Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1228. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_ endo_PM6_IRC_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,131=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=1,131=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 C -2.77859 0.14902 -0.76692 C -1.93585 1.17364 -0.49838 C -0.76274 0.99857 0.35236 C -0.48968 -0.33517 0.8807 C -1.42787 -1.40192 0.54139 C -2.51562 -1.17097 -0.23118 H 0.88661 2.04203 1.30073 H -3.66161 0.27916 -1.38877 H -2.10993 2.17181 -0.90121 C 0.1293 2.02191 0.52465 C 0.67835 -0.62054 1.54623 H -1.21495 -2.39383 0.93891 H -3.21966 -1.96624 -0.47656 H 0.90996 -1.62703 1.87116 O 1.76729 1.13226 -0.44904 O 1.81704 -1.38208 -1.15882 S 2.06551 -0.27961 -0.28937 H 0.05796 2.94959 -0.03016 H 1.24499 0.12953 2.08547 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 6 0 -2.778593 0.149024 -0.766920 2 6 0 -1.935846 1.173643 -0.498384 3 6 0 -0.762740 0.998572 0.352360 4 6 0 -0.489679 -0.335168 0.880700 5 6 0 -1.427874 -1.401924 0.541389 6 6 0 -2.515617 -1.170965 -0.231175 7 1 0 0.886611 2.042028 1.300730 8 1 0 -3.661609 0.279164 -1.388766 9 1 0 -2.109927 2.171810 -0.901212 10 6 0 0.129299 2.021911 0.524651 11 6 0 0.678350 -0.620536 1.546228 12 1 0 -1.214949 -2.393825 0.938912 13 1 0 -3.219658 -1.966238 -0.476556 14 1 0 0.909958 -1.627030 1.871155 15 8 0 1.767294 1.132258 -0.449039 16 8 0 1.817044 -1.382081 -1.158816 17 16 0 2.065507 -0.279612 -0.289365 18 1 0 0.057957 2.949592 -0.030156 19 1 0 1.244990 0.129531 2.085466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.457271 1.459655 0.000000 4 C 2.861507 2.503953 1.460331 0.000000 5 C 2.437530 2.823599 2.498103 1.460586 0.000000 6 C 1.448637 2.429963 2.849558 2.457488 1.354024 7 H 4.614365 3.457914 2.169923 2.778788 4.218323 8 H 1.087817 2.138020 3.457240 3.948293 3.397223 9 H 2.134669 1.090372 2.182394 3.476399 3.913805 10 C 3.692113 2.455806 1.368445 2.462869 3.761345 11 C 4.230051 3.772736 2.474585 1.374283 2.460985 12 H 3.438157 3.913099 3.472304 2.183455 1.089600 13 H 2.180180 3.392271 3.938737 3.457646 2.136622 14 H 4.870238 4.642961 3.463877 2.146833 2.698964 15 O 4.661854 3.703700 2.657289 3.002578 4.196680 16 O 4.859809 4.588254 3.821838 3.252172 3.663411 17 S 4.886419 4.262214 3.169313 2.810892 3.762107 18 H 4.053643 2.710808 2.150893 3.452421 4.633578 19 H 4.932110 4.228968 2.791034 2.162518 3.445828 6 7 8 9 10 6 C 0.000000 7 H 4.923943 0.000000 8 H 2.180869 5.570223 0.000000 9 H 3.433319 3.720838 2.495503 0.000000 10 C 4.214417 1.084539 4.590132 2.658889 0.000000 11 C 3.696425 2.681956 5.315910 4.643452 2.885759 12 H 2.134532 4.921815 4.306867 5.003205 4.634365 13 H 1.090112 6.007195 2.463590 4.305262 5.303137 14 H 4.045040 3.713208 5.929577 5.588999 3.967023 15 O 4.867815 2.159855 5.575289 4.039551 2.102994 16 O 4.435881 4.317360 5.729594 5.302603 4.155684 17 S 4.667397 3.050936 5.858393 4.880377 3.115852 18 H 4.862374 1.811518 4.776210 2.462398 1.083279 19 H 4.604376 2.098068 6.013933 4.934229 2.694812 11 12 13 14 15 11 C 0.000000 12 H 2.664201 0.000000 13 H 4.593151 2.491032 0.000000 14 H 1.082705 2.443825 4.762409 0.000000 15 O 2.870397 4.822182 5.871212 3.705671 0.000000 16 O 3.032134 3.823228 5.116159 3.172307 2.613075 17 S 2.325905 4.091449 5.550920 2.796189 1.451828 18 H 3.951669 5.577767 5.925151 5.028554 2.529822 19 H 1.083725 3.705835 5.557813 1.801023 2.775244 16 17 18 19 16 O 0.000000 17 S 1.425874 0.000000 18 H 4.809538 3.811195 0.000000 19 H 3.624580 2.545676 3.719899 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): 1.6575124 0.8107529 0.6888742 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250779804753 0.281614547227 -1.449268765833 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 C2 Shell 2 SP 6 bf 5 - 8 -3.658218775442 2.217863847778 -0.941809269012 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 C3 Shell 3 SP 6 bf 9 - 12 -1.441369710597 1.887027603968 0.665863900184 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 C4 Shell 4 SP 6 bf 13 - 16 -0.925359203025 -0.633375728507 1.664281805232 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 17 - 20 -2.698290812268 -2.649252419120 1.023076941357 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 21 - 24 -4.753827185231 -2.212803161194 -0.436857438770 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 H7 Shell 7 S 6 bf 25 - 25 1.675451976404 3.858873675684 2.458023472828 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 H8 Shell 8 S 6 bf 26 - 26 -6.919438215709 0.527543506161 -2.624387402663 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 H9 Shell 9 S 6 bf 27 - 27 -3.987184190381 4.104126112662 -1.703043867670 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 C10 Shell 10 SP 6 bf 28 - 31 0.244339699256 3.820858055069 0.991446705345 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 C11 Shell 11 SP 6 bf 32 - 35 1.281895722243 -1.172643095596 2.921947459000 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 H12 Shell 12 S 6 bf 36 - 36 -2.295920875423 -4.523673660055 1.774286542880 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 37 - 37 -6.084271861554 -3.715651332073 -0.900560326983 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 H14 Shell 14 S 6 bf 38 - 38 1.719571412428 -3.074641109989 3.535970502180 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 O15 Shell 15 SP 6 bf 39 - 42 3.339701656292 2.139657531769 -0.848560732985 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 O16 Shell 16 SP 6 bf 43 - 46 3.433715531403 -2.611754583465 -2.189844878406 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 S17 Shell 17 SPD 6 bf 47 - 55 3.903242555558 -0.528390103468 -0.546820602442 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 H18 Shell 18 S 6 bf 56 - 56 0.109522857484 5.573921083750 -0.056986581263 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 2.352690138181 0.244778115719 3.940959599444 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 341.0623450030 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) = -0.540825148101E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01505 0.27695 -0.16400 0.36625 0.17674 2 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 3 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02354 0.30725 -0.15144 0.14488 0.38240 6 1PX 0.01036 0.03228 0.00479 -0.13181 0.03105 7 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 8 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01746 9 3 C 1S 0.06817 0.38383 -0.10967 -0.27891 0.29208 10 1PX 0.02353 -0.01062 0.04870 -0.16611 -0.03750 11 1PY -0.01771 -0.05940 0.03622 -0.04586 0.19155 12 1PZ 0.00482 -0.00585 0.01388 -0.08309 -0.08855 13 4 C 1S 0.09724 0.38047 -0.12674 -0.27198 -0.30997 14 1PX 0.03425 -0.03686 0.04713 -0.15042 -0.04023 15 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 16 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 17 5 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 18 1PX 0.01454 -0.00724 0.01903 -0.15422 -0.04002 19 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 21 6 C 1S 0.01744 0.28020 -0.16933 0.37493 -0.15798 22 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08770 23 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 24 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.02620 0.08192 0.01765 -0.15044 0.09582 26 8 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07087 27 9 H 1S 0.00664 0.09597 -0.04539 0.03481 0.17745 28 10 C 1S 0.04406 0.20568 -0.00361 -0.33846 0.31398 29 1PX 0.00053 -0.05323 0.03962 0.04410 -0.08910 30 1PY -0.02947 -0.08543 0.00445 0.08566 -0.03169 31 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 32 11 C 1S 0.09885 0.18263 -0.02665 -0.30868 -0.30687 33 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 34 1PY 0.01570 0.03645 0.01517 -0.05435 0.02753 35 1PZ -0.04586 -0.04854 0.01270 0.04141 0.04128 36 12 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 37 13 H 1S 0.00366 0.08045 -0.05199 0.14333 -0.06412 38 14 H 1S 0.03501 0.05693 -0.01691 -0.10552 -0.14018 39 15 O 1S 0.39511 0.16915 0.59368 0.15448 0.03066 40 1PX 0.02486 -0.01491 0.04288 0.05874 -0.02198 41 1PY -0.23577 -0.03171 -0.17858 -0.06509 0.01467 42 1PZ 0.00747 0.03343 0.04028 -0.03086 0.00264 43 16 O 1S 0.47508 -0.28187 -0.47894 -0.02377 0.05897 44 1PX 0.02956 -0.02665 -0.03269 0.00838 0.00905 45 1PY 0.22481 -0.07527 -0.09054 0.00981 0.01409 46 1PZ 0.14907 -0.05981 -0.10117 -0.01354 -0.00149 47 17 S 1S 0.62511 -0.05901 0.05842 0.03922 -0.00586 48 1PX -0.12198 -0.02338 -0.01399 0.03445 0.01738 49 1PY 0.01079 0.16721 0.42122 0.08142 -0.00053 50 1PZ -0.18347 0.09979 0.09835 -0.05423 -0.04740 51 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 52 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 53 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 54 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 55 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 56 18 H 1S 0.01078 0.06884 -0.00174 -0.11759 0.14625 57 19 H 1S 0.04545 0.07305 0.00803 -0.13946 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.26365 0.30220 0.10913 0.16770 -0.18833 2 1PX -0.03378 -0.11956 -0.06544 -0.05363 0.07108 3 1PY -0.20568 -0.15400 -0.22695 0.06319 -0.09169 4 1PZ 0.03406 -0.03767 0.02126 -0.05288 0.07414 5 2 C 1S -0.30083 -0.17142 -0.28633 -0.07348 0.10648 6 1PX 0.13936 -0.14440 0.05281 -0.15107 0.18572 7 1PY 0.06896 -0.04313 -0.17302 -0.07632 0.08888 8 1PZ 0.07017 -0.08815 0.08590 -0.08115 0.10134 9 3 C 1S 0.10888 -0.19991 0.21730 -0.14606 0.16045 10 1PX 0.13705 0.17437 0.10163 0.08221 -0.11980 11 1PY 0.14117 0.14448 -0.25720 -0.06326 0.03446 12 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 13 4 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13087 14 1PX -0.14826 0.22227 -0.01403 -0.04674 0.09432 15 1PY 0.01979 -0.00031 0.30596 -0.10001 0.13130 16 1PZ -0.08518 0.12751 -0.08086 0.02868 0.05403 17 5 C 1S 0.28025 -0.19862 -0.29884 0.04901 -0.12705 18 1PX -0.16265 -0.12119 -0.01988 0.15538 -0.18487 19 1PY -0.05310 -0.07509 0.18804 0.06583 -0.06200 20 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 21 6 C 1S 0.30188 0.27570 0.10343 -0.14674 0.19183 22 1PX 0.08464 -0.16802 -0.14115 0.00150 -0.04886 23 1PY -0.14293 0.05062 0.14544 0.10890 -0.12682 24 1PZ 0.09581 -0.12550 -0.13064 -0.02701 0.00519 25 7 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16429 26 8 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 28 10 C 1S 0.36729 0.27447 -0.15001 0.12079 -0.20912 29 1PX -0.01727 0.09132 -0.02568 0.14434 -0.10422 30 1PY -0.00272 0.05760 -0.17512 0.07432 -0.11821 31 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07159 32 11 C 1S -0.33200 0.31790 -0.16511 -0.09025 0.23976 33 1PX 0.02960 0.09550 -0.07814 -0.16669 0.10616 34 1PY 0.00327 0.02338 0.14302 -0.01677 0.00501 35 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13811 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 37 13 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 38 14 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 39 15 O 1S 0.05732 -0.05198 -0.03151 0.41804 0.29726 40 1PX -0.03521 -0.04908 0.00430 -0.07434 -0.01833 41 1PY 0.03716 0.03395 -0.03244 0.25307 0.15719 42 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04155 43 16 O 1S 0.06568 -0.01846 -0.00127 0.40032 0.31365 44 1PX 0.00669 -0.00848 -0.00029 -0.03161 -0.03585 45 1PY 0.00565 -0.00714 0.00759 -0.14191 -0.15212 46 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 47 17 S 1S -0.04023 0.03297 -0.00696 -0.41634 -0.31014 48 1PX 0.01674 -0.03053 -0.00519 -0.01563 -0.02093 49 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 50 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 51 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 52 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 53 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 54 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 55 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 56 18 H 1S 0.16776 0.13581 -0.17390 0.08564 -0.13452 57 19 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18002 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03858 -0.03063 -0.19098 -0.01700 -0.01867 2 1PX 0.30360 0.01606 0.14047 -0.04011 -0.10127 3 1PY 0.00764 0.30611 -0.03166 0.03913 0.03066 4 1PZ 0.20127 -0.07349 0.09188 0.05559 -0.04724 5 2 C 1S -0.00557 0.08366 0.17286 0.01085 0.01849 6 1PX -0.00724 -0.23843 -0.00777 -0.08596 0.04000 7 1PY -0.27423 0.02785 0.20117 0.05546 0.01574 8 1PZ 0.07678 -0.16296 -0.07575 0.05894 0.05471 9 3 C 1S -0.09190 -0.02705 -0.21228 -0.01082 0.06878 10 1PX -0.11644 0.17190 -0.10945 -0.11267 -0.09375 11 1PY -0.15451 -0.16601 -0.14002 0.01967 -0.13597 12 1PZ -0.02313 0.17010 -0.05928 0.21459 0.02852 13 4 C 1S -0.10236 -0.02697 0.20188 0.05863 0.02353 14 1PX -0.15141 0.08170 0.16005 -0.10872 -0.12603 15 1PY 0.05269 0.27298 -0.03030 0.07570 0.08706 16 1PZ -0.09880 -0.01193 0.05992 0.20844 -0.02677 17 5 C 1S -0.00620 0.07845 -0.18115 -0.00658 -0.00804 18 1PX -0.11176 -0.19916 -0.05141 -0.07878 0.04877 19 1PY 0.22486 -0.20048 0.18749 0.05287 -0.05404 20 1PZ -0.12768 -0.07264 -0.10221 0.08094 0.08924 21 6 C 1S -0.03727 -0.02565 0.18476 0.01429 -0.02107 22 1PX 0.25917 0.12190 -0.10274 -0.04041 -0.13823 23 1PY 0.22779 -0.24828 -0.12712 -0.01217 -0.11629 24 1PZ 0.11134 0.14844 -0.04242 0.07615 -0.02685 25 7 H 1S 0.19354 0.16451 0.10399 0.08799 0.09190 26 8 H 1S -0.25328 0.02633 -0.21268 -0.00536 0.07160 27 9 H 1S -0.18350 0.11601 0.24060 0.03695 -0.00012 28 10 C 1S 0.06475 -0.05332 0.01708 0.04890 -0.03255 29 1PX 0.22167 0.17263 0.20518 -0.07226 0.13491 30 1PY 0.15025 -0.20804 0.29068 0.13077 -0.00038 31 1PZ 0.09526 0.21578 -0.00984 0.19772 0.06729 32 11 C 1S 0.06815 -0.05980 -0.02747 0.04064 -0.01657 33 1PX 0.25318 0.06636 -0.26016 -0.09831 0.07588 34 1PY 0.02640 0.32442 0.11955 0.11920 -0.06328 35 1PZ 0.14571 -0.02014 -0.21400 0.22734 0.09508 36 12 H 1S -0.17605 0.10698 -0.24343 -0.02849 0.06250 37 13 H 1S -0.25527 0.03184 0.21004 0.02027 0.12017 38 14 H 1S 0.07796 -0.21223 -0.17338 -0.02488 0.06889 39 15 O 1S 0.01548 -0.02771 0.00328 -0.09497 0.27029 40 1PX -0.02268 -0.07671 -0.04005 0.45798 0.05676 41 1PY 0.06263 -0.00536 0.04540 -0.12521 0.48180 42 1PZ 0.09597 0.13691 0.01595 -0.15938 -0.00978 43 16 O 1S 0.00681 0.05618 -0.05058 0.08530 -0.25814 44 1PX 0.00313 -0.04405 -0.01649 0.29474 0.30340 45 1PY -0.02291 -0.05165 0.05080 0.00583 0.20710 46 1PZ 0.04022 0.00127 0.03779 -0.26846 0.35891 47 17 S 1S 0.03072 -0.00735 0.01926 -0.00646 0.07336 48 1PX 0.00189 -0.06359 -0.04072 0.39723 0.22147 49 1PY -0.03499 0.00451 -0.02760 0.18219 -0.30997 50 1PZ 0.08731 0.08971 -0.00889 -0.21497 -0.00505 51 1D 0 0.00267 -0.00281 0.00171 0.01162 0.01557 52 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 53 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06066 54 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01039 55 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 56 18 H 1S 0.07235 -0.22058 0.18061 0.03611 -0.04288 57 19 H 1S 0.18854 0.14151 -0.11889 0.11850 0.02531 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.03620 -0.03056 0.01381 0.05908 0.02612 2 1PX -0.20466 -0.23913 0.18039 -0.03972 -0.03047 3 1PY -0.11154 -0.06664 -0.04195 0.00137 -0.28760 4 1PZ -0.09230 -0.14955 0.11778 -0.08939 0.20260 5 2 C 1S 0.01946 -0.06579 0.01680 -0.06879 0.04245 6 1PX 0.14708 -0.06089 -0.08301 0.07924 0.08196 7 1PY 0.17234 0.40625 -0.01153 -0.10181 0.18470 8 1PZ 0.06741 -0.17332 -0.05847 0.00145 0.14731 9 3 C 1S 0.02346 -0.04403 -0.02538 -0.01000 -0.05467 10 1PX -0.17792 0.17302 0.15873 -0.01771 -0.13880 11 1PY -0.12359 0.06545 0.24163 -0.02059 0.22697 12 1PZ -0.05115 0.06959 0.03756 -0.13014 0.01359 13 4 C 1S 0.03932 0.04620 -0.03068 0.01777 -0.04983 14 1PX -0.21370 -0.15732 0.19040 0.15518 -0.01938 15 1PY -0.03502 -0.03196 -0.13918 0.07408 -0.14790 16 1PZ -0.14805 -0.08089 0.08457 0.01858 0.20633 17 5 C 1S 0.02378 0.05966 -0.02715 0.05498 0.06996 18 1PX 0.18484 -0.11685 -0.03916 -0.06128 0.08358 19 1PY 0.06893 0.40581 0.02036 -0.12806 -0.03324 20 1PZ 0.10006 -0.17745 -0.07192 -0.05218 0.21986 21 6 C 1S -0.02188 0.03194 0.05396 -0.04949 0.00716 22 1PX -0.17868 0.23997 0.09807 0.12996 -0.09953 23 1PY -0.04144 0.11256 0.13239 0.02551 0.33998 24 1PZ -0.10191 0.12754 0.00213 0.02962 -0.01311 25 7 H 1S 0.12418 -0.11247 -0.01215 -0.27503 0.09300 26 8 H 1S 0.13025 0.17881 -0.15483 0.09509 -0.07940 27 9 H 1S 0.09217 0.29312 0.02059 -0.10802 0.09915 28 10 C 1S -0.02746 -0.02140 0.01516 -0.03231 -0.04341 29 1PX 0.13821 -0.11002 -0.10613 -0.15901 0.01856 30 1PY 0.10662 -0.08609 -0.26420 0.25772 -0.12939 31 1PZ 0.09385 -0.08806 0.07899 -0.37963 0.16334 32 11 C 1S -0.06368 0.02051 -0.01738 0.02974 -0.02586 33 1PX 0.20501 0.13065 -0.18680 -0.00439 -0.06033 34 1PY 0.00259 0.02102 -0.13433 0.43048 0.38981 35 1PZ 0.02517 0.09362 -0.20411 -0.08184 0.05956 36 12 H 1S 0.02137 -0.29557 -0.05236 0.08177 0.12641 37 13 H 1S 0.11425 -0.17799 -0.09178 -0.11137 -0.13534 38 14 H 1S 0.00471 0.02795 0.00583 -0.28427 -0.27239 39 15 O 1S -0.08593 0.05093 0.05635 0.05411 0.03581 40 1PX 0.12502 -0.02936 0.23423 0.11549 -0.12702 41 1PY -0.12770 0.06868 0.09116 0.10289 0.05871 42 1PZ 0.40023 -0.05094 0.28494 0.05759 0.02350 43 16 O 1S 0.20929 -0.04086 0.06796 0.02769 -0.06068 44 1PX -0.03619 0.02999 0.24969 0.14106 -0.10617 45 1PY -0.37226 0.03605 -0.27040 -0.14045 0.12737 46 1PZ 0.02252 0.05639 0.17383 0.10487 0.08065 47 17 S 1S 0.07591 -0.00170 0.08339 0.05280 -0.02533 48 1PX 0.04416 0.00839 0.24945 0.12811 -0.11597 49 1PY 0.07935 -0.05551 -0.06345 -0.05519 -0.05338 50 1PZ 0.34094 -0.00661 0.24284 0.13852 -0.02364 51 1D 0 -0.04884 0.00614 -0.04651 -0.01241 0.00823 52 1D+1 -0.01744 0.00050 -0.03382 -0.02080 0.01473 53 1D-1 0.01012 0.00270 0.02946 0.00886 0.02580 54 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00855 55 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 56 18 H 1S 0.01232 -0.01760 -0.18778 0.29804 -0.17256 57 19 H 1S 0.07342 0.09709 -0.20744 0.17896 0.18922 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S 0.00549 0.02910 0.00091 0.01795 0.00650 2 1PX -0.19360 -0.25699 -0.15969 0.03883 0.02850 3 1PY 0.20733 -0.10009 0.07031 -0.25491 -0.03227 4 1PZ 0.22892 -0.15144 0.08845 0.17816 0.08668 5 2 C 1S -0.03335 0.00308 0.00503 -0.01065 -0.01873 6 1PX -0.22447 0.26396 0.03538 -0.10742 -0.08860 7 1PY -0.01657 0.07996 -0.01520 0.25270 0.05091 8 1PZ 0.25876 0.18730 0.11822 -0.09242 -0.05114 9 3 C 1S 0.02278 0.06338 0.00112 0.01128 0.01115 10 1PX -0.14894 -0.27711 -0.01789 0.11988 0.10694 11 1PY 0.06819 -0.04913 -0.01512 -0.28992 -0.06184 12 1PZ 0.27284 -0.08629 -0.15364 0.15394 0.04625 13 4 C 1S 0.02285 -0.05794 -0.00766 0.00237 0.01047 14 1PX -0.08805 0.26405 0.00372 0.03810 -0.01315 15 1PY 0.08962 0.09197 -0.01525 0.34541 0.09019 16 1PZ 0.21230 0.04261 0.10914 -0.05561 -0.02377 17 5 C 1S -0.02773 -0.00491 -0.00712 -0.01802 -0.00694 18 1PX -0.25212 -0.22495 -0.18170 -0.06699 -0.02086 19 1PY 0.09006 -0.15409 0.06971 -0.30202 -0.05380 20 1PZ 0.17332 -0.21046 0.14180 0.10412 0.06673 21 6 C 1S -0.00163 -0.03049 -0.00689 0.01486 0.00818 22 1PX -0.11075 0.28662 -0.07795 -0.02812 -0.05026 23 1PY -0.03925 0.07554 0.01362 0.31419 0.07630 24 1PZ 0.32503 0.08949 0.24443 -0.01784 0.02511 25 7 H 1S -0.11055 0.18918 -0.02598 -0.05173 -0.11263 26 8 H 1S 0.04228 0.24987 0.07407 -0.12848 -0.06256 27 9 H 1S -0.07574 -0.03089 -0.05143 0.24624 0.06156 28 10 C 1S 0.00244 -0.03784 -0.02885 -0.02395 -0.01987 29 1PX -0.18272 0.15950 0.14554 0.05425 -0.04850 30 1PY 0.14395 0.09795 -0.07635 0.13261 0.01235 31 1PZ -0.00643 0.21884 -0.17709 -0.08405 -0.15180 32 11 C 1S -0.01310 0.05462 0.01165 -0.02088 -0.01032 33 1PX -0.09836 -0.16788 -0.10484 0.05106 0.03000 34 1PY -0.10080 -0.12035 -0.04587 -0.17563 -0.06268 35 1PZ 0.01522 -0.19119 0.02756 -0.00375 0.00906 36 12 H 1S -0.06655 0.01356 -0.04384 0.24684 0.05701 37 13 H 1S 0.01962 -0.23747 -0.01735 -0.17206 -0.02069 38 14 H 1S 0.05069 0.04602 0.02519 0.13927 0.04935 39 15 O 1S 0.04372 -0.00147 -0.04436 -0.00842 -0.00583 40 1PX -0.01557 0.14001 -0.46466 -0.11617 0.32800 41 1PY -0.02689 0.04910 -0.08795 -0.08743 0.26564 42 1PZ 0.03725 0.00698 0.34555 -0.12959 0.51020 43 16 O 1S -0.00496 -0.00501 0.01089 0.01009 0.00142 44 1PX -0.26794 -0.10729 0.47262 0.13631 -0.32077 45 1PY -0.14340 0.07513 0.11351 -0.15187 0.45472 46 1PZ 0.29537 -0.04287 -0.29303 0.03702 -0.28777 47 17 S 1S 0.00177 -0.01392 0.02028 0.01518 0.00920 48 1PX -0.15967 -0.01849 0.05205 0.01908 0.00136 49 1PY -0.07423 0.01705 0.04470 -0.01178 0.07675 50 1PZ 0.14038 -0.02933 -0.01626 0.00643 0.02167 51 1D 0 -0.05227 0.00899 0.03630 -0.01719 0.07003 52 1D+1 0.02177 0.00638 -0.03869 -0.01337 0.02848 53 1D-1 -0.01105 0.00252 0.07589 -0.03889 0.12110 54 1D+2 -0.03278 0.00838 0.02053 -0.00535 0.04000 55 1D-2 0.02977 0.03570 -0.12948 -0.04136 0.10623 56 18 H 1S 0.10694 -0.05579 -0.00493 0.12881 0.06983 57 19 H 1S -0.10201 -0.16650 -0.05010 -0.10169 -0.02816 26 27 28 29 30 O O O O V Eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 -0.03547 1 1 C 1S 0.00268 0.00274 0.00184 -0.00172 0.00091 2 1PX 0.21284 -0.00197 0.16260 -0.16603 -0.09776 3 1PY -0.10768 0.01225 -0.06427 0.06273 0.04284 4 1PZ -0.34336 0.03997 -0.24057 0.23766 0.15011 5 2 C 1S 0.00056 -0.01733 -0.00362 0.00972 -0.01194 6 1PX 0.20840 -0.19963 0.07471 -0.14286 0.16009 7 1PY -0.07391 0.07081 -0.03706 0.07150 -0.07346 8 1PZ -0.28635 0.22082 -0.12059 0.24812 -0.27247 9 3 C 1S 0.01276 0.00724 0.00844 0.00244 0.00354 10 1PX -0.01356 -0.20924 -0.16360 0.11141 0.03911 11 1PY -0.03585 0.09705 0.08304 -0.06929 -0.03797 12 1PZ 0.01098 0.37556 0.25464 -0.17907 -0.05788 13 4 C 1S 0.01649 0.01242 0.00863 0.00430 0.01239 14 1PX -0.15785 -0.01321 -0.13216 -0.05247 0.17925 15 1PY 0.11686 0.02547 0.05736 0.01486 -0.04835 16 1PZ 0.35683 -0.01761 0.22630 0.14549 -0.30015 17 5 C 1S -0.02149 0.00095 -0.00418 -0.01102 -0.00904 18 1PX -0.10364 0.25593 -0.05764 0.15896 0.13980 19 1PY -0.01864 -0.10346 0.01743 -0.07862 -0.07093 20 1PZ 0.06158 -0.37369 0.07673 -0.27846 -0.23027 21 6 C 1S 0.00449 0.00096 0.00158 0.00369 0.00034 22 1PX 0.10422 0.22122 0.05860 0.13552 -0.19447 23 1PY -0.01526 -0.09224 -0.02301 -0.05193 0.08144 24 1PZ -0.09665 -0.35667 -0.08188 -0.18454 0.29679 25 7 H 1S -0.01370 -0.08124 -0.03796 0.01146 -0.01290 26 8 H 1S 0.01171 -0.01741 -0.00075 0.00583 -0.00292 27 9 H 1S 0.00691 0.00636 -0.00269 0.00190 0.00493 28 10 C 1S -0.00846 -0.02846 -0.02554 0.01566 -0.03005 29 1PX 0.01662 -0.21309 -0.10202 0.24961 -0.32524 30 1PY 0.02210 0.14208 0.05458 -0.16347 0.20199 31 1PZ -0.03390 0.10939 0.07715 -0.25134 0.33663 32 11 C 1S -0.03819 0.00160 -0.02783 -0.05734 -0.04038 33 1PX -0.29367 0.01890 -0.01810 -0.28193 -0.21123 34 1PY -0.04288 0.00253 -0.02824 -0.00183 0.01418 35 1PZ 0.38783 0.01224 -0.03830 0.39110 0.30780 36 12 H 1S 0.00653 0.00870 -0.00154 -0.00515 0.00700 37 13 H 1S -0.02954 0.00573 -0.00168 -0.00650 -0.00267 38 14 H 1S 0.05506 0.00596 -0.00529 0.01738 0.00936 39 15 O 1S -0.01921 0.04050 0.03105 -0.05284 0.04917 40 1PX -0.04157 -0.20510 -0.26776 -0.04672 -0.20260 41 1PY -0.17928 -0.08986 0.29796 0.10173 0.02078 42 1PZ 0.25912 0.25074 -0.12154 -0.05771 0.10054 43 16 O 1S -0.02271 -0.01576 0.01665 0.00309 -0.01201 44 1PX -0.05398 0.20833 -0.11621 -0.22852 -0.11349 45 1PY 0.02674 0.14321 -0.12529 -0.15795 -0.02208 46 1PZ 0.29369 -0.00904 -0.38175 -0.00876 -0.01156 47 17 S 1S -0.12814 -0.12405 0.40071 0.22278 0.06946 48 1PX -0.05685 -0.10184 0.09570 0.19456 0.18853 49 1PY 0.01823 -0.02370 -0.07416 0.03697 -0.04995 50 1PZ -0.07161 -0.01440 0.26012 0.00786 -0.01126 51 1D 0 -0.08090 -0.00551 0.11078 0.00099 -0.01036 52 1D+1 0.02487 -0.01594 0.00135 0.03538 0.03052 53 1D-1 0.07674 0.08469 -0.10786 -0.06423 0.00147 54 1D+2 -0.11435 -0.04960 0.22882 0.08446 0.05578 55 1D-2 -0.00825 -0.06147 -0.01241 0.02907 -0.02783 56 18 H 1S 0.02582 0.05519 0.00130 -0.01468 -0.00334 57 19 H 1S -0.02400 0.00905 -0.06032 0.00560 0.03855 31 32 33 34 35 V V V V V Eigenvalues -- -0.00813 0.02268 0.03184 0.04512 0.09321 1 1 C 1S -0.00140 0.00110 -0.00079 -0.00278 -0.00385 2 1PX 0.13517 -0.12002 0.13822 0.19240 0.18863 3 1PY -0.05655 0.04825 -0.06168 -0.08087 -0.07837 4 1PZ -0.20566 0.18192 -0.21084 -0.29361 -0.28916 5 2 C 1S 0.00198 0.00448 -0.00980 0.00286 0.00323 6 1PX -0.08951 0.06749 -0.26143 -0.09760 -0.19294 7 1PY 0.03870 -0.02725 0.10689 0.04222 0.08324 8 1PZ 0.13876 -0.08713 0.35874 0.15048 0.28944 9 3 C 1S 0.00757 -0.01520 -0.00805 0.02057 -0.03405 10 1PX -0.12984 0.10270 0.16425 -0.12416 0.19252 11 1PY 0.05621 -0.05370 -0.09456 0.05248 -0.08692 12 1PZ 0.19846 -0.16520 -0.26931 0.21019 -0.32658 13 4 C 1S 0.00389 0.02479 0.00338 -0.02122 0.03617 14 1PX 0.14021 -0.11886 0.15315 0.10775 -0.19562 15 1PY -0.05253 0.05461 -0.05225 -0.06358 0.10298 16 1PZ -0.18629 0.21958 -0.28381 -0.17778 0.33793 17 5 C 1S 0.00662 -0.00194 -0.00827 -0.00243 -0.00428 18 1PX -0.05904 -0.01754 -0.25220 0.11394 0.18810 19 1PY 0.03438 0.00233 0.08447 -0.04839 -0.07511 20 1PZ 0.10459 0.02241 0.36253 -0.17599 -0.28381 21 6 C 1S 0.00101 -0.00009 -0.00204 0.00244 0.00570 22 1PX -0.02221 0.10035 0.14853 -0.21043 -0.18656 23 1PY 0.01016 -0.04316 -0.06144 0.08907 0.08104 24 1PZ 0.03380 -0.14831 -0.23571 0.32166 0.29078 25 7 H 1S -0.02330 0.01797 0.00981 0.00286 0.01668 26 8 H 1S 0.00122 0.00094 -0.00418 0.00197 0.00185 27 9 H 1S -0.00026 -0.00037 0.00187 0.00144 -0.00712 28 10 C 1S -0.00153 0.01107 -0.00549 0.01872 0.00568 29 1PX 0.10628 -0.07107 -0.21395 0.21094 -0.15290 30 1PY -0.06369 0.04329 0.12383 -0.12086 0.08023 31 1PZ -0.12108 0.08828 0.21797 -0.20421 0.13976 32 11 C 1S 0.05026 0.01460 -0.03755 -0.04602 0.02522 33 1PX 0.09939 0.10404 -0.16910 -0.15402 0.14513 34 1PY 0.00823 -0.00804 0.00567 -0.00334 0.00482 35 1PZ -0.14306 -0.16408 0.22970 0.19297 -0.16372 36 12 H 1S -0.00157 -0.00076 0.00296 -0.00167 0.00680 37 13 H 1S 0.00125 -0.00063 -0.00298 -0.00199 -0.00171 38 14 H 1S 0.00952 -0.00749 0.00118 -0.01248 0.00424 39 15 O 1S -0.01287 0.09999 0.04088 0.02254 0.04708 40 1PX -0.26866 -0.13192 -0.02216 0.08277 -0.00353 41 1PY -0.06695 -0.29557 -0.01180 -0.14238 -0.04240 42 1PZ 0.12899 -0.15762 -0.00557 -0.20516 0.09272 43 16 O 1S 0.00656 0.09224 -0.00042 0.07025 -0.05579 44 1PX -0.30378 -0.15161 0.00933 0.05157 -0.04890 45 1PY -0.03317 0.35065 0.03491 0.22903 -0.06985 46 1PZ 0.17775 0.00500 -0.05487 -0.04844 -0.05516 47 17 S 1S -0.04107 -0.17549 0.02146 -0.07278 0.00053 48 1PX 0.60121 0.42773 -0.02318 -0.01984 0.03216 49 1PY 0.12413 -0.12787 -0.08789 -0.06526 -0.15925 50 1PZ -0.32413 0.43616 0.12968 0.44798 -0.15168 51 1D 0 -0.05869 -0.00705 0.00177 0.01404 -0.02375 52 1D+1 0.03528 0.08701 0.01916 0.05622 -0.02734 53 1D-1 0.01615 0.06039 0.00059 0.03998 -0.06538 54 1D+2 0.02528 -0.12329 0.00462 -0.10654 0.01392 55 1D-2 0.01007 -0.02505 -0.02144 -0.00038 -0.03667 56 18 H 1S 0.01026 -0.00656 -0.01346 0.01727 -0.02411 57 19 H 1S 0.04458 -0.02867 0.01932 0.00363 -0.02971 36 37 38 39 40 V V V V V Eigenvalues -- 0.10419 0.14092 0.14311 0.15866 0.16928 1 1 C 1S -0.00117 -0.05682 -0.00979 0.18095 -0.13104 2 1PX 0.03592 -0.03982 0.09452 0.09717 0.03375 3 1PY -0.01501 0.24184 0.10948 -0.30813 0.41394 4 1PZ -0.05707 -0.08430 0.02818 0.15093 -0.09155 5 2 C 1S -0.00248 -0.10994 0.14091 0.12573 0.13903 6 1PX -0.04972 -0.15484 0.30726 0.16262 0.29307 7 1PY 0.01994 0.14354 0.03281 -0.05028 0.14349 8 1PZ 0.06278 -0.15684 0.20630 0.11830 0.15467 9 3 C 1S -0.01691 -0.05889 -0.09479 -0.35235 -0.16148 10 1PX 0.05432 -0.21678 0.33497 0.10570 0.22109 11 1PY -0.02662 0.43057 0.09499 0.33762 -0.00221 12 1PZ -0.11284 -0.24829 0.17330 0.00380 0.15069 13 4 C 1S 0.01246 0.11936 -0.14078 0.42700 0.23708 14 1PX -0.05202 -0.04964 0.34551 -0.12275 -0.13700 15 1PY 0.03118 0.47002 0.27458 0.17308 -0.21446 16 1PZ 0.07242 -0.15651 0.12480 -0.15341 -0.04136 17 5 C 1S -0.00214 0.05520 0.17346 -0.11807 -0.14735 18 1PX 0.03367 0.00682 0.30465 -0.10511 -0.28260 19 1PY -0.01601 0.15993 0.29379 -0.16941 -0.15203 20 1PZ -0.05668 -0.03386 0.13267 -0.01898 -0.14177 21 6 C 1S 0.00069 0.06622 0.02310 -0.17004 0.16971 22 1PX -0.03528 -0.07483 0.11460 0.04581 -0.16710 23 1PY 0.01564 0.22720 0.06834 -0.33916 0.31229 24 1PZ 0.05099 -0.11623 0.05090 0.12184 -0.19647 25 7 H 1S -0.00360 0.11423 -0.11377 -0.02935 -0.10499 26 8 H 1S -0.00151 -0.10076 0.13692 0.08153 0.04777 27 9 H 1S -0.00298 -0.18690 -0.03165 0.02035 -0.17158 28 10 C 1S -0.01124 -0.03452 -0.10056 0.04833 0.02271 29 1PX -0.11085 0.03759 0.14704 0.02453 0.04121 30 1PY 0.05893 0.10114 0.13043 0.04344 0.00119 31 1PZ 0.09805 -0.09222 0.08763 -0.03711 0.04915 32 11 C 1S -0.00099 0.02886 -0.06465 -0.10259 -0.06588 33 1PX 0.02006 -0.08695 0.13141 0.08400 0.05463 34 1PY -0.01284 0.08907 0.04140 0.01005 -0.07390 35 1PZ -0.03672 -0.02688 0.11080 0.05509 0.01521 36 12 H 1S 0.00359 0.18396 0.02546 -0.04314 0.12128 37 13 H 1S -0.00103 0.05681 0.17096 -0.07458 -0.07710 38 14 H 1S 0.02147 0.14546 0.05884 0.09317 -0.05111 39 15 O 1S -0.16449 0.00125 -0.00063 -0.00075 -0.00078 40 1PX -0.15169 0.00095 0.00124 0.00438 0.00106 41 1PY 0.28834 -0.01019 0.00343 -0.00160 0.00251 42 1PZ -0.14121 -0.00365 -0.00158 -0.00132 0.00138 43 16 O 1S 0.16924 -0.00086 0.00159 -0.00077 -0.00029 44 1PX 0.11597 -0.00400 0.00197 -0.00068 0.00113 45 1PY 0.11652 0.00289 0.00237 -0.00098 -0.00185 46 1PZ 0.29300 -0.00394 0.00040 -0.00251 -0.00006 47 17 S 1S 0.00722 -0.00152 0.00078 0.00155 0.00134 48 1PX -0.01020 0.00643 -0.00206 -0.00261 -0.00351 49 1PY 0.70652 -0.01080 0.00277 -0.00338 0.00225 50 1PZ 0.16317 0.00497 0.00804 0.00219 -0.00164 51 1D 0 0.12298 -0.00577 0.00023 -0.00167 0.00185 52 1D+1 0.03173 0.00079 0.00168 0.00326 0.00198 53 1D-1 0.24986 -0.00288 0.00310 -0.00173 -0.00005 54 1D+2 0.07027 -0.00420 0.00198 -0.00373 -0.00086 55 1D-2 0.14534 -0.00438 -0.00117 -0.00056 0.00201 56 18 H 1S -0.02009 -0.15602 0.04232 -0.12288 0.02152 57 19 H 1S -0.02011 -0.06525 -0.14942 0.00641 0.10038 41 42 43 44 45 V V V V V Eigenvalues -- 0.18169 0.18731 0.19370 0.20681 0.20817 1 1 C 1S 0.08931 0.24751 -0.00709 -0.26444 -0.21013 2 1PX 0.06585 0.18975 0.28320 -0.03680 -0.08699 3 1PY 0.11811 0.07820 0.15717 -0.06185 -0.10802 4 1PZ 0.01273 0.09406 0.14578 -0.00463 -0.02543 5 2 C 1S -0.16528 -0.21579 -0.23300 0.22516 0.19132 6 1PX -0.08923 0.10838 0.14494 -0.13042 -0.01683 7 1PY 0.16876 0.15327 0.11875 -0.02917 -0.21896 8 1PZ -0.10980 0.04471 0.05732 -0.07640 0.04991 9 3 C 1S 0.26521 0.32853 -0.21305 0.05077 -0.07844 10 1PX -0.05577 0.27101 -0.17419 0.08572 0.13830 11 1PY 0.12081 0.20756 -0.16272 0.07659 0.00140 12 1PZ -0.07740 0.06160 -0.03818 0.01409 0.10757 13 4 C 1S 0.30743 -0.18678 -0.04011 -0.12122 -0.06443 14 1PX 0.26314 -0.28059 -0.12254 -0.20197 0.06547 15 1PY -0.15363 -0.07105 0.04140 0.04588 0.10556 16 1PZ 0.17105 -0.10915 -0.08075 -0.11628 0.03413 17 5 C 1S -0.17964 0.02215 -0.27253 -0.21826 0.04243 18 1PX 0.14249 -0.05879 0.15239 0.29257 0.01097 19 1PY -0.17568 -0.07353 -0.04073 -0.10438 0.14904 20 1PZ 0.14894 -0.03247 0.11122 0.21638 -0.03385 21 6 C 1S 0.23122 -0.15210 0.03385 0.45053 0.02002 22 1PX 0.19469 0.00298 0.32821 0.11308 -0.06971 23 1PY -0.02128 -0.05331 0.13543 -0.12059 0.00689 24 1PZ 0.12878 0.02447 0.17643 0.10359 -0.04824 25 7 H 1S 0.17382 0.07009 0.10641 -0.17660 0.42274 26 8 H 1S -0.02479 -0.00721 0.31024 0.19366 0.09522 27 9 H 1S -0.08355 0.07006 0.11632 -0.18957 0.05263 28 10 C 1S -0.16168 -0.30272 0.12925 0.01330 -0.13595 29 1PX 0.04083 0.20962 -0.21606 0.13889 -0.23530 30 1PY 0.17256 0.30854 -0.19101 0.05895 0.14353 31 1PZ -0.08104 0.01676 -0.09498 0.10348 -0.30558 32 11 C 1S -0.21988 0.11681 0.00821 0.04273 -0.11735 33 1PX 0.32505 -0.27299 -0.13129 -0.19545 -0.12375 34 1PY -0.19495 -0.02755 -0.01381 0.07243 -0.32849 35 1PZ 0.18314 -0.18478 -0.09205 -0.13508 -0.10567 36 12 H 1S -0.10683 -0.07508 0.11414 -0.05011 0.10840 37 13 H 1S -0.04627 0.09905 0.31721 -0.32875 -0.06478 38 14 H 1S -0.15246 -0.01734 0.02450 0.10351 -0.16994 39 15 O 1S -0.00220 -0.00057 0.00037 0.00084 -0.00127 40 1PX -0.00794 -0.01166 0.00477 0.00098 -0.00519 41 1PY 0.00205 -0.00323 -0.00013 -0.00118 0.00080 42 1PZ -0.00044 0.00102 -0.00210 0.00018 -0.00328 43 16 O 1S 0.00031 0.00050 -0.00063 -0.00019 -0.00055 44 1PX 0.00340 -0.00277 0.00093 -0.00055 0.00292 45 1PY -0.00157 0.00094 -0.00004 0.00084 -0.00063 46 1PZ -0.00097 0.00206 -0.00100 -0.00061 -0.00186 47 17 S 1S 0.00352 -0.00170 -0.00156 -0.00137 -0.00062 48 1PX -0.01085 0.00881 -0.00007 0.00322 -0.00424 49 1PY 0.00403 0.00199 -0.00270 -0.00100 -0.00160 50 1PZ 0.00389 -0.00381 -0.00129 -0.00079 -0.00019 51 1D 0 0.00600 -0.00261 -0.00169 -0.00329 -0.00207 52 1D+1 0.01023 -0.00236 -0.00162 -0.00381 0.00785 53 1D-1 -0.00156 0.00238 -0.00061 0.00224 -0.00135 54 1D+2 -0.00428 0.00325 0.00088 0.00122 0.00206 55 1D-2 -0.00264 -0.00332 0.00234 -0.00018 -0.00105 56 18 H 1S -0.06982 -0.00542 -0.01797 0.01866 -0.18495 57 19 H 1S 0.05907 0.16757 0.11012 0.08879 0.39041 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22319 0.22498 1 1 C 1S 0.14944 -0.16110 0.02925 -0.25578 -0.09357 2 1PX -0.03048 0.00433 0.09699 -0.03485 0.36173 3 1PY -0.03471 0.02033 0.12848 -0.25004 -0.06237 4 1PZ -0.01314 -0.00371 0.02918 0.04814 0.25714 5 2 C 1S 0.12886 -0.21376 -0.06211 0.29187 -0.03335 6 1PX 0.01941 -0.05466 0.12047 -0.20754 -0.06668 7 1PY 0.22763 -0.37532 0.03962 0.00142 0.22501 8 1PZ -0.04751 0.07702 0.06560 -0.13878 -0.10912 9 3 C 1S -0.11444 0.08759 -0.03335 0.15168 0.06259 10 1PX -0.02431 0.02295 0.04307 0.11073 -0.06899 11 1PY 0.02193 0.20962 -0.09866 0.03901 -0.01986 12 1PZ -0.03493 -0.06933 0.08329 0.05718 -0.04279 13 4 C 1S 0.01206 0.12224 -0.05338 0.05867 -0.03702 14 1PX 0.02033 0.01567 -0.01043 -0.04523 0.03670 15 1PY 0.11403 -0.04331 -0.08774 -0.21349 0.01955 16 1PZ -0.00017 0.01890 -0.00892 0.01088 0.01373 17 5 C 1S 0.07153 -0.21048 0.09610 -0.12079 0.04999 18 1PX 0.03628 -0.06330 0.02097 -0.13906 -0.09474 19 1PY -0.00743 0.15767 -0.09732 -0.04127 0.19622 20 1PZ 0.02227 -0.08070 0.04313 -0.07731 -0.11304 21 6 C 1S -0.04375 0.08828 0.15115 -0.23701 -0.05272 22 1PX 0.00928 -0.02630 -0.15494 0.18153 -0.23486 23 1PY -0.06437 -0.00179 -0.10126 0.21896 -0.20399 24 1PZ 0.02520 -0.01813 -0.07553 0.05981 -0.09847 25 7 H 1S 0.16262 0.02010 0.43398 0.13916 0.02275 26 8 H 1S -0.13350 0.11489 0.05517 0.20225 0.44781 27 9 H 1S -0.30685 0.45585 0.04381 -0.27130 -0.19297 28 10 C 1S -0.32052 -0.27194 -0.17403 -0.16217 -0.02772 29 1PX -0.09125 0.10662 -0.24386 0.00834 -0.00083 30 1PY -0.39185 -0.12505 -0.00510 0.08565 -0.04319 31 1PZ 0.13541 0.15510 -0.23622 -0.04559 0.02113 32 11 C 1S -0.13412 -0.10101 -0.03340 -0.03437 0.22572 33 1PX -0.08100 0.06165 0.03074 0.06838 0.08655 34 1PY -0.11111 0.06540 0.39460 0.21541 -0.11316 35 1PZ -0.08032 0.01898 0.01474 0.03269 0.11234 36 12 H 1S -0.07916 0.32906 -0.17804 0.09404 0.18262 37 13 H 1S 0.00413 -0.08852 -0.26978 0.39075 -0.23456 38 14 H 1S 0.03952 0.10711 0.38007 0.18512 -0.30058 39 15 O 1S -0.00284 -0.00206 0.00013 -0.00017 -0.00045 40 1PX 0.00072 -0.00177 -0.00199 -0.00439 -0.00380 41 1PY 0.00226 0.00027 -0.00225 -0.00105 -0.00072 42 1PZ -0.00568 -0.00241 -0.00308 -0.00013 0.00283 43 16 O 1S -0.00001 0.00017 -0.00030 -0.00001 0.00129 44 1PX 0.00205 0.00033 -0.00320 -0.00187 -0.00165 45 1PY -0.00001 0.00020 0.00093 0.00008 0.00030 46 1PZ 0.00014 0.00030 0.00092 0.00085 0.00394 47 17 S 1S -0.00184 -0.00054 -0.00260 -0.00039 0.00116 48 1PX -0.00172 -0.00017 0.00497 0.00233 0.00453 49 1PY -0.00150 0.00046 -0.00459 -0.00034 0.00472 50 1PZ -0.00024 0.00070 -0.00141 -0.00082 -0.00147 51 1D 0 0.00108 0.00296 0.00116 0.00331 0.00222 52 1D+1 0.00426 0.00226 -0.00546 -0.00178 -0.00332 53 1D-1 -0.00073 0.00052 0.00160 0.00138 -0.00156 54 1D+2 0.00745 0.00177 0.00587 0.00171 0.00014 55 1D-2 -0.00052 -0.00315 -0.00948 -0.00642 0.00380 56 18 H 1S 0.58422 0.34977 -0.01321 0.03707 0.06198 57 19 H 1S 0.21816 -0.01564 -0.29619 -0.16508 -0.16786 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28457 0.29401 0.30005 1 1 C 1S 0.29388 0.02704 0.00010 0.00009 0.00035 2 1PX -0.10223 -0.17367 0.00004 0.00007 -0.00011 3 1PY -0.03668 0.01326 0.00009 -0.00003 0.00006 4 1PZ -0.05847 -0.11878 -0.00011 -0.00014 -0.00051 5 2 C 1S 0.05888 0.08129 -0.00019 0.00030 0.00093 6 1PX 0.07720 0.05579 0.00045 0.00032 0.00102 7 1PY 0.18404 -0.10206 -0.00023 -0.00008 0.00029 8 1PZ -0.00229 0.06684 -0.00037 0.00041 0.00106 9 3 C 1S 0.03133 -0.09642 0.00032 -0.00037 -0.00280 10 1PX 0.04564 0.10047 -0.00181 0.00140 0.00146 11 1PY -0.13445 0.08064 0.00183 -0.00043 -0.00211 12 1PZ 0.07604 0.05048 0.00300 -0.00070 -0.00022 13 4 C 1S -0.08246 -0.00731 -0.00134 0.00081 -0.00464 14 1PX -0.00146 -0.19978 -0.00016 0.00922 -0.00387 15 1PY -0.13869 0.05874 0.00030 0.00093 0.00264 16 1PZ 0.03089 -0.15317 -0.00415 -0.00997 -0.00264 17 5 C 1S -0.35450 -0.12963 -0.00018 0.00137 0.00020 18 1PX 0.01051 0.08130 0.00016 -0.00038 0.00115 19 1PY 0.35770 -0.09003 0.00009 0.00134 0.00084 20 1PZ -0.08366 0.07785 0.00071 0.00179 0.00136 21 6 C 1S 0.04157 0.09339 0.00026 -0.00010 0.00050 22 1PX 0.07993 0.14222 0.00021 -0.00031 0.00029 23 1PY -0.23703 0.05180 -0.00012 -0.00019 -0.00050 24 1PZ 0.11533 0.07869 0.00009 -0.00025 0.00010 25 7 H 1S 0.03139 0.20929 -0.00228 -0.00070 -0.00206 26 8 H 1S -0.29208 -0.18610 -0.00008 -0.00006 -0.00037 27 9 H 1S -0.15916 0.04136 0.00035 0.00000 -0.00032 28 10 C 1S 0.04866 -0.16092 0.00776 -0.00195 -0.00291 29 1PX -0.04143 -0.07916 0.01339 -0.00480 -0.00951 30 1PY 0.06219 -0.05343 -0.00260 0.00313 -0.00071 31 1PZ -0.06620 -0.05630 -0.01229 0.00351 0.00693 32 11 C 1S -0.03409 0.49654 0.00251 -0.01531 0.02164 33 1PX -0.01153 0.06920 -0.00425 -0.02666 0.01338 34 1PY 0.09832 -0.07392 0.00279 -0.00331 0.00390 35 1PZ -0.02212 0.15959 -0.00077 0.02031 -0.03083 36 12 H 1S 0.54490 0.00358 0.00009 -0.00057 0.00023 37 13 H 1S -0.10491 0.05567 -0.00007 -0.00014 -0.00029 38 14 H 1S 0.09221 -0.44229 0.00070 0.00304 -0.00266 39 15 O 1S 0.00081 -0.00128 0.06209 0.00323 -0.05330 40 1PX 0.00051 -0.00771 0.08303 -0.04254 0.00643 41 1PY -0.00024 -0.00324 -0.17073 -0.01520 0.15378 42 1PZ -0.00020 0.00426 0.11896 0.03331 -0.01167 43 16 O 1S -0.00032 0.00243 0.06194 0.00272 -0.04893 44 1PX 0.00052 -0.00564 0.10588 -0.07095 -0.04426 45 1PY 0.00031 0.00094 0.06568 -0.01461 -0.11424 46 1PZ -0.00066 0.00869 0.19191 0.05080 -0.06025 47 17 S 1S -0.00098 0.00069 -0.11266 -0.00197 0.07726 48 1PX 0.00001 0.01394 -0.00624 0.04045 -0.02240 49 1PY -0.00076 0.00729 -0.00365 0.00546 0.02699 50 1PZ -0.00008 -0.00516 0.00995 -0.01399 -0.06724 51 1D 0 0.00040 0.00254 0.47507 0.72222 0.23501 52 1D+1 -0.00201 -0.01268 0.42604 -0.50126 0.65160 53 1D-1 0.00155 -0.00171 -0.40640 -0.21807 0.10894 54 1D+2 0.00052 0.00422 0.55135 -0.40279 -0.51234 55 1D-2 -0.00149 0.00482 -0.00979 0.05330 -0.42956 56 18 H 1S -0.10248 0.10520 -0.00095 -0.00006 0.00051 57 19 H 1S -0.02272 -0.38524 -0.00162 0.00434 -0.00679 56 57 V V Eigenvalues -- 0.30520 0.33598 1 1 C 1S -0.00011 -0.00004 2 1PX -0.00028 0.00005 3 1PY -0.00011 -0.00004 4 1PZ 0.00003 -0.00003 5 2 C 1S 0.00058 0.00003 6 1PX -0.00008 0.00006 7 1PY -0.00001 -0.00010 8 1PZ 0.00016 -0.00014 9 3 C 1S 0.00064 0.00109 10 1PX 0.00328 -0.00084 11 1PY -0.00131 0.00189 12 1PZ -0.00161 0.00237 13 4 C 1S -0.00220 0.00024 14 1PX -0.00090 0.00078 15 1PY -0.00006 0.00125 16 1PZ -0.00104 -0.00049 17 5 C 1S 0.00013 0.00050 18 1PX 0.00075 -0.00029 19 1PY 0.00034 0.00014 20 1PZ 0.00039 0.00043 21 6 C 1S 0.00029 -0.00014 22 1PX 0.00025 -0.00016 23 1PY -0.00018 0.00002 24 1PZ 0.00003 -0.00015 25 7 H 1S 0.00167 0.00664 26 8 H 1S -0.00005 0.00002 27 9 H 1S -0.00044 0.00010 28 10 C 1S -0.01056 0.00607 29 1PX -0.01763 0.01731 30 1PY 0.00970 -0.00630 31 1PZ 0.01286 -0.01248 32 11 C 1S 0.00464 0.00126 33 1PX 0.00422 0.00029 34 1PY 0.01423 0.00005 35 1PZ -0.00884 -0.00032 36 12 H 1S 0.00014 -0.00050 37 13 H 1S -0.00010 0.00000 38 14 H 1S 0.00525 -0.00064 39 15 O 1S -0.01359 0.08221 40 1PX -0.13164 0.01007 41 1PY 0.02259 -0.19442 42 1PZ 0.05269 -0.04867 43 16 O 1S -0.01750 -0.10320 44 1PX 0.11238 -0.00860 45 1PY -0.01229 -0.22138 46 1PZ -0.09105 -0.08844 47 17 S 1S 0.02458 0.01349 48 1PX -0.00695 -0.00009 49 1PY -0.00353 -0.20607 50 1PZ -0.01749 -0.06907 51 1D 0 -0.12220 0.35705 52 1D+1 0.32331 0.12116 53 1D-1 -0.34370 0.72210 54 1D+2 -0.34756 0.14965 55 1D-2 0.77292 0.38911 56 18 H 1S 0.00105 0.00147 57 19 H 1S -0.00295 -0.00096 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10591 2 1PX -0.05887 1.06236 3 1PY 0.00307 -0.01545 0.98569 4 1PZ -0.03855 0.01086 0.00633 1.05509 5 2 C 1S 0.31407 0.32155 0.37799 0.10814 1.10926 6 1PX -0.30608 0.05932 -0.44143 -0.42590 -0.00789 7 1PY -0.38872 -0.44364 -0.26564 0.03512 0.06390 8 1PZ -0.09084 -0.42358 0.03286 0.59941 -0.02557 9 3 C 1S -0.00216 -0.01594 -0.00785 -0.00955 0.27506 10 1PX 0.00255 0.00254 0.01744 0.02463 -0.37033 11 1PY -0.00008 -0.00435 0.00132 -0.01950 0.05024 12 1PZ 0.00479 0.03534 0.00140 -0.01975 -0.27988 13 4 C 1S -0.02481 -0.00837 0.00871 -0.01632 -0.00902 14 1PX 0.01501 -0.03233 0.00221 0.06240 0.00521 15 1PY 0.00190 0.01491 -0.03094 -0.02392 -0.00984 16 1PZ 0.01032 0.06263 -0.02707 -0.08132 -0.00032 17 5 C 1S 0.00153 -0.00815 0.00301 -0.00491 -0.02102 18 1PX 0.00534 0.00263 -0.01681 0.02546 0.00112 19 1PY -0.01156 0.00898 0.01549 -0.00281 -0.01416 20 1PZ 0.00674 0.01597 -0.02036 -0.00857 0.00537 21 6 C 1S 0.26729 0.09424 -0.43263 0.18227 0.00211 22 1PX -0.07804 0.14233 0.09053 -0.17179 -0.00683 23 1PY 0.43895 0.09059 -0.52979 0.30743 -0.00467 24 1PZ -0.17107 -0.17226 0.30415 0.16820 -0.00004 25 7 H 1S -0.00788 -0.00966 -0.00845 -0.00327 0.05165 26 8 H 1S 0.57179 -0.64680 0.09618 -0.45509 -0.01826 27 9 H 1S -0.01807 -0.01341 -0.01272 -0.00626 0.56957 28 10 C 1S 0.02348 0.01518 0.02793 0.01809 -0.01867 29 1PX -0.02141 -0.08536 0.00474 0.09841 0.01913 30 1PY -0.01729 0.02700 -0.03836 -0.07269 -0.00311 31 1PZ -0.00604 0.07203 -0.03705 -0.11632 0.01695 32 11 C 1S 0.00412 0.00127 0.00081 0.00105 0.01956 33 1PX -0.00660 0.00648 -0.00075 -0.01272 -0.03129 34 1PY 0.00289 -0.00069 -0.00004 0.00399 0.00939 35 1PZ -0.00436 -0.01491 0.00557 0.01700 -0.00662 36 12 H 1S 0.04769 0.01568 -0.06611 0.02792 0.00867 37 13 H 1S -0.02011 -0.00525 0.02365 -0.01076 0.03963 38 14 H 1S -0.00127 -0.00122 -0.00166 0.00007 -0.00568 39 15 O 1S 0.00024 0.01155 -0.00434 -0.01727 0.00023 40 1PX 0.00082 -0.01105 0.00570 0.01867 -0.00715 41 1PY 0.00016 0.00423 -0.00193 -0.00682 0.00166 42 1PZ -0.00014 0.00275 -0.00167 -0.00513 0.00278 43 16 O 1S 0.00006 -0.00030 0.00037 0.00072 -0.00048 44 1PX 0.00019 0.01116 -0.00464 -0.01667 -0.00037 45 1PY 0.00041 0.00892 -0.00277 -0.01238 -0.00241 46 1PZ -0.00004 -0.01606 0.00657 0.02443 -0.00036 47 17 S 1S -0.00031 0.00372 -0.00202 -0.00670 0.00352 48 1PX 0.00014 -0.02043 0.00854 0.03129 -0.00064 49 1PY -0.00007 -0.01651 0.00649 0.02491 0.00110 50 1PZ 0.00029 0.02695 -0.00986 -0.03998 -0.00135 51 1D 0 -0.00001 0.00585 -0.00228 -0.00886 0.00000 52 1D+1 -0.00013 -0.00193 0.00080 0.00272 0.00003 53 1D-1 0.00017 0.00110 -0.00027 -0.00140 -0.00053 54 1D+2 -0.00007 0.00384 -0.00196 -0.00632 0.00167 55 1D-2 0.00021 -0.00448 0.00219 0.00726 -0.00087 56 18 H 1S 0.00411 0.00372 0.00252 0.00327 -0.01833 57 19 H 1S -0.00196 -0.00737 0.00484 0.00835 0.00427 6 7 8 9 10 6 1PX 0.96207 7 1PY -0.00945 1.04599 8 1PZ 0.00528 -0.03124 0.96196 9 3 C 1S 0.38429 -0.07086 0.29024 1.08720 10 1PX -0.32485 0.05199 -0.44937 -0.01349 1.00768 11 1PY 0.03545 0.09250 0.09276 -0.00781 -0.02288 12 1PZ -0.46806 0.10579 -0.00926 0.01073 -0.05133 13 4 C 1S -0.01623 0.01088 -0.01253 0.28238 0.07490 14 1PX 0.00162 0.01027 0.01138 -0.09991 0.14953 15 1PY -0.01963 0.01416 -0.01975 0.44066 0.07999 16 1PZ 0.00791 0.00121 -0.01238 -0.15312 -0.17168 17 5 C 1S -0.00362 0.01214 -0.00651 -0.01122 0.00027 18 1PX -0.09568 0.03003 0.11482 -0.01235 0.00937 19 1PY 0.02489 -0.01047 -0.05763 -0.02571 -0.01438 20 1PZ 0.12038 -0.05934 -0.19208 -0.00302 -0.00385 21 6 C 1S -0.00081 0.01085 -0.00362 -0.02497 0.01410 22 1PX 0.01129 -0.01179 -0.00820 -0.00150 -0.04070 23 1PY 0.01376 0.01922 0.01030 -0.01895 0.03361 24 1PZ -0.01160 -0.00495 0.02530 -0.00552 0.04600 25 7 H 1S 0.06275 -0.00563 0.02936 -0.01337 -0.01008 26 8 H 1S 0.00484 0.01441 -0.00290 0.05029 -0.05788 27 9 H 1S -0.12652 0.73264 -0.29286 -0.01714 0.02540 28 10 C 1S -0.00594 -0.01408 -0.00809 0.31627 0.33570 29 1PX 0.02651 -0.01320 -0.01493 -0.33833 0.04216 30 1PY 0.00081 0.00060 0.02759 -0.37909 -0.49962 31 1PZ -0.00758 0.00396 0.02979 -0.05198 -0.30969 32 11 C 1S 0.02975 -0.00887 0.01222 -0.01392 -0.00564 33 1PX -0.01957 -0.00027 -0.06102 0.01554 -0.00670 34 1PY 0.00991 -0.00094 0.00925 -0.02423 0.00785 35 1PZ -0.03784 0.01456 0.04038 0.00944 0.02087 36 12 H 1S 0.00155 -0.00291 0.00281 0.04017 0.01045 37 13 H 1S -0.03311 -0.04244 -0.00966 0.00595 -0.00519 38 14 H 1S -0.00858 0.00327 -0.00521 0.05008 0.01478 39 15 O 1S -0.00290 0.00136 0.00617 -0.00005 -0.03325 40 1PX 0.01862 -0.01060 -0.04920 0.00985 0.02892 41 1PY -0.00555 0.00356 0.01349 0.00624 -0.01075 42 1PZ -0.00885 0.00519 0.02142 -0.00128 -0.01315 43 16 O 1S 0.00068 -0.00053 -0.00253 0.00077 0.00299 44 1PX 0.00837 -0.00386 -0.01353 -0.00052 -0.02322 45 1PY 0.00189 -0.00184 -0.00935 0.00110 -0.01921 46 1PZ 0.00312 -0.00147 -0.00664 0.00204 0.03883 47 17 S 1S -0.00848 0.00504 0.02339 -0.00136 -0.00750 48 1PX -0.01315 0.00559 0.01701 0.00251 0.04260 49 1PY 0.00205 -0.00045 -0.00095 0.00261 0.05105 50 1PZ -0.00121 -0.00043 -0.00091 -0.00089 -0.06292 51 1D 0 -0.00088 0.00040 0.00154 -0.00074 -0.01553 52 1D+1 -0.00195 0.00085 0.00314 0.00068 0.00401 53 1D-1 -0.00012 -0.00015 -0.00103 0.00028 -0.00342 54 1D+2 -0.00544 0.00315 0.01304 -0.00043 -0.01245 55 1D-2 0.00139 -0.00091 -0.00491 0.00342 0.01468 56 18 H 1S -0.01910 0.00648 -0.00769 -0.01229 -0.01621 57 19 H 1S 0.00292 -0.00083 0.00793 -0.01461 0.00936 11 12 13 14 15 11 1PY 0.98693 12 1PZ 0.03017 1.06009 13 4 C 1S -0.43075 0.19353 1.09041 14 1PX 0.09640 -0.18708 -0.01933 0.90026 15 1PY -0.51100 0.32968 0.00627 0.01199 0.93294 16 1PZ 0.28223 0.20783 0.01003 0.04202 -0.00699 17 5 C 1S 0.01466 -0.00786 0.27386 -0.29695 -0.34233 18 1PX 0.01680 -0.01710 0.30195 -0.14706 -0.38076 19 1PY 0.03036 -0.01983 0.36536 -0.38075 -0.30277 20 1PZ 0.01248 0.01434 0.10984 -0.21289 -0.07773 21 6 C 1S 0.01090 0.00734 -0.00160 0.00000 0.00237 22 1PX 0.02189 0.05332 -0.01290 0.02422 0.01514 23 1PY -0.00778 -0.00938 -0.00771 -0.01151 0.01181 24 1PZ -0.01323 -0.09695 -0.01149 -0.02007 0.01720 25 7 H 1S -0.02538 -0.00173 -0.01534 0.01563 -0.02229 26 8 H 1S 0.00696 -0.04462 0.00656 -0.00518 -0.00137 27 9 H 1S 0.00450 0.01569 0.04045 -0.01135 0.05575 28 10 C 1S 0.36211 0.04645 -0.01057 0.00787 -0.01493 29 1PX -0.49194 -0.40424 0.00708 0.03247 0.00926 30 1PY -0.21662 0.13074 0.01738 -0.03773 0.02067 31 1PZ 0.07384 0.47640 -0.01636 -0.02201 -0.00599 32 11 C 1S 0.01653 -0.01035 0.31187 0.44223 -0.10569 33 1PX -0.02210 0.03583 -0.44484 -0.23655 0.07387 34 1PY 0.02547 -0.01291 0.11073 0.11806 0.09407 35 1PZ -0.02837 -0.03286 -0.22932 -0.55319 0.14878 36 12 H 1S -0.05310 0.02596 -0.01473 0.01850 0.00693 37 13 H 1S -0.00195 -0.00378 0.05088 -0.04607 -0.05288 38 14 H 1S -0.06259 0.02698 -0.00419 -0.01310 -0.01383 39 15 O 1S 0.02166 0.04975 -0.00271 -0.00564 -0.00047 40 1PX -0.01556 -0.04234 0.01789 0.08628 -0.02253 41 1PY 0.01016 0.01883 0.00630 -0.01754 0.00694 42 1PZ 0.00851 0.01834 -0.00547 -0.03937 0.00961 43 16 O 1S -0.00003 -0.00231 -0.00057 0.00425 -0.00028 44 1PX 0.00747 0.03319 0.01434 0.06221 -0.01314 45 1PY 0.01401 0.03089 -0.00250 0.02509 -0.00747 46 1PZ -0.01770 -0.05308 -0.00247 -0.00635 0.00254 47 17 S 1S 0.00315 0.01103 -0.00047 -0.04782 0.01525 48 1PX -0.01069 -0.06009 -0.02079 -0.09397 0.01722 49 1PY -0.02407 -0.06665 0.00125 0.00274 0.00494 50 1PZ 0.03543 0.09292 0.00103 0.00797 -0.00017 51 1D 0 0.00866 0.02119 -0.00275 0.00061 -0.00060 52 1D+1 -0.00185 -0.00584 -0.00497 -0.02549 0.00518 53 1D-1 0.00333 0.00513 0.00070 0.00375 -0.00016 54 1D+2 0.00533 0.01714 0.00259 -0.01614 0.00609 55 1D-2 -0.00363 -0.01749 0.00138 0.00703 -0.00251 56 18 H 1S -0.01123 -0.01382 0.05132 -0.01676 0.06762 57 19 H 1S 0.01064 -0.02899 -0.00541 -0.02432 0.01989 16 17 18 19 20 16 1PZ 0.88483 17 5 C 1S -0.11710 1.11259 18 1PX -0.23158 0.01902 1.01257 19 1PY -0.09361 -0.05912 -0.02673 1.06604 20 1PZ 0.22309 0.02940 -0.02692 -0.02146 1.05182 21 6 C 1S 0.00177 0.31386 -0.40068 0.09952 -0.28727 22 1PX -0.02272 0.40919 -0.13906 0.01400 -0.67174 23 1PY 0.00579 -0.07361 0.01098 0.13535 0.21064 24 1PZ 0.03949 0.29118 -0.66943 0.21140 0.39114 25 7 H 1S -0.01341 0.00346 0.00321 0.00465 0.00017 26 8 H 1S -0.00468 0.03942 -0.04440 0.01101 -0.03067 27 9 H 1S -0.01657 0.00797 0.00032 0.00250 -0.00104 28 10 C 1S -0.00962 0.02064 0.02216 0.02576 0.00318 29 1PX -0.05053 -0.02386 -0.00260 -0.03995 -0.04036 30 1PY 0.02064 -0.02133 -0.03419 -0.01728 0.01377 31 1PZ 0.04080 0.00389 -0.01847 0.01480 0.03563 32 11 C 1S 0.19351 -0.02065 -0.01701 0.00058 -0.00793 33 1PX -0.63019 0.02482 0.00706 0.03171 0.02749 34 1PY 0.10221 0.02121 0.00283 0.00105 -0.00147 35 1PZ 0.40472 0.00480 0.02837 0.00698 -0.02898 36 12 H 1S 0.01220 0.56855 0.15574 -0.72469 0.29258 37 13 H 1S -0.01946 -0.02028 0.01547 -0.00810 0.01021 38 14 H 1S 0.01176 -0.01861 -0.01214 -0.01788 -0.00424 39 15 O 1S 0.00526 0.00124 -0.00298 0.00372 0.00729 40 1PX -0.12219 -0.00193 0.00077 -0.00514 -0.00550 41 1PY 0.03877 -0.00024 -0.00257 0.00037 0.00301 42 1PZ 0.06149 -0.00032 0.00248 -0.00072 -0.00449 43 16 O 1S -0.00749 0.00017 -0.00031 0.00072 0.00109 44 1PX -0.08093 0.00248 -0.00794 0.00397 0.01407 45 1PY -0.04751 0.00156 -0.00422 0.00400 0.00945 46 1PZ 0.00666 -0.00272 0.00902 -0.00708 -0.01842 47 17 S 1S 0.08590 0.00148 -0.00296 0.00471 0.00833 48 1PX 0.12178 -0.00450 0.01492 -0.01163 -0.03039 49 1PY 0.00028 -0.00120 0.00638 -0.00576 -0.01352 50 1PZ -0.01196 0.00604 -0.01593 0.01639 0.03702 51 1D 0 -0.00628 0.00195 -0.00341 0.00370 0.00856 52 1D+1 0.02725 -0.00018 0.00256 -0.00042 -0.00331 53 1D-1 -0.00546 0.00061 0.00099 -0.00017 -0.00087 54 1D+2 0.03616 -0.00017 -0.00159 0.00055 0.00201 55 1D-2 -0.00877 -0.00069 0.00127 -0.00124 -0.00285 56 18 H 1S -0.01337 -0.00802 -0.00829 -0.01248 -0.00224 57 19 H 1S 0.02990 0.04962 0.05378 0.04207 0.00459 21 22 23 24 25 21 6 C 1S 1.10847 22 1PX -0.04916 0.99536 23 1PY -0.04586 0.04715 1.00997 24 1PZ -0.01860 0.02842 0.00839 0.94450 25 7 H 1S -0.00223 -0.00556 -0.00039 0.00942 0.84886 26 8 H 1S -0.01806 0.00110 -0.01916 0.00554 0.01092 27 9 H 1S 0.04822 -0.01001 0.06792 -0.02656 0.00440 28 10 C 1S 0.00401 -0.00257 0.00221 0.00682 0.55877 29 1PX -0.00462 -0.01867 0.00592 0.02890 0.56213 30 1PY -0.00664 0.01116 -0.00885 -0.01993 -0.02352 31 1PZ -0.00044 0.01546 -0.00683 -0.02510 0.57721 32 11 C 1S 0.02298 0.01427 0.00158 0.03880 0.00270 33 1PX -0.02730 -0.08979 0.03189 0.06596 -0.00412 34 1PY 0.00059 0.00818 -0.00129 -0.00481 0.01367 35 1PZ -0.01017 0.07837 -0.03583 -0.14626 0.00087 36 12 H 1S -0.01514 -0.00912 -0.00467 -0.00854 -0.00252 37 13 H 1S 0.57064 -0.51605 -0.58342 -0.17869 0.00040 38 14 H 1S 0.00476 0.00734 0.00024 0.00048 0.00081 39 15 O 1S -0.00009 0.00229 -0.00112 -0.00403 -0.00464 40 1PX 0.00040 -0.03476 0.01513 0.05323 0.00145 41 1PY 0.00045 0.01107 -0.00444 -0.01550 0.02004 42 1PZ 0.00025 0.01701 -0.00712 -0.02502 0.01919 43 16 O 1S -0.00005 -0.00248 0.00103 0.00354 0.00090 44 1PX -0.00048 -0.02005 0.00823 0.02960 -0.00678 45 1PY -0.00053 -0.01249 0.00504 0.01721 -0.01132 46 1PZ 0.00026 -0.00169 0.00097 0.00349 0.01287 47 17 S 1S 0.00047 0.02374 -0.01007 -0.03486 0.00875 48 1PX 0.00030 0.02633 -0.01094 -0.03995 0.01089 49 1PY -0.00002 -0.00123 0.00071 0.00257 0.02903 50 1PZ -0.00053 -0.00302 0.00063 0.00187 -0.02566 51 1D 0 -0.00034 -0.00109 0.00029 0.00066 -0.00407 52 1D+1 -0.00014 0.00549 -0.00249 -0.00895 0.00027 53 1D-1 -0.00012 -0.00172 0.00071 0.00229 -0.00514 54 1D+2 0.00034 0.01154 -0.00471 -0.01647 -0.00270 55 1D-2 0.00021 -0.00291 0.00138 0.00480 0.00490 56 18 H 1S -0.00146 0.00131 -0.00038 -0.00525 -0.00751 57 19 H 1S -0.00618 -0.00083 -0.00318 -0.01711 0.04374 26 27 28 29 30 26 8 H 1S 0.84640 27 9 H 1S -0.01430 0.85648 28 10 C 1S -0.00661 -0.01191 1.13724 29 1PX 0.00682 0.00790 0.02253 0.94307 30 1PY 0.00661 0.00937 0.05716 0.01816 1.02694 31 1PZ 0.00303 -0.00448 0.02814 0.13029 -0.08676 32 11 C 1S 0.00514 -0.00788 -0.02318 -0.03346 0.02342 33 1PX -0.00780 0.01117 -0.01405 -0.11948 0.06548 34 1PY 0.00104 -0.00523 -0.01744 -0.00633 -0.00394 35 1PZ -0.00092 0.00350 0.01248 0.15287 -0.10852 36 12 H 1S -0.01189 0.01118 -0.00669 0.00791 0.00630 37 13 H 1S -0.01123 -0.01421 0.00551 -0.00639 -0.00395 38 14 H 1S -0.00011 0.00896 0.00981 0.01175 -0.00682 39 15 O 1S 0.00004 -0.00056 -0.01139 0.02866 -0.02297 40 1PX -0.00169 0.00040 -0.03893 -0.17747 0.11825 41 1PY 0.00041 -0.00031 0.02449 0.10680 -0.04940 42 1PZ 0.00058 -0.00065 0.00833 0.09369 -0.06167 43 16 O 1S -0.00015 0.00001 0.00034 -0.00595 0.00286 44 1PX -0.00011 0.00014 -0.00482 -0.03751 0.02489 45 1PY -0.00068 -0.00018 -0.01181 -0.03247 0.01529 46 1PZ -0.00016 0.00044 0.00887 -0.00539 0.00592 47 17 S 1S 0.00096 -0.00044 0.01169 0.07357 -0.04441 48 1PX -0.00041 -0.00037 0.01065 0.06070 -0.04108 49 1PY 0.00010 0.00068 0.02514 0.02415 -0.00831 50 1PZ -0.00030 -0.00110 -0.02261 -0.02360 0.00311 51 1D 0 -0.00001 -0.00022 -0.00349 0.00220 -0.00270 52 1D+1 0.00004 0.00001 0.00166 0.01008 -0.00697 53 1D-1 -0.00017 -0.00018 -0.00497 -0.00399 -0.00032 54 1D+2 0.00045 -0.00023 0.00039 0.03885 -0.02658 55 1D-2 -0.00026 0.00003 0.00200 -0.00600 0.00383 56 18 H 1S -0.00377 0.01966 0.55509 -0.08537 0.68776 57 19 H 1S 0.00075 -0.00295 0.00277 0.01473 -0.01759 31 32 33 34 35 31 1PZ 0.99425 32 11 C 1S 0.01484 1.12810 33 1PX 0.10370 0.06622 1.09155 34 1PY -0.01563 -0.01406 0.02403 1.17043 35 1PZ -0.18469 0.00522 -0.04984 0.00384 1.13954 36 12 H 1S -0.00304 -0.01037 0.01188 -0.00639 -0.00029 37 13 H 1S 0.00063 -0.00756 0.01169 -0.00004 0.00518 38 14 H 1S -0.00248 0.54998 0.15240 -0.76329 0.22537 39 15 O 1S -0.03817 0.00553 0.02032 -0.00704 -0.02768 40 1PX 0.16992 0.02732 0.02067 0.00233 -0.02779 41 1PY -0.09129 0.00672 0.02513 0.00714 -0.05281 42 1PZ -0.08994 -0.03295 -0.03611 -0.01368 0.02108 43 16 O 1S 0.00386 0.00455 0.00623 0.00836 0.00178 44 1PX 0.03678 0.04215 0.06756 0.01192 -0.09570 45 1PY 0.01789 0.02123 0.02699 0.00970 -0.00587 46 1PZ 0.01608 -0.03165 -0.06536 0.00866 0.09642 47 17 S 1S -0.07140 0.00720 0.04955 -0.00151 -0.09192 48 1PX -0.06097 -0.08622 -0.13803 -0.01877 0.22361 49 1PY -0.00673 -0.02480 -0.05856 0.02598 0.08459 50 1PZ -0.01212 0.08998 0.18387 0.02039 -0.21977 51 1D 0 -0.00446 0.01897 0.04272 0.00924 -0.04027 52 1D+1 -0.01092 -0.02115 -0.03081 -0.00584 0.05027 53 1D-1 -0.00744 -0.00265 -0.00745 0.01323 0.01581 54 1D+2 -0.03675 0.00147 0.01088 0.00191 -0.03632 55 1D-2 0.00663 0.00124 -0.00360 -0.00195 0.00391 56 18 H 1S -0.42332 0.00817 0.00533 0.00575 0.00087 57 19 H 1S -0.00336 0.55226 0.42001 0.58002 0.36522 36 37 38 39 40 36 12 H 1S 0.83822 37 13 H 1S -0.01463 0.85745 38 14 H 1S 0.01874 -0.00416 0.82641 39 15 O 1S -0.00042 0.00042 0.00535 1.88458 40 1PX 0.00199 -0.00070 0.00528 -0.02676 1.62491 41 1PY -0.00047 -0.00024 -0.01566 0.23189 0.03954 42 1PZ -0.00117 -0.00014 0.00177 -0.02735 0.05817 43 16 O 1S 0.00030 0.00012 -0.00052 0.04428 0.05041 44 1PX 0.00007 0.00017 0.00118 0.06042 -0.21590 45 1PY 0.00016 0.00063 0.00497 -0.02126 0.05479 46 1PZ 0.00064 -0.00057 -0.00637 0.09448 0.13749 47 17 S 1S -0.00078 0.00024 0.00025 0.05176 -0.00126 48 1PX -0.00230 -0.00076 -0.00516 -0.09431 0.51492 49 1PY 0.00003 -0.00052 -0.01604 0.32837 0.23708 50 1PZ 0.00005 0.00165 0.01194 -0.05473 -0.08898 51 1D 0 0.00012 0.00043 -0.00095 -0.05773 -0.06236 52 1D+1 -0.00026 0.00018 -0.00014 -0.00184 0.01609 53 1D-1 0.00013 0.00010 -0.00662 0.01009 0.03647 54 1D+2 -0.00053 -0.00016 -0.00793 -0.10843 -0.17069 55 1D-2 0.00017 -0.00015 0.00133 -0.02686 0.23767 56 18 H 1S 0.00937 -0.00076 0.00391 0.00261 -0.00582 57 19 H 1S 0.00397 0.01036 0.01238 -0.00150 0.02364 41 42 43 44 45 41 1PY 1.42175 42 1PZ -0.02544 1.71420 43 16 O 1S -0.02950 0.09247 1.87481 44 1PX -0.14272 0.08237 -0.03760 1.64452 45 1PY 0.16835 0.22621 -0.20954 -0.00406 1.47312 46 1PZ -0.10617 -0.01906 -0.15356 0.01985 -0.12110 47 17 S 1S -0.19468 -0.05898 0.06760 -0.03183 0.19265 48 1PX 0.33459 -0.07657 -0.07443 0.55283 -0.23765 49 1PY -0.58806 0.12023 -0.26675 -0.14461 -0.13963 50 1PZ 0.23613 0.47508 -0.23406 -0.17594 -0.64948 51 1D 0 0.17560 -0.04815 -0.01484 -0.01623 0.12959 52 1D+1 0.01287 -0.02531 0.01266 -0.13603 0.04431 53 1D-1 0.01692 0.33394 0.09040 0.11440 0.25623 54 1D+2 0.26605 -0.14804 -0.08107 -0.15191 -0.01892 55 1D-2 0.14681 -0.01244 0.01679 -0.24011 0.07571 56 18 H 1S 0.00635 0.00620 0.00157 0.00316 0.00017 57 19 H 1S -0.00633 -0.02035 0.01078 0.01888 0.02370 46 47 48 49 50 46 1PZ 1.62945 47 17 S 1S 0.06869 1.87478 48 1PX -0.21461 0.17423 0.83042 49 1PY -0.52482 -0.04286 -0.00242 0.77143 50 1PZ 0.03015 0.20073 0.05603 -0.03132 0.85478 51 1D 0 -0.23904 0.06423 0.04173 -0.03853 -0.00506 52 1D+1 0.01979 0.01020 -0.04242 -0.00054 -0.03346 53 1D-1 0.10039 -0.08725 -0.04794 -0.06830 -0.07515 54 1D+2 -0.32532 0.14928 0.06200 -0.04496 0.11826 55 1D-2 0.06046 0.01051 0.01127 -0.04446 -0.00009 56 18 H 1S 0.00098 0.00404 -0.00706 0.01109 0.00285 57 19 H 1S 0.00458 -0.00990 -0.02304 0.01307 0.04235 51 52 53 54 55 51 1D 0 0.07087 52 1D+1 0.00069 0.01594 53 1D-1 -0.01265 -0.00265 0.12719 54 1D+2 0.09564 0.00714 -0.08188 0.18491 55 1D-2 0.00809 0.02259 0.00371 0.01159 0.07814 56 18 H 1S -0.00212 -0.00049 0.00259 -0.00554 -0.00051 57 19 H 1S 0.01324 -0.00722 0.00990 -0.01099 0.00105 56 57 56 18 H 1S 0.85258 57 19 H 1S -0.00054 0.82667 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10591 2 1PX 0.00000 1.06236 3 1PY 0.00000 0.00000 0.98569 4 1PZ 0.00000 0.00000 0.00000 1.05509 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10926 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96207 7 1PY 0.00000 1.04599 8 1PZ 0.00000 0.00000 0.96196 9 3 C 1S 0.00000 0.00000 0.00000 1.08720 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00768 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98693 12 1PZ 0.00000 1.06009 13 4 C 1S 0.00000 0.00000 1.09041 14 1PX 0.00000 0.00000 0.00000 0.90026 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93294 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.88483 17 5 C 1S 0.00000 1.11259 18 1PX 0.00000 0.00000 1.01257 19 1PY 0.00000 0.00000 0.00000 1.06604 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05182 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10847 22 1PX 0.00000 0.99536 23 1PY 0.00000 0.00000 1.00997 24 1PZ 0.00000 0.00000 0.00000 0.94450 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84886 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84640 27 9 H 1S 0.00000 0.85648 28 10 C 1S 0.00000 0.00000 1.13724 29 1PX 0.00000 0.00000 0.00000 0.94307 30 1PY 0.00000 0.00000 0.00000 0.00000 1.02694 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.99425 32 11 C 1S 0.00000 1.12810 33 1PX 0.00000 0.00000 1.09155 34 1PY 0.00000 0.00000 0.00000 1.17043 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.13954 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83822 37 13 H 1S 0.00000 0.85745 38 14 H 1S 0.00000 0.00000 0.82641 39 15 O 1S 0.00000 0.00000 0.00000 1.88458 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62491 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42175 42 1PZ 0.00000 1.71420 43 16 O 1S 0.00000 0.00000 1.87481 44 1PX 0.00000 0.00000 0.00000 1.64452 45 1PY 0.00000 0.00000 0.00000 0.00000 1.47312 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.62945 47 17 S 1S 0.00000 1.87478 48 1PX 0.00000 0.00000 0.83042 49 1PY 0.00000 0.00000 0.00000 0.77143 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.85478 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07087 52 1D+1 0.00000 0.01594 53 1D-1 0.00000 0.00000 0.12719 54 1D+2 0.00000 0.00000 0.00000 0.18491 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07814 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85258 57 19 H 1S 0.00000 0.82667 Gross orbital populations: 1 1 1 C 1S 1.10591 2 1PX 1.06236 3 1PY 0.98569 4 1PZ 1.05509 5 2 C 1S 1.10926 6 1PX 0.96207 7 1PY 1.04599 8 1PZ 0.96196 9 3 C 1S 1.08720 10 1PX 1.00768 11 1PY 0.98693 12 1PZ 1.06009 13 4 C 1S 1.09041 14 1PX 0.90026 15 1PY 0.93294 16 1PZ 0.88483 17 5 C 1S 1.11259 18 1PX 1.01257 19 1PY 1.06604 20 1PZ 1.05182 21 6 C 1S 1.10847 22 1PX 0.99536 23 1PY 1.00997 24 1PZ 0.94450 25 7 H 1S 0.84886 26 8 H 1S 0.84640 27 9 H 1S 0.85648 28 10 C 1S 1.13724 29 1PX 0.94307 30 1PY 1.02694 31 1PZ 0.99425 32 11 C 1S 1.12810 33 1PX 1.09155 34 1PY 1.17043 35 1PZ 1.13954 36 12 H 1S 0.83822 37 13 H 1S 0.85745 38 14 H 1S 0.82641 39 15 O 1S 1.88458 40 1PX 1.62491 41 1PY 1.42175 42 1PZ 1.71420 43 16 O 1S 1.87481 44 1PX 1.64452 45 1PY 1.47312 46 1PZ 1.62945 47 17 S 1S 1.87478 48 1PX 0.83042 49 1PY 0.77143 50 1PZ 0.85478 51 1D 0 0.07087 52 1D+1 0.01594 53 1D-1 0.12719 54 1D+2 0.18491 55 1D-2 0.07814 56 18 H 1S 0.85258 57 19 H 1S 0.82667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079284 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141898 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058296 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.848862 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101505 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529625 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838215 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826409 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645452 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621898 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808463 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852581 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.209052 2 C -0.079284 3 C -0.141898 4 C 0.191561 5 C -0.243018 6 C -0.058296 7 H 0.151138 8 H 0.153603 9 H 0.143518 10 C -0.101505 11 C -0.529625 12 H 0.161785 13 H 0.142547 14 H 0.173591 15 O -0.645452 16 O -0.621898 17 S 1.191537 18 H 0.147419 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055449 2 C 0.064235 3 C -0.141898 4 C 0.191561 5 C -0.081233 6 C 0.084251 10 C 0.197053 11 C -0.182706 15 O -0.645452 16 O -0.621898 17 S 1.191537 APT charges: 1 1 C -0.209052 2 C -0.079284 3 C -0.141898 4 C 0.191561 5 C -0.243018 6 C -0.058296 7 H 0.151138 8 H 0.153603 9 H 0.143518 10 C -0.101505 11 C -0.529625 12 H 0.161785 13 H 0.142547 14 H 0.173591 15 O -0.645452 16 O -0.621898 17 S 1.191537 18 H 0.147419 19 H 0.173327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055449 2 C 0.064235 3 C -0.141898 4 C 0.191561 5 C -0.081233 6 C 0.084251 10 C 0.197053 11 C -0.182706 15 O -0.645452 16 O -0.621898 17 S 1.191537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3978 Z= 2.4957 Tot= 2.8932 N-N= 3.410623450030D+02 E-N=-6.107049003297D+02 KE=-3.438851067380D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910244 2 O -1.097431 -1.073351 3 O -1.081538 -0.901453 4 O -1.015897 -1.014809 5 O -0.989764 -1.004419 6 O -0.902934 -0.910539 7 O -0.846322 -0.860951 8 O -0.773032 -0.778208 9 O -0.746392 -0.663244 10 O -0.713354 -0.678521 11 O -0.633002 -0.623532 12 O -0.610604 -0.581179 13 O -0.591271 -0.608800 14 O -0.564090 -0.457031 15 O -0.542227 -0.411861 16 O -0.534579 -0.438542 17 O -0.527144 -0.524044 18 O -0.517156 -0.439413 19 O -0.510290 -0.510891 20 O -0.496221 -0.483939 21 O -0.478661 -0.444149 22 O -0.454123 -0.442671 23 O -0.439601 -0.332749 24 O -0.433487 -0.429640 25 O -0.424429 -0.287685 26 O -0.399857 -0.381534 27 O -0.378277 -0.372102 28 O -0.341874 -0.293111 29 O -0.310619 -0.335641 30 V -0.035470 -0.293178 31 V -0.008135 -0.172471 32 V 0.022675 -0.138760 33 V 0.031840 -0.272283 34 V 0.045121 -0.197323 35 V 0.093211 -0.224267 36 V 0.104192 -0.046679 37 V 0.140924 -0.216700 38 V 0.143111 -0.210923 39 V 0.158658 -0.229720 40 V 0.169284 -0.198195 41 V 0.181688 -0.213872 42 V 0.187313 -0.207650 43 V 0.193704 -0.211952 44 V 0.206814 -0.223421 45 V 0.208169 -0.236794 46 V 0.212830 -0.253328 47 V 0.214350 -0.248323 48 V 0.214706 -0.242270 49 V 0.223194 -0.221078 50 V 0.224976 -0.220831 51 V 0.226758 -0.233532 52 V 0.233130 -0.242235 53 V 0.284570 -0.064574 54 V 0.294008 -0.120917 55 V 0.300049 -0.096021 56 V 0.305198 -0.103163 57 V 0.335977 -0.038826 Total kinetic energy from orbitals=-3.438851067380D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.475 5.276 124.268 19.027 1.582 50.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000451 -0.000000334 0.000000136 2 6 -0.000000052 0.000000107 -0.000000178 3 6 -0.000001209 -0.000000494 0.000000662 4 6 0.000000608 -0.000000241 0.000000076 5 6 0.000000450 0.000000126 -0.000000365 6 6 -0.000000267 0.000000454 0.000000158 7 1 -0.000000388 -0.000000055 -0.000000033 8 1 -0.000000243 0.000000040 -0.000000061 9 1 -0.000000004 -0.000000281 0.000000090 10 6 0.000003495 -0.000001594 -0.000001717 11 6 -0.000000347 0.000000799 -0.000000014 12 1 -0.000000015 0.000000112 0.000000071 13 1 -0.000000128 -0.000000238 -0.000000163 14 1 0.000000326 0.000000150 -0.000000458 15 8 -0.000000490 0.000002438 0.000000617 16 8 0.000000358 -0.000000115 -0.000000014 17 16 -0.000002371 -0.000001067 0.000001694 18 1 -0.000000420 0.000000570 0.000000306 19 1 0.000000246 -0.000000374 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003495 RMS 0.000000844 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 0.2658 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 6 0 -2.819885 0.158151 -0.745880 2 6 0 -1.974661 1.182673 -0.477658 3 6 0 -0.802545 1.003936 0.369981 4 6 0 -0.531096 -0.325684 0.897338 5 6 0 -1.468700 -1.391570 0.562247 6 6 0 -2.557606 -1.160384 -0.210917 7 1 0 0.842542 2.051436 1.328359 8 1 0 -3.703202 0.290394 -1.366737 9 1 0 -2.148780 2.180922 -0.880099 10 6 0 0.104726 2.022310 0.532919 11 6 0 0.648375 -0.611627 1.552429 12 1 0 -1.256471 -2.383494 0.959873 13 1 0 -3.261376 -1.956279 -0.455283 14 1 0 0.876567 -1.618914 1.878085 15 8 0 1.709927 1.146737 -0.421367 16 8 0 1.773709 -1.370141 -1.137877 17 16 0 2.019370 -0.269585 -0.262563 18 1 0 0.039671 2.945273 -0.031236 19 1 0 1.201851 0.136644 2.108460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354988 0.000000 3 C 2.455638 1.457496 0.000000 4 C 2.858814 2.499926 1.455912 0.000000 5 C 2.436911 2.822079 2.493829 1.458595 0.000000 6 C 1.446897 2.429175 2.846395 2.455951 1.355340 7 H 4.615232 3.457322 2.173029 2.779094 4.216996 8 H 1.087750 2.138803 3.455306 3.945610 3.397497 9 H 2.135415 1.090311 2.181822 3.472644 3.912234 10 C 3.696453 2.459697 1.373599 2.459704 3.759137 11 C 4.231266 3.771085 2.472529 1.379152 2.463894 12 H 3.437123 3.911501 3.468242 2.182810 1.089523 13 H 2.179490 3.392514 3.935706 3.455843 2.137277 14 H 4.868975 4.639819 3.460223 2.148447 2.698775 15 O 4.647775 3.685194 2.638019 2.988175 4.184994 16 O 4.857000 4.582906 3.814049 3.247325 3.661160 17 S 4.882104 4.255303 3.159932 2.802391 3.755768 18 H 4.056578 2.713593 2.153855 3.447780 4.629862 19 H 4.931742 4.227578 2.791435 2.164179 3.443553 6 7 8 9 10 6 C 0.000000 7 H 4.924039 0.000000 8 H 2.180153 5.570332 0.000000 9 H 3.432094 3.720492 2.495423 0.000000 10 C 4.215548 1.085332 4.594403 2.664596 0.000000 11 C 3.699843 2.679518 5.317085 4.641078 2.876209 12 H 2.135345 4.920390 4.306888 5.001561 4.631010 13 H 1.090163 6.007104 2.464447 4.305203 5.304371 14 H 4.045704 3.711446 5.928626 5.585612 3.957742 15 O 4.855815 2.152296 5.561386 4.021144 2.062513 16 O 4.434359 4.319327 5.727679 5.297398 4.133496 17 S 4.663142 3.050098 5.854964 4.874404 3.090539 18 H 4.861539 1.814399 4.779231 2.468628 1.083681 19 H 4.603836 2.098592 6.013333 4.933284 2.691049 11 12 13 14 15 11 C 0.000000 12 H 2.668159 0.000000 13 H 4.596210 2.490948 0.000000 14 H 1.082936 2.444902 4.762456 0.000000 15 O 2.848616 4.813510 5.860351 3.691991 0.000000 16 O 3.013216 3.822228 5.114838 3.156387 2.617658 17 S 2.300178 4.085840 5.546922 2.776520 1.458404 18 H 3.940820 5.572974 5.924689 5.017740 2.485294 19 H 1.084167 3.703201 5.556393 1.800242 2.771002 16 17 18 19 16 O 0.000000 17 S 1.427497 0.000000 18 H 4.780622 3.782596 0.000000 19 H 3.624380 2.540691 3.717171 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): 1.6663266 0.8141175 0.6909779 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 341.4281242042 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.078135 0.017442 0.037563 Rot= 1.000000 0.000027 -0.000017 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) = -0.557945227752E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-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 6 -0.000025726 -0.000190656 0.000126429 2 6 0.000407576 0.000043573 0.000198943 3 6 -0.000160187 -0.000773182 -0.000285230 4 6 -0.000350527 0.000146957 -0.000563223 5 6 0.000201452 0.000172701 0.000189322 6 6 -0.000147663 0.000236191 -0.000061495 7 1 -0.000187853 0.000063779 0.000006768 8 1 0.000003036 0.000014466 0.000013736 9 1 0.000022967 -0.000004031 0.000007330 10 6 0.002409724 -0.000871125 -0.001282584 11 6 0.001598011 0.000014022 -0.001417205 12 1 0.000001988 0.000008354 0.000005053 13 1 0.000001491 0.000005304 0.000007457 14 1 0.000040941 -0.000008366 -0.000073276 15 8 -0.002410936 0.001277647 0.001137156 16 8 -0.000260634 0.000301043 0.000124750 17 16 -0.001203335 -0.000227650 0.001942533 18 1 0.000156538 -0.000119435 -0.000118926 19 1 -0.000096864 -0.000089593 0.000042462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410936 RMS 0.000709497 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 = 0.000003060 at pt 43 Maximum DWI gradient std dev = 0.071792538 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # 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 6 0 -2.819848 0.157527 -0.744893 2 6 0 -1.972184 1.182480 -0.476393 3 6 0 -0.801732 0.999527 0.367814 4 6 0 -0.531922 -0.325103 0.893787 5 6 0 -1.467945 -1.390287 0.563283 6 6 0 -2.558258 -1.159025 -0.210967 7 1 0 0.837520 2.053413 1.337667 8 1 0 -3.703048 0.292054 -1.365305 9 1 0 -2.146543 2.180630 -0.878761 10 6 0 0.122724 2.013159 0.521174 11 6 0 0.660080 -0.611416 1.539027 12 1 0 -1.256249 -2.382351 0.960580 13 1 0 -3.261212 -1.955964 -0.454512 14 1 0 0.882735 -1.619313 1.867480 15 8 0 1.694293 1.153360 -0.413494 16 8 0 1.771980 -1.368242 -1.137146 17 16 0 2.015270 -0.269410 -0.256169 18 1 0 0.060418 2.932582 -0.049814 19 1 0 1.198101 0.134426 2.113675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356892 0.000000 3 C 2.453543 1.454687 0.000000 4 C 2.855312 2.494905 1.450548 0.000000 5 C 2.436123 2.820339 2.488626 1.456018 0.000000 6 C 1.444581 2.428287 2.842484 2.453965 1.357103 7 H 4.616035 3.455977 2.176795 2.780240 4.215911 8 H 1.087682 2.139839 3.452803 3.942134 3.397854 9 H 2.136400 1.090231 2.181162 3.468086 3.910426 10 C 3.702030 2.464509 1.380430 2.456597 3.757052 11 C 4.232903 3.769456 2.470582 1.385345 2.467226 12 H 3.435762 3.909664 3.463388 2.182059 1.089427 13 H 2.178524 3.392919 3.931945 3.453497 2.138155 14 H 4.867317 4.636200 3.456118 2.150422 2.697977 15 O 4.634542 3.667132 2.619971 2.975041 4.174204 16 O 4.854556 4.578377 3.807260 3.243577 3.659106 17 S 4.878472 4.249268 3.151993 2.795297 3.749754 18 H 4.059557 2.715935 2.157410 3.442929 4.625903 19 H 4.931112 4.225823 2.792090 2.166166 3.440387 6 7 8 9 10 6 C 0.000000 7 H 4.924361 0.000000 8 H 2.179144 5.570027 0.000000 9 H 3.430561 3.719323 2.495226 0.000000 10 C 4.217398 1.085916 4.599732 2.671598 0.000000 11 C 3.704059 2.678310 5.318674 4.638788 2.865863 12 H 2.136417 4.919559 4.306856 4.999659 4.627650 13 H 1.090216 6.007213 2.465431 4.305100 5.306309 14 H 4.046263 3.711019 5.927363 5.581929 3.947785 15 O 4.844825 2.147259 5.547890 4.002971 2.020567 16 O 4.433119 4.325001 5.725781 5.293021 4.111440 17 S 4.659466 3.053345 5.851888 4.869395 3.065308 18 H 4.860523 1.817121 4.781902 2.474523 1.084089 19 H 4.602957 2.101123 6.012438 4.932369 2.687403 11 12 13 14 15 11 C 0.000000 12 H 2.672663 0.000000 13 H 4.599841 2.490817 0.000000 14 H 1.083196 2.445393 4.762066 0.000000 15 O 2.827785 4.805729 5.850351 3.680922 0.000000 16 O 2.995164 3.820869 5.113162 3.143497 2.624534 17 S 2.275134 4.080175 5.543020 2.759485 1.466988 18 H 3.929877 5.568036 5.924094 5.007192 2.442835 19 H 1.084420 3.699679 5.554349 1.798796 2.769660 16 17 18 19 16 O 0.000000 17 S 1.429245 0.000000 18 H 4.754873 3.757231 0.000000 19 H 3.627008 2.539096 3.715466 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): 1.6745822 0.8172280 0.6928725 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 341.7614837624 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000034 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) = -0.620311626915E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-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 6 -0.000044548 -0.000357700 0.000292031 2 6 0.000832615 0.000042544 0.000467926 3 6 -0.000142525 -0.001573887 -0.000675163 4 6 -0.000605575 0.000239952 -0.001197527 5 6 0.000358530 0.000408070 0.000396597 6 6 -0.000291960 0.000484657 -0.000111134 7 1 -0.000306169 0.000101211 0.000106484 8 1 0.000005716 0.000036286 0.000029637 9 1 0.000051655 -0.000007610 0.000027410 10 6 0.005649857 -0.002420966 -0.003250879 11 6 0.003638971 0.000087795 -0.003614111 12 1 0.000005745 0.000023750 0.000013642 13 1 0.000006929 0.000008680 0.000014744 14 1 0.000121184 -0.000008312 -0.000213585 15 8 -0.005975176 0.002998233 0.002953680 16 8 -0.000643323 0.000668923 0.000281213 17 16 -0.002927280 -0.000324151 0.004743473 18 1 0.000435949 -0.000272588 -0.000374068 19 1 -0.000170596 -0.000134889 0.000109630 ------------------------------------------------------------------- Cartesian Forces: Max 0.005975176 RMS 0.001714566 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 = 0.000004389 at pt 68 Maximum DWI gradient std dev = 0.039736375 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # 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 6 0 -2.819916 0.156597 -0.743924 2 6 0 -1.969753 1.182395 -0.474867 3 6 0 -0.801513 0.994809 0.365658 4 6 0 -0.533357 -0.324397 0.890073 5 6 0 -1.467100 -1.388913 0.564445 6 6 0 -2.559057 -1.157566 -0.211204 7 1 0 0.830783 2.056772 1.347597 8 1 0 -3.702761 0.293567 -1.364204 9 1 0 -2.144490 2.180284 -0.877468 10 6 0 0.141345 2.004099 0.509478 11 6 0 0.671880 -0.611015 1.526082 12 1 0 -1.255941 -2.381233 0.961103 13 1 0 -3.260876 -1.955802 -0.453995 14 1 0 0.887741 -1.619432 1.858397 15 8 0 1.678796 1.161003 -0.405651 16 8 0 1.770293 -1.366749 -1.136545 17 16 0 2.011529 -0.269643 -0.250035 18 1 0 0.079143 2.920996 -0.066531 19 1 0 1.193132 0.131940 2.120044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359202 0.000000 3 C 2.451066 1.451363 0.000000 4 C 2.851255 2.489320 1.444722 0.000000 5 C 2.435270 2.818590 2.482872 1.452964 0.000000 6 C 1.441826 2.427388 2.838036 2.451620 1.359236 7 H 4.616571 3.453826 2.180908 2.782116 4.215013 8 H 1.087623 2.141087 3.449841 3.938117 3.398324 9 H 2.137602 1.090140 2.180437 3.463146 3.908598 10 C 3.708551 2.469993 1.388644 2.453970 3.755349 11 C 4.234950 3.768069 2.469037 1.392571 2.470851 12 H 3.434198 3.907811 3.458138 2.181227 1.089324 13 H 2.177323 3.393481 3.927646 3.450704 2.139209 14 H 4.865498 4.632453 3.451971 2.152739 2.696799 15 O 4.621869 3.649268 2.602782 2.962927 4.164110 16 O 4.852294 4.574265 3.801021 3.240445 3.657126 17 S 4.875291 4.243768 3.145015 2.789138 3.743928 18 H 4.062673 2.717986 2.161606 3.438433 4.622154 19 H 4.930261 4.223844 2.793031 2.168372 3.436526 6 7 8 9 10 6 C 0.000000 7 H 4.924718 0.000000 8 H 2.177902 5.569181 0.000000 9 H 3.428851 3.717314 2.494959 0.000000 10 C 4.219915 1.086528 4.605839 2.679497 0.000000 11 C 3.708886 2.678468 5.320668 4.636847 2.855481 12 H 2.137704 4.919317 4.306802 4.997730 4.624664 13 H 1.090265 6.007342 2.466456 4.304980 5.308880 14 H 4.046849 3.711958 5.925996 5.578282 3.937850 15 O 4.834560 2.143690 5.534657 3.984854 1.977885 16 O 4.432075 4.332913 5.723880 5.289054 4.089680 17 S 4.656197 3.059214 5.849076 4.865009 3.040453 18 H 4.859598 1.819781 4.784364 2.480085 1.084599 19 H 4.601789 2.105457 6.011313 4.931584 2.684243 11 12 13 14 15 11 C 0.000000 12 H 2.677568 0.000000 13 H 4.603882 2.490634 0.000000 14 H 1.083482 2.445577 4.761441 0.000000 15 O 2.808117 4.798764 5.840990 3.671853 0.000000 16 O 2.977789 3.819345 5.111313 3.132480 2.632890 17 S 2.250730 4.074558 5.539222 2.744142 1.477049 18 H 3.919548 5.563463 5.923598 4.997465 2.402388 19 H 1.084655 3.695557 5.551804 1.796949 2.770195 16 17 18 19 16 O 0.000000 17 S 1.430992 0.000000 18 H 4.731773 3.734697 0.000000 19 H 3.631055 2.539353 3.714958 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): 1.6822998 0.8201570 0.6946035 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 342.0689019699 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 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) = -0.746297294188E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.82D-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 6 -0.000096317 -0.000663952 0.000510953 2 6 0.001369415 0.000057971 0.000916085 3 6 -0.000247219 -0.002678442 -0.001197145 4 6 -0.001080048 0.000370609 -0.002072131 5 6 0.000576418 0.000759080 0.000705701 6 6 -0.000528654 0.000841410 -0.000224483 7 1 -0.000487173 0.000189079 0.000278470 8 1 0.000014022 0.000062240 0.000040317 9 1 0.000087038 -0.000015575 0.000053467 10 6 0.010215411 -0.004572843 -0.005964680 11 6 0.006367231 0.000263261 -0.006498304 12 1 0.000013938 0.000045039 0.000019391 13 1 0.000019412 0.000008000 0.000017425 14 1 0.000196603 -0.000001932 -0.000363853 15 8 -0.010784185 0.005804627 0.005431558 16 8 -0.001154973 0.000963753 0.000420887 17 16 -0.004947423 -0.000774815 0.008344667 18 1 0.000759290 -0.000468069 -0.000661183 19 1 -0.000292785 -0.000189442 0.000242860 ------------------------------------------------------------------- Cartesian Forces: Max 0.010784185 RMS 0.003084826 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017419987 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79699 # 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 6 0 -2.820079 0.155395 -0.742965 2 6 0 -1.967360 1.182430 -0.473114 3 6 0 -0.801810 0.989911 0.363460 4 6 0 -0.535294 -0.323694 0.886254 5 6 0 -1.466167 -1.387480 0.565722 6 6 0 -2.560001 -1.156022 -0.211600 7 1 0 0.822631 2.061247 1.357631 8 1 0 -3.702356 0.294956 -1.363405 9 1 0 -2.142605 2.179908 -0.876242 10 6 0 0.160491 1.995142 0.497843 11 6 0 0.683672 -0.610484 1.513635 12 1 0 -1.255594 -2.380176 0.961466 13 1 0 -3.260399 -1.955770 -0.453691 14 1 0 0.891877 -1.619365 1.850493 15 8 0 1.663429 1.169537 -0.397850 16 8 0 1.768641 -1.365582 -1.136038 17 16 0 2.008117 -0.270231 -0.244143 18 1 0 0.096053 2.910484 -0.081526 19 1 0 1.187291 0.129214 2.127060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361892 0.000000 3 C 2.448265 1.447559 0.000000 4 C 2.846773 2.483365 1.438715 0.000000 5 C 2.434380 2.816881 2.476745 1.449450 0.000000 6 C 1.438682 2.426515 2.833189 2.448978 1.361719 7 H 4.616720 3.450796 2.185165 2.784618 4.214194 8 H 1.087583 2.142531 3.446475 3.933697 3.398922 9 H 2.139015 1.090039 2.179607 3.458014 3.906800 10 C 3.715920 2.476086 1.398060 2.451934 3.754032 11 C 4.237344 3.766919 2.467959 1.400619 2.474685 12 H 3.432465 3.905994 3.452682 2.180277 1.089219 13 H 2.175909 3.394205 3.922937 3.447509 2.140427 14 H 4.863580 4.628654 3.447921 2.155305 2.695325 15 O 4.609711 3.631592 2.586360 2.951787 4.154657 16 O 4.850178 4.570507 3.795267 3.237794 3.655194 17 S 4.872520 4.238757 3.138920 2.783809 3.738284 18 H 4.065937 2.719776 2.166281 3.434400 4.618653 19 H 4.929172 4.221610 2.794209 2.170720 3.432051 6 7 8 9 10 6 C 0.000000 7 H 4.924988 0.000000 8 H 2.176458 5.567704 0.000000 9 H 3.427010 3.714417 2.494633 0.000000 10 C 4.223058 1.087214 4.612641 2.688215 0.000000 11 C 3.714224 2.679887 5.323009 4.635261 2.845143 12 H 2.139186 4.919573 4.306739 4.995830 4.622082 13 H 1.090303 6.007366 2.467524 4.304863 5.312025 14 H 4.047515 3.714109 5.924588 5.574732 3.928008 15 O 4.824964 2.140981 5.521670 3.966813 1.934609 16 O 4.431212 4.342404 5.721965 5.285436 4.068190 17 S 4.653320 3.067058 5.846510 4.861195 3.015987 18 H 4.858808 1.822167 4.786660 2.485338 1.085206 19 H 4.600366 2.111338 6.009947 4.930859 2.681484 11 12 13 14 15 11 C 0.000000 12 H 2.682806 0.000000 13 H 4.608238 2.490388 0.000000 14 H 1.083818 2.445574 4.760654 0.000000 15 O 2.789655 4.792588 5.832216 3.664466 0.000000 16 O 2.961097 3.817711 5.109321 3.122897 2.642502 17 S 2.227040 4.069050 5.535541 2.730138 1.488411 18 H 3.909866 5.559304 5.923235 4.988543 2.363816 19 H 1.084931 3.690980 5.548818 1.794794 2.772029 16 17 18 19 16 O 0.000000 17 S 1.432697 0.000000 18 H 4.711081 3.714751 0.000000 19 H 3.635958 2.540849 3.715389 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): 1.6894988 0.8229169 0.6961790 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 342.3536293800 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 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) = -0.954817786794E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-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 6 -0.000189295 -0.001135451 0.000785973 2 6 0.002008001 0.000126600 0.001545372 3 6 -0.000519953 -0.004031679 -0.001890091 4 6 -0.001800708 0.000460931 -0.003166879 5 6 0.000866151 0.001200745 0.001129714 6 6 -0.000877891 0.001313123 -0.000410111 7 1 -0.000749761 0.000339721 0.000496915 8 1 0.000029067 0.000091106 0.000043625 9 1 0.000126853 -0.000026893 0.000081110 10 6 0.016045267 -0.007231755 -0.009336705 11 6 0.009686355 0.000505041 -0.009877988 12 1 0.000024344 0.000068220 0.000020634 13 1 0.000039257 0.000002956 0.000014783 14 1 0.000263081 0.000007571 -0.000513544 15 8 -0.016697659 0.009816151 0.008460209 16 8 -0.001784993 0.001165005 0.000540880 17 16 -0.007094451 -0.001732630 0.012596356 18 1 0.001091167 -0.000676748 -0.000949727 19 1 -0.000464832 -0.000262015 0.000429476 ------------------------------------------------------------------- Cartesian Forces: Max 0.016697659 RMS 0.004784057 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 = 0.000003862 at pt 69 Maximum DWI gradient std dev = 0.009327446 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06268 # 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 6 0 -2.820317 0.153984 -0.742004 2 6 0 -1.965005 1.182586 -0.471185 3 6 0 -0.802465 0.985010 0.361156 4 6 0 -0.537550 -0.323137 0.882399 5 6 0 -1.465166 -1.386024 0.567097 6 6 0 -2.561076 -1.154419 -0.212110 7 1 0 0.813325 2.066600 1.367302 8 1 0 -3.701851 0.296254 -1.362860 9 1 0 -2.140851 2.179519 -0.875103 10 6 0 0.180035 1.986233 0.486246 11 6 0 0.695346 -0.609883 1.501646 12 1 0 -1.255251 -2.379205 0.961697 13 1 0 -3.259812 -1.955840 -0.453552 14 1 0 0.895435 -1.619213 1.843385 15 8 0 1.648155 1.178841 -0.390095 16 8 0 1.767003 -1.364655 -1.135598 17 16 0 2.004984 -0.271114 -0.238436 18 1 0 0.111388 2.900926 -0.095000 19 1 0 1.180917 0.126263 2.134267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364890 0.000000 3 C 2.445259 1.443373 0.000000 4 C 2.842068 2.477300 1.432872 0.000000 5 C 2.433475 2.815249 2.470504 1.445550 0.000000 6 C 1.435239 2.425699 2.828163 2.446147 1.364486 7 H 4.616343 3.446829 2.189279 2.787622 4.213367 8 H 1.087569 2.144133 3.442827 3.929075 3.399640 9 H 2.140603 1.089929 2.178638 3.452922 3.905072 10 C 3.723956 2.482684 1.408333 2.450521 3.753045 11 C 4.239969 3.765963 2.467355 1.409157 2.478626 12 H 3.430608 3.904262 3.447261 2.179174 1.089120 13 H 2.174331 3.395078 3.918023 3.444008 2.141767 14 H 4.861612 4.624871 3.444104 2.157952 2.693646 15 O 4.597979 3.614072 2.570504 2.941511 4.145784 16 O 4.848162 4.567030 3.789903 3.235434 3.653292 17 S 4.870094 4.234173 3.133549 2.779111 3.732807 18 H 4.069299 2.721325 2.171160 3.430890 4.615391 19 H 4.927836 4.219126 2.795563 2.173077 3.427067 6 7 8 9 10 6 C 0.000000 7 H 4.925047 0.000000 8 H 2.174867 5.565494 0.000000 9 H 3.425097 3.710563 2.494257 0.000000 10 C 4.226711 1.088013 4.619985 2.697618 0.000000 11 C 3.719914 2.682449 5.325582 4.633973 2.834855 12 H 2.140818 4.920234 4.306681 4.994005 4.619865 13 H 1.090322 6.007160 2.468637 4.304762 5.315610 14 H 4.048279 3.717340 5.923180 5.571317 3.918274 15 O 4.815954 2.138575 5.508884 3.948816 1.890829 16 O 4.430496 4.352875 5.720020 5.282078 4.046887 17 S 4.650787 3.076256 5.844159 4.857868 2.991858 18 H 4.858148 1.824045 4.788797 2.490294 1.085920 19 H 4.598711 2.118553 6.008345 4.930142 2.679034 11 12 13 14 15 11 C 0.000000 12 H 2.688284 0.000000 13 H 4.612772 2.490067 0.000000 14 H 1.084236 2.445488 4.759760 0.000000 15 O 2.772376 4.787150 5.823950 3.658433 0.000000 16 O 2.945027 3.816015 5.107205 3.114285 2.653163 17 S 2.204042 4.063680 5.531966 2.717067 1.500899 18 H 3.900778 5.555546 5.922982 4.980334 2.326867 19 H 1.085311 3.686082 5.545451 1.792429 2.774642 16 17 18 19 16 O 0.000000 17 S 1.434353 0.000000 18 H 4.692450 3.697041 0.000000 19 H 3.641202 2.542974 3.716487 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): 1.6962302 0.8255364 0.6976178 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 342.6206148085 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 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) = -0.125980397689E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 6 -0.000315061 -0.001715017 0.001102100 2 6 0.002682881 0.000265154 0.002292103 3 6 -0.000878186 -0.005396743 -0.002760872 4 6 -0.002622340 0.000381945 -0.004348594 5 6 0.001196924 0.001667520 0.001634400 6 6 -0.001317180 0.001846343 -0.000636262 7 1 -0.001068293 0.000534641 0.000704576 8 1 0.000049878 0.000121356 0.000039659 9 1 0.000166864 -0.000038771 0.000106569 10 6 0.022596404 -0.010192762 -0.013076070 11 6 0.013216072 0.000757864 -0.013407619 12 1 0.000032370 0.000088228 0.000017968 13 1 0.000063874 -0.000006126 0.000007804 14 1 0.000328574 0.000014928 -0.000664775 15 8 -0.023202232 0.014696383 0.011760096 16 8 -0.002493313 0.001309217 0.000656749 17 16 -0.009179058 -0.003111733 0.017160102 18 1 0.001398030 -0.000872516 -0.001209050 19 1 -0.000656210 -0.000349912 0.000621116 ------------------------------------------------------------------- Cartesian Forces: Max 0.023202232 RMS 0.006662539 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 = 0.000001574 at pt 71 Maximum DWI gradient std dev = 0.005948714 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32839 # 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 6 0 -2.820606 0.152443 -0.741029 2 6 0 -1.962702 1.182851 -0.469134 3 6 0 -0.803278 0.980296 0.358692 4 6 0 -0.539906 -0.322852 0.878580 5 6 0 -1.464135 -1.384581 0.568545 6 6 0 -2.562254 -1.152792 -0.212679 7 1 0 0.803176 2.072559 1.376177 8 1 0 -3.701265 0.297499 -1.362510 9 1 0 -2.139194 2.179139 -0.874046 10 6 0 0.199845 1.977271 0.474644 11 6 0 0.706805 -0.609259 1.490017 12 1 0 -1.254955 -2.378339 0.961836 13 1 0 -3.259145 -1.955987 -0.453526 14 1 0 0.898731 -1.619064 1.836666 15 8 0 1.632921 1.188774 -0.382378 16 8 0 1.765355 -1.363874 -1.135193 17 16 0 2.002060 -0.272220 -0.232839 18 1 0 0.125452 2.892126 -0.107218 19 1 0 1.174361 0.123116 2.141224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368089 0.000000 3 C 2.442200 1.438954 0.000000 4 C 2.837364 2.471401 1.427530 0.000000 5 C 2.432579 2.813725 2.464429 1.441384 0.000000 6 C 1.431621 2.424965 2.823212 2.443264 1.367443 7 H 4.615323 3.441923 2.192945 2.790961 4.212456 8 H 1.087584 2.145826 3.439052 3.924476 3.400458 9 H 2.142314 1.089813 2.177507 3.448098 3.903443 10 C 3.732423 2.489664 1.419035 2.449686 3.752291 11 C 4.242687 3.765130 2.467171 1.417806 2.482583 12 H 3.428684 3.902647 3.442125 2.177901 1.089032 13 H 2.172660 3.396073 3.913149 3.440334 2.143174 14 H 4.859652 4.621173 3.440626 2.160502 2.691886 15 O 4.586559 3.596675 2.554939 2.931929 4.137410 16 O 4.846197 4.563754 3.784799 3.233147 3.651405 17 S 4.867926 4.229941 3.128678 2.774780 3.727475 18 H 4.072695 2.722681 2.175938 3.427913 4.612338 19 H 4.926257 4.216417 2.797004 2.175285 3.421714 6 7 8 9 10 6 C 0.000000 7 H 4.924781 0.000000 8 H 2.173201 5.562484 0.000000 9 H 3.423178 3.705725 2.493838 0.000000 10 C 4.230708 1.088968 4.627680 2.707548 0.000000 11 C 3.725768 2.685963 5.328246 4.632890 2.824558 12 H 2.142541 4.921186 4.306638 4.992288 4.617915 13 H 1.090315 6.006617 2.469802 4.304694 5.319457 14 H 4.049153 3.721460 5.921816 5.568059 3.908602 15 O 4.807413 2.135900 5.496232 3.930829 1.846597 16 O 4.429875 4.363696 5.718021 5.278887 4.025624 17 S 4.648524 3.086137 5.841973 4.854924 2.967949 18 H 4.857597 1.825229 4.790784 2.494994 1.086765 19 H 4.596856 2.126829 6.006520 4.929374 2.676763 11 12 13 14 15 11 C 0.000000 12 H 2.693904 0.000000 13 H 4.617336 2.489660 0.000000 14 H 1.084761 2.445442 4.758826 0.000000 15 O 2.756171 4.782367 5.816089 3.653374 0.000000 16 O 2.929454 3.814307 5.104984 3.106140 2.664635 17 S 2.181630 4.058464 5.528476 2.704473 1.514308 18 H 3.892150 5.552135 5.922806 4.972674 2.291198 19 H 1.085842 3.681006 5.541784 1.789949 2.777493 16 17 18 19 16 O 0.000000 17 S 1.435960 0.000000 18 H 4.675421 3.681104 0.000000 19 H 3.646275 2.545103 3.717946 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): 1.7025917 0.8280555 0.6989479 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 342.8765584173 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166443393827E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 6 -0.000449342 -0.002273893 0.001430058 2 6 0.003285347 0.000459724 0.003038893 3 6 -0.001125043 -0.006455640 -0.003759613 4 6 -0.003278793 0.000035846 -0.005422633 5 6 0.001496534 0.002067908 0.002144361 6 6 -0.001781122 0.002343146 -0.000838110 7 1 -0.001388971 0.000733711 0.000834734 8 1 0.000073629 0.000151210 0.000031202 9 1 0.000201902 -0.000047491 0.000127438 10 6 0.028963477 -0.013181040 -0.016745621 11 6 0.016421088 0.000963973 -0.016693397 12 1 0.000032967 0.000100397 0.000013872 13 1 0.000088493 -0.000017697 -0.000000954 14 1 0.000403689 0.000015591 -0.000822339 15 8 -0.029510490 0.019761341 0.014925114 16 8 -0.003220139 0.001462918 0.000786109 17 16 -0.011039166 -0.004642214 0.021605850 18 1 0.001648074 -0.001034455 -0.001413428 19 1 -0.000822132 -0.000443336 0.000758463 ------------------------------------------------------------------- Cartesian Forces: Max 0.029510490 RMS 0.008487859 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 = 0.000003297 at pt 27 Maximum DWI gradient std dev = 0.004625910 at pt 12 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59411 # 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 6 0 -2.820927 0.150859 -0.740030 2 6 0 -1.960472 1.183207 -0.467010 3 6 0 -0.804045 0.975908 0.356026 4 6 0 -0.542157 -0.322923 0.874846 5 6 0 -1.463117 -1.383186 0.570039 6 6 0 -2.563506 -1.151177 -0.213254 7 1 0 0.792506 2.078851 1.383905 8 1 0 -3.700613 0.298732 -1.362296 9 1 0 -2.137612 2.178788 -0.873049 10 6 0 0.219788 1.968146 0.462986 11 6 0 0.717987 -0.608648 1.478618 12 1 0 -1.254748 -2.377586 0.961924 13 1 0 -3.258430 -1.956191 -0.453570 14 1 0 0.902043 -1.618978 1.829972 15 8 0 1.617686 1.199193 -0.374685 16 8 0 1.763674 -1.363145 -1.134793 17 16 0 1.999268 -0.273480 -0.227267 18 1 0 0.138518 2.883892 -0.118443 19 1 0 1.167929 0.119801 2.147564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371374 0.000000 3 C 2.439234 1.434464 0.000000 4 C 2.832858 2.465892 1.422927 0.000000 5 C 2.431711 2.812331 2.458760 1.437091 0.000000 6 C 1.427954 2.424333 2.818559 2.440455 1.370487 7 H 4.613584 3.436125 2.195904 2.794457 4.211403 8 H 1.087625 2.147539 3.435303 3.920090 3.401346 9 H 2.144088 1.089692 2.176223 3.443715 3.901936 10 C 3.741087 2.496910 1.429759 2.449324 3.751673 11 C 4.245370 3.764354 2.467308 1.426234 2.486491 12 H 3.426747 3.901173 3.437465 2.176467 1.088955 13 H 2.170973 3.397160 3.908537 3.436625 2.144589 14 H 4.857751 4.617615 3.437541 2.162808 2.690169 15 O 4.575344 3.579385 2.539404 2.922855 4.129470 16 O 4.844235 4.560604 3.779800 3.230722 3.649524 17 S 4.865930 4.225986 3.124062 2.770549 3.722265 18 H 4.076047 2.723892 2.180355 3.425435 4.609468 19 H 4.924443 4.213517 2.798430 2.177202 3.416132 6 7 8 9 10 6 C 0.000000 7 H 4.924106 0.000000 8 H 2.171530 5.558648 0.000000 9 H 3.421313 3.699922 2.493381 0.000000 10 C 4.234880 1.090116 4.635531 2.717848 0.000000 11 C 3.731618 2.690200 5.330869 4.631909 2.814174 12 H 2.144288 4.922311 4.306615 4.990703 4.616122 13 H 1.090284 6.005661 2.471029 4.304678 5.323392 14 H 4.050141 3.726247 5.920526 5.564967 3.898921 15 O 4.799236 2.132454 5.483659 3.912829 1.801971 16 O 4.429295 4.374283 5.715945 5.275778 4.004246 17 S 4.646446 3.096065 5.839895 4.852261 2.944127 18 H 4.857129 1.825607 4.792615 2.499474 1.087775 19 H 4.594829 2.135883 6.004485 4.928502 2.674538 11 12 13 14 15 11 C 0.000000 12 H 2.699592 0.000000 13 H 4.621809 2.489165 0.000000 14 H 1.085400 2.445555 4.757921 0.000000 15 O 2.740890 4.778153 5.808544 3.648938 0.000000 16 O 2.914214 3.812634 5.102675 3.098014 2.676687 17 S 2.159645 4.053401 5.525045 2.691933 1.528431 18 H 3.883841 5.549012 5.922666 4.965393 2.256503 19 H 1.086542 3.675873 5.537896 1.787432 2.780127 16 17 18 19 16 O 0.000000 17 S 1.437525 0.000000 18 H 4.659552 3.666501 0.000000 19 H 3.650741 2.546688 3.719499 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): 1.7087011 0.8305157 0.7001987 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 343.1283565049 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.215890961808E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 6 -0.000564853 -0.002678428 0.001739631 2 6 0.003718968 0.000675963 0.003666539 3 6 -0.001072527 -0.006999680 -0.004794323 4 6 -0.003542701 -0.000571879 -0.006241882 5 6 0.001690969 0.002322931 0.002579061 6 6 -0.002193872 0.002711706 -0.000951294 7 1 -0.001653535 0.000894621 0.000844511 8 1 0.000096616 0.000179024 0.000022600 9 1 0.000227715 -0.000050078 0.000143531 10 6 0.034227373 -0.015895237 -0.019905674 11 6 0.018861549 0.001078465 -0.019428117 12 1 0.000022886 0.000102356 0.000011706 13 1 0.000107970 -0.000029391 -0.000008323 14 1 0.000494298 0.000007009 -0.000986131 15 8 -0.034821694 0.024255409 0.017548090 16 8 -0.003907144 0.001694772 0.000944122 17 16 -0.012583693 -0.006018030 0.025561973 18 1 0.001816620 -0.001149229 -0.001547730 19 1 -0.000924944 -0.000530305 0.000801709 ------------------------------------------------------------------- Cartesian Forces: Max 0.034821694 RMS 0.010031705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005439 at pt 28 Maximum DWI gradient std dev = 0.003865155 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85984 # 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 6 0 -2.821264 0.149304 -0.738992 2 6 0 -1.958330 1.183641 -0.464850 3 6 0 -0.804593 0.971917 0.353124 4 6 0 -0.544147 -0.323382 0.871204 5 6 0 -1.462149 -1.381869 0.571558 6 6 0 -2.564809 -1.149603 -0.213791 7 1 0 0.781605 2.085242 1.390242 8 1 0 -3.699911 0.299984 -1.362158 9 1 0 -2.136090 2.178488 -0.872081 10 6 0 0.239737 1.958787 0.451242 11 6 0 0.728874 -0.608077 1.467314 12 1 0 -1.254669 -2.376950 0.962004 13 1 0 -3.257701 -1.956434 -0.453644 14 1 0 0.905593 -1.618999 1.823020 15 8 0 1.602437 1.209972 -0.367019 16 8 0 1.761931 -1.362385 -1.134368 17 16 0 1.996538 -0.274836 -0.221636 18 1 0 0.150768 2.876079 -0.128896 19 1 0 1.161851 0.116333 2.153031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374650 0.000000 3 C 2.436467 1.430041 0.000000 4 C 2.828679 2.460909 1.419168 0.000000 5 C 2.430889 2.811081 2.453651 1.432799 0.000000 6 C 1.424347 2.423814 2.814356 2.437813 1.373528 7 H 4.611091 3.429503 2.197983 2.797943 4.210170 8 H 1.087686 2.149213 3.431698 3.916036 3.402273 9 H 2.145872 1.089568 2.174817 3.439867 3.900569 10 C 3.749749 2.504312 1.440197 2.449314 3.751117 11 C 4.247928 3.763586 2.467655 1.434218 2.490325 12 H 3.424845 3.899853 3.433396 2.174908 1.088890 13 H 2.169338 3.398317 3.904337 3.432995 2.145966 14 H 4.855951 4.614238 3.434847 2.164791 2.688604 15 O 4.564265 3.562208 2.523702 2.914137 4.121924 16 O 4.842231 4.557504 3.774737 3.227977 3.647637 17 S 4.864028 4.222237 3.119467 2.766176 3.717149 18 H 4.079277 2.724979 2.184238 3.423399 4.606763 19 H 4.922407 4.210460 2.799748 2.178728 3.410432 6 7 8 9 10 6 C 0.000000 7 H 4.922969 0.000000 8 H 2.169909 5.553992 0.000000 9 H 3.419552 3.693203 2.492888 0.000000 10 C 4.239085 1.091482 4.643369 2.728371 0.000000 11 C 3.737340 2.694938 5.333350 4.630955 2.803650 12 H 2.146005 4.923510 4.306612 4.989267 4.614406 13 H 1.090231 6.004252 2.472320 4.304728 5.327274 14 H 4.051249 3.731497 5.919334 5.562043 3.889177 15 O 4.791348 2.127869 5.471131 3.894830 1.757050 16 O 4.428704 4.384156 5.713762 5.272679 3.982639 17 S 4.644477 3.105508 5.837871 4.849793 2.920306 18 H 4.856715 1.825147 4.794260 2.503733 1.088991 19 H 4.592650 2.145468 6.002250 4.927495 2.672268 11 12 13 14 15 11 C 0.000000 12 H 2.705308 0.000000 13 H 4.626113 2.488580 0.000000 14 H 1.086149 2.445929 4.757108 0.000000 15 O 2.726389 4.774449 5.801256 3.644851 0.000000 16 O 2.899127 3.811035 5.100292 3.089548 2.689105 17 S 2.137890 4.048485 5.521650 2.679095 1.543084 18 H 3.875751 5.546136 5.922525 4.958374 2.222602 19 H 1.087404 3.670773 5.533855 1.784924 2.782231 16 17 18 19 16 O 0.000000 17 S 1.439056 0.000000 18 H 4.644502 3.652908 0.000000 19 H 3.654270 2.547304 3.720978 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): 1.7146728 0.8329536 0.7013959 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 343.3819407955 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 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) = -0.272282790401E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 6 -0.000643592 -0.002849737 0.002011246 2 6 0.003940929 0.000878516 0.004099521 3 6 -0.000644885 -0.007020526 -0.005768030 4 6 -0.003334103 -0.001338548 -0.006766458 5 6 0.001741172 0.002394508 0.002886328 6 6 -0.002502537 0.002905214 -0.000939812 7 1 -0.001821356 0.000990012 0.000731556 8 1 0.000115435 0.000203634 0.000017958 9 1 0.000242152 -0.000045479 0.000156383 10 6 0.037731712 -0.018042185 -0.022222561 11 6 0.020343135 0.001075341 -0.021454666 12 1 0.000001597 0.000094404 0.000014340 13 1 0.000118507 -0.000038671 -0.000011687 14 1 0.000597968 -0.000011634 -0.001148925 15 8 -0.038527849 0.027598021 0.019316930 16 8 -0.004515293 0.002047396 0.001138014 17 16 -0.013783126 -0.007029466 0.028804363 18 1 0.001888469 -0.001209222 -0.001608912 19 1 -0.000948335 -0.000601576 0.000744413 ------------------------------------------------------------------- Cartesian Forces: Max 0.038527849 RMS 0.011136031 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 = 0.000006599 at pt 28 Maximum DWI gradient std dev = 0.003246236 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12557 # 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 6 0 -2.821607 0.147835 -0.737899 2 6 0 -1.956279 1.184139 -0.462675 3 6 0 -0.804792 0.968320 0.349957 4 6 0 -0.545769 -0.324226 0.867624 5 6 0 -1.461261 -1.380655 0.573090 6 6 0 -2.566147 -1.148088 -0.214250 7 1 0 0.770705 2.091549 1.395047 8 1 0 -3.699167 0.301286 -1.362043 9 1 0 -2.134620 2.178257 -0.871107 10 6 0 0.259558 1.949179 0.439399 11 6 0 0.739501 -0.607578 1.455961 12 1 0 -1.254754 -2.376432 0.962114 13 1 0 -3.256988 -1.956698 -0.453717 14 1 0 0.909548 -1.619166 1.815586 15 8 0 1.587203 1.221003 -0.359407 16 8 0 1.760095 -1.361516 -1.133891 17 16 0 1.993803 -0.276249 -0.215855 18 1 0 0.162281 2.868609 -0.138750 19 1 0 1.156285 0.112710 2.157464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377849 0.000000 3 C 2.433961 1.425788 0.000000 4 C 2.824886 2.456501 1.416244 0.000000 5 C 2.430127 2.809986 2.449168 1.428607 0.000000 6 C 1.420875 2.423414 2.810673 2.435391 1.376505 7 H 4.607840 3.422129 2.199102 2.801294 4.208739 8 H 1.087757 2.150802 3.428306 3.912365 3.403218 9 H 2.147628 1.089446 2.173335 3.436575 3.899355 10 C 3.758251 2.511764 1.450147 2.449551 3.750585 11 C 4.250313 3.762797 2.468105 1.441647 2.494085 12 H 3.423010 3.898696 3.429952 2.173279 1.088833 13 H 2.167804 3.399527 3.900627 3.429521 2.147276 14 H 4.854286 4.611068 3.432508 2.166436 2.687269 15 O 4.553301 3.545178 2.507726 2.905669 4.114767 16 O 4.840139 4.554374 3.769428 3.224755 3.645722 17 S 4.862155 4.218625 3.114680 2.761458 3.712090 18 H 4.082301 2.725925 2.187502 3.421743 4.604222 19 H 4.920161 4.207273 2.800888 2.179814 3.404692 6 7 8 9 10 6 C 0.000000 7 H 4.921348 0.000000 8 H 2.168375 5.548544 0.000000 9 H 3.417930 3.685632 2.492357 0.000000 10 C 4.243222 1.093071 4.651048 2.738976 0.000000 11 C 3.742868 2.699994 5.335631 4.629977 2.792982 12 H 2.147653 4.924710 4.306628 4.987991 4.612731 13 H 1.090163 6.002378 2.473676 4.304855 5.331006 14 H 4.052481 3.737048 5.918253 5.559289 3.879363 15 O 4.783721 2.121940 5.458651 3.876872 1.712009 16 O 4.428054 4.392958 5.711437 5.269521 3.960752 17 S 4.642548 3.114071 5.835855 4.847456 2.896462 18 H 4.856324 1.823879 4.795663 2.507726 1.090445 19 H 4.590331 2.155401 5.999825 4.926335 2.669922 11 12 13 14 15 11 C 0.000000 12 H 2.711048 0.000000 13 H 4.630218 2.487910 0.000000 14 H 1.086994 2.446645 4.756436 0.000000 15 O 2.712539 4.771235 5.794210 3.640930 0.000000 16 O 2.883985 3.809542 5.097843 3.080459 2.701689 17 S 2.116133 4.043699 5.518269 2.665667 1.558106 18 H 3.867837 5.543497 5.922348 4.951561 2.189452 19 H 1.088407 3.665761 5.529710 1.782457 2.783639 16 17 18 19 16 O 0.000000 17 S 1.440560 0.000000 18 H 4.630041 3.640131 0.000000 19 H 3.656630 2.546638 3.722314 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): 1.7206106 0.8354002 0.7025590 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 343.6419865172 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 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) = -0.332950358724E-01 A.U. after 17 cycles NFock= 16 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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 6 -0.000680152 -0.002774084 0.002237864 2 6 0.003961121 0.001041886 0.004313760 3 6 0.000110272 -0.006654035 -0.006606726 4 6 -0.002707420 -0.002129539 -0.007041656 5 6 0.001648794 0.002285679 0.003049050 6 6 -0.002686268 0.002924193 -0.000799085 7 1 -0.001876991 0.001012067 0.000526066 8 1 0.000127755 0.000224219 0.000020252 9 1 0.000244978 -0.000034312 0.000168189 10 6 0.039121447 -0.019353430 -0.023483040 11 6 0.020885211 0.000944681 -0.022737849 12 1 -0.000029205 0.000078775 0.000023504 13 1 0.000118043 -0.000043400 -0.000009400 14 1 0.000705721 -0.000039635 -0.001299497 15 8 -0.040247328 0.029447986 0.020027055 16 8 -0.005028376 0.002530154 0.001365528 17 16 -0.014628685 -0.007598034 0.031242369 18 1 0.001857064 -0.001210233 -0.001601997 19 1 -0.000895982 -0.000652937 0.000605615 ------------------------------------------------------------------- Cartesian Forces: Max 0.040247328 RMS 0.011718871 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 = 0.000007098 at pt 19 Maximum DWI gradient std dev = 0.002860050 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39130 # 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 6 0 -2.821949 0.146495 -0.736728 2 6 0 -1.954308 1.184694 -0.460496 3 6 0 -0.804544 0.965062 0.346479 4 6 0 -0.546952 -0.325442 0.864037 5 6 0 -1.460470 -1.379562 0.574635 6 6 0 -2.567517 -1.146637 -0.214598 7 1 0 0.759970 2.097650 1.398270 8 1 0 -3.698394 0.302671 -1.361895 9 1 0 -2.133194 2.178110 -0.870078 10 6 0 0.279094 1.939366 0.427470 11 6 0 0.749952 -0.607184 1.444390 12 1 0 -1.255041 -2.376036 0.962301 13 1 0 -3.256326 -1.956963 -0.453754 14 1 0 0.914048 -1.619522 1.807470 15 8 0 1.572052 1.232189 -0.351908 16 8 0 1.758124 -1.360461 -1.133334 17 16 0 1.991002 -0.277698 -0.209816 18 1 0 0.173052 2.861455 -0.148144 19 1 0 1.151334 0.108899 2.160773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380929 0.000000 3 C 2.431731 1.421760 0.000000 4 C 2.821487 2.452661 1.414079 0.000000 5 C 2.429434 2.809053 2.445313 1.424583 0.000000 6 C 1.417584 2.423138 2.807517 2.433208 1.379383 7 H 4.603843 3.414059 2.199256 2.804429 4.207105 8 H 1.087833 2.152283 3.425152 3.909077 3.404168 9 H 2.149332 1.089327 2.171821 3.433816 3.898306 10 C 3.766459 2.519146 1.459486 2.449958 3.750069 11 C 4.252504 3.761973 2.468568 1.448499 2.497800 12 H 3.421266 3.897707 3.427115 2.171631 1.088782 13 H 2.166401 3.400781 3.897415 3.426244 2.148506 14 H 4.852776 4.608119 3.430471 2.167771 2.686224 15 O 4.542474 3.528351 2.491448 2.897398 4.108030 16 O 4.837901 4.551118 3.763665 3.220890 3.643744 17 S 4.860254 4.215080 3.109501 2.756202 3.707037 18 H 4.085031 2.726674 2.190126 3.420413 4.601850 19 H 4.917714 4.203974 2.801810 2.180448 3.398951 6 7 8 9 10 6 C 0.000000 7 H 4.919239 0.000000 8 H 2.166948 5.542334 0.000000 9 H 3.416465 3.677265 2.491788 0.000000 10 C 4.247218 1.094874 4.658434 2.749502 0.000000 11 C 3.748180 2.705246 5.337683 4.628948 2.782220 12 H 2.149211 4.925871 4.306661 4.986884 4.611107 13 H 1.090084 6.000043 2.475094 4.305066 5.334523 14 H 4.053847 3.742801 5.917290 5.556705 3.869529 15 O 4.776369 2.114621 5.446254 3.859031 1.667115 16 O 4.427298 4.400439 5.708926 5.266227 3.938591 17 S 4.640601 3.121483 5.833810 4.845197 2.872653 18 H 4.855918 1.821886 4.796734 2.511358 1.092165 19 H 4.587877 2.165573 5.997216 4.925020 2.667536 11 12 13 14 15 11 C 0.000000 12 H 2.716845 0.000000 13 H 4.634126 2.487162 0.000000 14 H 1.087926 2.447768 4.755946 0.000000 15 O 2.699227 4.768531 5.787427 3.637051 0.000000 16 O 2.868536 3.808181 5.095327 3.070490 2.714237 17 S 2.094078 4.039019 5.514879 2.651371 1.573361 18 H 3.860108 5.541105 5.922094 4.944963 2.157134 19 H 1.089535 3.660858 5.525488 1.780047 2.784304 16 17 18 19 16 O 0.000000 17 S 1.442045 0.000000 18 H 4.616018 3.628088 0.000000 19 H 3.657643 2.544443 3.723533 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): 1.7266118 0.8378834 0.7037023 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 343.9121342997 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 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) = -0.394946391425E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 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=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-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 6 -0.000677337 -0.002480367 0.002420571 2 6 0.003815579 0.001149862 0.004318013 3 6 0.001069334 -0.006079337 -0.007263874 4 6 -0.001781326 -0.002833276 -0.007146052 5 6 0.001440551 0.002024298 0.003072473 6 6 -0.002747059 0.002797357 -0.000543473 7 1 -0.001825544 0.000967775 0.000273415 8 1 0.000132016 0.000240255 0.000031270 9 1 0.000237036 -0.000018021 0.000181025 10 6 0.038244032 -0.019591404 -0.023556109 11 6 0.020609919 0.000687718 -0.023301400 12 1 -0.000066582 0.000058298 0.000040066 13 1 0.000105809 -0.000041983 -0.000000459 14 1 0.000805696 -0.000076202 -0.001425978 15 8 -0.039757675 0.029644134 0.019547807 16 8 -0.005446901 0.003127686 0.001616441 17 16 -0.015096863 -0.007741890 0.032856620 18 1 0.001722526 -0.001150156 -0.001535163 19 1 -0.000783211 -0.000684746 0.000414808 ------------------------------------------------------------------- Cartesian Forces: Max 0.039757675 RMS 0.011748149 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= -0.0024007666 Current lowest Hessian eigenvalue = 0.0002608610 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007312 at pt 19 Maximum DWI gradient std dev = 0.002621348 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65703 # 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 6 0 -2.822291 0.145317 -0.735441 2 6 0 -1.952394 1.185303 -0.458305 3 6 0 -0.803767 0.962044 0.342617 4 6 0 -0.547631 -0.327025 0.860330 5 6 0 -1.459788 -1.378605 0.576201 6 6 0 -2.568927 -1.145242 -0.214797 7 1 0 0.749488 2.103482 1.399927 8 1 0 -3.697604 0.304179 -1.361646 9 1 0 -2.131805 2.178070 -0.868933 10 6 0 0.298138 1.929462 0.415491 11 6 0 0.760366 -0.606940 1.432384 12 1 0 -1.255575 -2.375761 0.962618 13 1 0 -3.255756 -1.957203 -0.453713 14 1 0 0.919235 -1.620136 1.798446 15 8 0 1.557108 1.243438 -0.344623 16 8 0 1.755953 -1.359127 -1.132662 17 16 0 1.988072 -0.279178 -0.203376 18 1 0 0.182995 2.854637 -0.157208 19 1 0 1.147070 0.104826 2.162898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383869 0.000000 3 C 2.429751 1.417980 0.000000 4 C 2.818452 2.449346 1.412562 0.000000 5 C 2.428818 2.808289 2.442041 1.420767 0.000000 6 C 1.414499 2.422984 2.804845 2.431258 1.382146 7 H 4.599109 3.405326 2.198496 2.807320 4.205277 8 H 1.087908 2.153640 3.422221 3.906140 3.405119 9 H 2.150971 1.089215 2.170313 3.431539 3.897430 10 C 3.774241 2.526300 1.468129 2.450498 3.749592 11 C 4.254502 3.761105 2.468970 1.454804 2.501519 12 H 3.419625 3.896890 3.424832 2.170015 1.088733 13 H 2.165145 3.402076 3.894663 3.423176 2.149652 14 H 4.851435 4.605395 3.428677 2.168846 2.685511 15 O 4.531858 3.511824 2.474916 2.889324 4.101790 16 O 4.835437 4.547607 3.757186 3.216170 3.641645 17 S 4.858279 4.211528 3.103724 2.750191 3.701921 18 H 4.087360 2.727127 2.192130 3.419382 4.599670 19 H 4.915062 4.200574 2.802501 2.180640 3.393211 6 7 8 9 10 6 C 0.000000 7 H 4.916647 0.000000 8 H 2.165640 5.535378 0.000000 9 H 3.415168 3.668124 2.491178 0.000000 10 C 4.251016 1.096866 4.665375 2.759741 0.000000 11 C 3.753288 2.710638 5.339499 4.627850 2.771473 12 H 2.150669 4.926980 4.306714 4.985953 4.609590 13 H 1.089998 5.997260 2.476574 4.305364 5.337776 14 H 4.055360 3.748728 5.916449 5.554288 3.859789 15 O 4.769362 2.106035 5.434017 3.841421 1.622778 16 O 4.426377 4.406432 5.706164 5.262697 3.916225 17 S 4.638581 3.127578 5.831707 4.842976 2.849029 18 H 4.855453 1.819291 4.797349 2.514477 1.094162 19 H 4.585274 2.175965 5.994416 4.923552 2.665224 11 12 13 14 15 11 C 0.000000 12 H 2.722761 0.000000 13 H 4.637867 2.486344 0.000000 14 H 1.088947 2.449362 4.755669 0.000000 15 O 2.686345 4.766410 5.780974 3.633137 0.000000 16 O 2.852444 3.806973 5.092730 3.059348 2.726516 17 S 2.071329 4.034408 5.511458 2.635882 1.588723 18 H 3.852619 5.539003 5.921717 4.938646 2.125858 19 H 1.090780 3.656048 5.521186 1.777703 2.784283 16 17 18 19 16 O 0.000000 17 S 1.443517 0.000000 18 H 4.602338 3.616798 0.000000 19 H 3.657131 2.540472 3.724754 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): 1.7327776 0.8404326 0.7048355 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 344.1953140474 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 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) = -0.455245054696E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9987 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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-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 6 -0.000643056 -0.002015685 0.002562595 2 6 0.003542001 0.001191584 0.004132141 3 6 0.002080848 -0.005450676 -0.007709981 4 6 -0.000682003 -0.003381583 -0.007153880 5 6 0.001152359 0.001646453 0.002969778 6 6 -0.002697668 0.002562476 -0.000193750 7 1 -0.001684118 0.000872275 0.000020773 8 1 0.000127018 0.000251233 0.000052083 9 1 0.000219347 0.000001821 0.000196494 10 6 0.035059284 -0.018559032 -0.022360696 11 6 0.019649126 0.000310928 -0.023173534 12 1 -0.000107227 0.000035828 0.000064223 13 1 0.000081607 -0.000033208 0.000016094 14 1 0.000885328 -0.000120547 -0.001517491 15 8 -0.036933564 0.028134213 0.017795979 16 8 -0.005780234 0.003810110 0.001873854 17 16 -0.015129818 -0.007527079 0.033640246 18 1 0.001490118 -0.001028903 -0.001416911 19 1 -0.000629350 -0.000700208 0.000201985 ------------------------------------------------------------------- Cartesian Forces: Max 0.036933564 RMS 0.011220496 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560590 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92274 # 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 6 0 -2.822635 0.144340 -0.733977 2 6 0 -1.950508 1.185964 -0.456087 3 6 0 -0.802372 0.959128 0.338248 4 6 0 -0.547721 -0.329003 0.856328 5 6 0 -1.459225 -1.377805 0.577806 6 6 0 -2.570399 -1.143886 -0.214795 7 1 0 0.739266 2.109044 1.400080 8 1 0 -3.696819 0.305867 -1.361205 9 1 0 -2.130445 2.178165 -0.867575 10 6 0 0.316371 1.919683 0.403537 11 6 0 0.770940 -0.606917 1.419637 12 1 0 -1.256426 -2.375611 0.963149 13 1 0 -3.255340 -1.957375 -0.453528 14 1 0 0.925284 -1.621115 1.788194 15 8 0 1.542587 1.254644 -0.337731 16 8 0 1.753476 -1.357384 -1.131828 17 16 0 1.984944 -0.280705 -0.196322 18 1 0 0.191925 2.848231 -0.166071 19 1 0 1.143554 0.100343 2.163773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386654 0.000000 3 C 2.427964 1.414439 0.000000 4 C 2.815733 2.446501 1.411572 0.000000 5 C 2.428288 2.807704 2.439282 1.417180 0.000000 6 C 1.411630 2.422950 2.802578 2.429519 1.384789 7 H 4.593626 3.395926 2.196916 2.809996 4.203286 8 H 1.087982 2.154859 3.419461 3.903502 3.406074 9 H 2.152538 1.089111 2.168834 3.429686 3.896740 10 C 3.781420 2.532990 1.475979 2.451176 3.749205 11 C 4.256316 3.760192 2.469253 1.460624 2.505312 12 H 3.418099 3.896254 3.423032 2.168473 1.088685 13 H 2.164045 3.403406 3.892293 3.420309 2.150715 14 H 4.850265 4.602898 3.427068 2.169717 2.685167 15 O 4.521608 3.495774 2.458273 2.881511 4.096202 16 O 4.832623 4.543648 3.749628 3.210271 3.639329 17 S 4.856186 4.207894 3.097108 2.743137 3.696648 18 H 4.089146 2.727134 2.193553 3.418654 4.597720 19 H 4.912184 4.197078 2.802978 2.180405 3.387429 6 7 8 9 10 6 C 0.000000 7 H 4.913578 0.000000 8 H 2.164454 5.527657 0.000000 9 H 3.414045 3.658180 2.490522 0.000000 10 C 4.254554 1.098997 4.671661 2.769377 0.000000 11 C 3.758225 2.716216 5.341080 4.626669 2.760942 12 H 2.152028 4.928065 4.306793 4.985212 4.608297 13 H 1.089909 5.994038 2.478113 4.305754 5.340716 14 H 4.057032 3.754906 5.915726 5.552038 3.850364 15 O 4.762847 2.096499 5.422089 3.824237 1.579670 16 O 4.425203 4.410816 5.703046 5.258781 3.893813 17 S 4.636439 3.132269 5.829533 4.840770 2.825893 18 H 4.854874 1.816263 4.797321 2.516843 1.096423 19 H 4.582482 2.186677 5.991405 4.921940 2.663205 11 12 13 14 15 11 C 0.000000 12 H 2.728896 0.000000 13 H 4.641488 2.485468 0.000000 14 H 1.090071 2.451493 4.755628 0.000000 15 O 2.673797 4.765030 5.774995 3.629134 0.000000 16 O 2.835234 3.805945 5.090021 3.046635 2.738203 17 S 2.047326 4.029824 5.507990 2.618756 1.604049 18 H 3.845488 5.537272 5.921158 4.932750 2.096014 19 H 1.092152 3.651267 5.516768 1.775421 2.783732 16 17 18 19 16 O 0.000000 17 S 1.444987 0.000000 18 H 4.588935 3.606393 0.000000 19 H 3.654854 2.534400 3.726213 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): 1.7392253 0.8430825 0.7059637 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 344.4938674662 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 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) = -0.510879703207E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 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=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 6 -0.000589231 -0.001432084 0.002664664 2 6 0.003165484 0.001157515 0.003772718 3 6 0.002991881 -0.004870051 -0.007918039 4 6 0.000479798 -0.003745236 -0.007118612 5 6 0.000820769 0.001186809 0.002751743 6 6 -0.002553883 0.002255974 0.000229893 7 1 -0.001474782 0.000744114 -0.000190663 8 1 0.000111240 0.000256315 0.000083460 9 1 0.000192523 0.000023716 0.000215536 10 6 0.029633462 -0.016132085 -0.019873564 11 6 0.018093011 -0.000178316 -0.022347158 12 1 -0.000147757 0.000013863 0.000095648 13 1 0.000045161 -0.000016104 0.000041785 14 1 0.000931418 -0.000172326 -0.001563321 15 8 -0.031752233 0.024953941 0.014749521 16 8 -0.006040136 0.004537777 0.002113303 17 16 -0.014623133 -0.007030050 0.033553605 18 1 0.001170639 -0.000849819 -0.001254755 19 1 -0.000454230 -0.000703953 -0.000005765 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553605 RMS 0.010162375 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787345 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18841 # 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 6 0 -2.822994 0.143616 -0.732240 2 6 0 -1.948612 1.186675 -0.453820 3 6 0 -0.800242 0.956125 0.333167 4 6 0 -0.547077 -0.331461 0.851748 5 6 0 -1.458798 -1.377198 0.579476 6 6 0 -2.571975 -1.142537 -0.214499 7 1 0 0.729244 2.114400 1.398808 8 1 0 -3.696089 0.307824 -1.360412 9 1 0 -2.129120 2.178445 -0.865849 10 6 0 0.333233 1.910419 0.391759 11 6 0 0.781936 -0.607241 1.405722 12 1 0 -1.257703 -2.375599 0.964028 13 1 0 -3.255189 -1.957404 -0.453071 14 1 0 0.932430 -1.622660 1.776235 15 8 0 1.528894 1.265647 -0.331554 16 8 0 1.750511 -1.355022 -1.130763 17 16 0 1.981543 -0.282315 -0.188329 18 1 0 0.199485 2.842402 -0.174870 19 1 0 1.140866 0.095179 2.163288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389257 0.000000 3 C 2.426270 1.411119 0.000000 4 C 2.813275 2.444084 1.410991 0.000000 5 C 2.427861 2.807324 2.436957 1.413837 0.000000 6 C 1.408991 2.423032 2.800599 2.427950 1.387309 7 H 4.587347 3.385826 2.194657 2.812562 4.201201 8 H 1.088053 2.155914 3.416787 3.901104 3.407043 9 H 2.154029 1.089017 2.167400 3.428210 3.896267 10 C 3.787709 2.538824 1.482861 2.452052 3.749005 11 C 4.257956 3.759245 2.469367 1.466021 2.509264 12 H 3.416710 3.895824 3.421643 2.167048 1.088633 13 H 2.163103 3.404758 3.890191 3.417619 2.151701 14 H 4.849267 4.600643 3.425599 2.170440 2.685229 15 O 4.512032 3.480551 2.441830 2.874128 4.091566 16 O 4.829253 4.538941 3.740432 3.202645 3.636629 17 S 4.853950 4.204109 3.089340 2.734610 3.691103 18 H 4.090169 2.726456 2.194447 3.418289 4.596081 19 H 4.909033 4.193506 2.803296 2.179749 3.381509 6 7 8 9 10 6 C 0.000000 7 H 4.910035 0.000000 8 H 2.163399 5.519111 0.000000 9 H 3.413107 3.647330 2.489820 0.000000 10 C 4.257737 1.101172 4.676949 2.777877 0.000000 11 C 3.763028 2.722160 5.342429 4.625400 2.751011 12 H 2.153295 4.929208 4.306914 4.984690 4.607442 13 H 1.089820 5.990389 2.479702 4.306235 5.343273 14 H 4.058866 3.761563 5.915109 5.549963 3.841673 15 O 4.757119 2.086618 5.410769 3.807852 1.538999 16 O 4.423638 4.413458 5.699407 5.254246 3.871673 17 S 4.634134 3.135523 5.827310 4.838587 2.803838 18 H 4.854101 1.813035 4.796362 2.518073 1.098886 19 H 4.579410 2.197980 5.988139 4.920210 2.661893 11 12 13 14 15 11 C 0.000000 12 H 2.735382 0.000000 13 H 4.645044 2.484553 0.000000 14 H 1.091332 2.454238 4.755840 0.000000 15 O 2.661537 4.764696 5.769773 3.625033 0.000000 16 O 2.816215 3.805138 5.087157 3.031753 2.748773 17 S 2.021294 4.025231 5.504487 2.599361 1.619133 18 H 3.838952 5.536065 5.920330 4.927555 2.068341 19 H 1.093677 3.646382 5.512144 1.773196 2.782947 16 17 18 19 16 O 0.000000 17 S 1.446463 0.000000 18 H 4.575782 3.597189 0.000000 19 H 3.650413 2.525736 3.728326 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): 1.7460990 0.8458741 0.7070836 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 344.8089473047 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 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) = -0.559176210839E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9984 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=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-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 6 -0.000534742 -0.000786660 0.002721122 2 6 0.002694522 0.001037920 0.003247638 3 6 0.003656109 -0.004381808 -0.007849820 4 6 0.001602452 -0.003919569 -0.007067714 5 6 0.000482743 0.000676496 0.002421053 6 6 -0.002332957 0.001910021 0.000708350 7 1 -0.001220308 0.000603153 -0.000330258 8 1 0.000082193 0.000253822 0.000126046 9 1 0.000156404 0.000046050 0.000237828 10 6 0.022270257 -0.012353248 -0.016208303 11 6 0.015968165 -0.000774369 -0.020746590 12 1 -0.000184437 -0.000005493 0.000133044 13 1 -0.000004253 0.000010051 0.000079280 14 1 0.000928300 -0.000231789 -0.001550327 15 8 -0.024423328 0.020292575 0.010535904 16 8 -0.006234935 0.005257713 0.002297872 17 16 -0.013412664 -0.006310496 0.032482979 18 1 0.000785127 -0.000623540 -0.001056244 19 1 -0.000278647 -0.000700828 -0.000181859 ------------------------------------------------------------------- Cartesian Forces: Max 0.032482979 RMS 0.008662156 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 = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003419162 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45394 # 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 6 0 -2.823406 0.143239 -0.730070 2 6 0 -1.946688 1.187421 -0.451506 3 6 0 -0.797216 0.952778 0.327070 4 6 0 -0.545432 -0.334569 0.846135 5 6 0 -1.458530 -1.376867 0.581228 6 6 0 -2.573725 -1.141152 -0.213735 7 1 0 0.719344 2.119693 1.396201 8 1 0 -3.695544 0.310174 -1.358971 9 1 0 -2.127872 2.178994 -0.863497 10 6 0 0.347690 1.902400 0.380473 11 6 0 0.793603 -0.608158 1.390146 12 1 0 -1.259594 -2.375751 0.965486 13 1 0 -3.255541 -1.957145 -0.452073 14 1 0 0.940918 -1.625148 1.761908 15 8 0 1.516829 1.276131 -0.326682 16 8 0 1.746745 -1.351692 -1.129367 17 16 0 1.977833 -0.284060 -0.178936 18 1 0 0.205005 2.837474 -0.183717 19 1 0 1.139113 0.088850 2.161300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391599 0.000000 3 C 2.424529 1.408021 0.000000 4 C 2.811029 2.442098 1.410704 0.000000 5 C 2.427573 2.807207 2.434991 1.410784 0.000000 6 C 1.406628 2.423213 2.798749 2.426494 1.389672 7 H 4.580227 3.375039 2.191960 2.815250 4.199197 8 H 1.088122 2.156745 3.414085 3.898896 3.408036 9 H 2.155428 1.088936 2.166033 3.427091 3.896075 10 C 3.792598 2.543139 1.488436 2.453270 3.749177 11 C 4.259421 3.758322 2.469284 1.470991 2.513437 12 H 3.415513 3.895659 3.420596 2.165801 1.088576 13 H 2.162322 3.406081 3.888197 3.415083 2.152599 14 H 4.848430 4.598697 3.424263 2.171053 2.685703 15 O 4.503754 3.466901 2.426263 2.867538 4.088455 16 O 4.824990 4.532994 3.728744 3.192369 3.633257 17 S 4.851621 4.200169 3.080051 2.724003 3.685196 18 H 4.090070 2.724733 2.194864 3.418422 4.594906 19 H 4.905562 4.189963 2.803595 2.178677 3.375308 6 7 8 9 10 6 C 0.000000 7 H 4.906048 0.000000 8 H 2.162497 5.509680 0.000000 9 H 3.412381 3.635436 2.489092 0.000000 10 C 4.260394 1.103199 4.680661 2.784308 0.000000 11 C 3.767680 2.728868 5.343540 4.624083 2.742477 12 H 2.154469 4.930591 4.307104 4.984454 4.607404 13 H 1.089735 5.986354 2.481290 4.306803 5.345324 14 H 4.060804 3.769173 5.914570 5.548127 3.834563 15 O 4.752751 2.077476 5.400696 3.793043 1.503052 16 O 4.421444 4.414132 5.695000 5.248722 3.850465 17 S 4.631684 3.137337 5.825187 4.836535 2.784046 18 H 4.853010 1.809944 4.794033 2.517541 1.101378 19 H 4.575900 2.210408 5.984581 4.918465 2.662078 11 12 13 14 15 11 C 0.000000 12 H 2.742323 0.000000 13 H 4.648560 2.483649 0.000000 14 H 1.092784 2.457630 4.756280 0.000000 15 O 2.649736 4.765969 5.765875 3.620953 0.000000 16 O 2.794506 3.804626 5.084109 3.013901 2.757285 17 S 1.992351 4.020672 5.501093 2.576933 1.633570 18 H 3.833520 5.535651 5.919102 4.923619 2.044288 19 H 1.095389 3.641157 5.507159 1.771041 2.782510 16 17 18 19 16 O 0.000000 17 S 1.447949 0.000000 18 H 4.562930 3.589836 0.000000 19 H 3.643194 2.513806 3.731836 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): 1.7535451 0.8488368 0.7081694 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 345.1374095415 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 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) = -0.598284429688E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9983 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=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-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 6 -0.000512627 -0.000156301 0.002716805 2 6 0.002129391 0.000826501 0.002564530 3 6 0.003940064 -0.003968643 -0.007452485 4 6 0.002560274 -0.003908985 -0.006994037 5 6 0.000182165 0.000149933 0.001971878 6 6 -0.002060838 0.001555439 0.001215018 7 1 -0.000943668 0.000470266 -0.000384123 8 1 0.000036206 0.000240714 0.000179667 9 1 0.000110537 0.000065992 0.000260217 10 6 0.013865747 -0.007660646 -0.011817690 11 6 0.013247615 -0.001467890 -0.018208357 12 1 -0.000212129 -0.000020463 0.000172204 13 1 -0.000067388 0.000044861 0.000132558 14 1 0.000855526 -0.000299051 -0.001460068 15 8 -0.015744126 0.014698524 0.005655807 16 8 -0.006361125 0.005889408 0.002367550 17 16 -0.011274382 -0.005387013 0.030209979 18 1 0.000378147 -0.000377398 -0.000834671 19 1 -0.000129390 -0.000695246 -0.000294783 ------------------------------------------------------------------- Cartesian Forces: Max 0.030209979 RMS 0.006933788 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 = 0.000005856 at pt 33 Maximum DWI gradient std dev = 0.004433363 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71911 # 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 6 0 -2.823967 0.143345 -0.727260 2 6 0 -1.944797 1.188135 -0.449251 3 6 0 -0.793169 0.948815 0.319657 4 6 0 -0.542426 -0.338553 0.838870 5 6 0 -1.458453 -1.376974 0.582993 6 6 0 -2.575739 -1.139693 -0.212205 7 1 0 0.709675 2.125116 1.392359 8 1 0 -3.695528 0.313015 -1.356348 9 1 0 -2.126860 2.179923 -0.860172 10 6 0 0.358112 1.896803 0.370222 11 6 0 0.805802 -0.610131 1.372867 12 1 0 -1.262329 -2.376111 0.967852 13 1 0 -3.256873 -1.956330 -0.449970 14 1 0 0.950614 -1.629240 1.744750 15 8 0 1.507774 1.285500 -0.324034 16 8 0 1.741722 -1.346888 -1.127552 17 16 0 1.974009 -0.285947 -0.167744 18 1 0 0.207452 2.833985 -0.192613 19 1 0 1.138307 0.080620 2.157914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393490 0.000000 3 C 2.422594 1.405256 0.000000 4 C 2.808989 2.440631 1.410592 0.000000 5 C 2.427501 2.807462 2.433360 1.408153 0.000000 6 C 1.404665 2.423440 2.796837 2.425066 1.391751 7 H 4.572399 3.363880 2.189272 2.818470 4.197676 8 H 1.088190 2.157247 3.411293 3.896867 3.409049 9 H 2.156681 1.088874 2.164800 3.426353 3.896282 10 C 3.795354 2.545022 1.492209 2.455080 3.750040 11 C 4.260691 3.757615 2.469063 1.475340 2.517697 12 H 3.414641 3.895869 3.419854 2.164842 1.088511 13 H 2.161696 3.407227 3.886133 3.412701 2.153365 14 H 4.847716 4.597244 3.423161 2.171557 2.686433 15 O 4.497899 3.456213 2.412889 2.862380 4.087783 16 O 4.819392 4.525136 3.713534 3.178189 3.628772 17 S 4.849528 4.196332 3.069115 2.710809 3.679096 18 H 4.088385 2.721555 2.194887 3.419250 4.594451 19 H 4.901813 4.186816 2.804201 2.177256 3.368697 6 7 8 9 10 6 C 0.000000 7 H 4.901791 0.000000 8 H 2.161794 5.499538 0.000000 9 H 3.411921 3.622545 2.488424 0.000000 10 C 4.262278 1.104757 4.682032 2.787313 0.000000 11 C 3.771964 2.737005 5.344416 4.622918 2.736867 12 H 2.155530 4.932550 4.307408 4.984630 4.608773 13 H 1.089665 5.982130 2.482713 4.307410 5.346725 14 H 4.062573 3.778547 5.914034 5.546728 3.830583 15 O 4.750700 2.070730 5.393121 3.781270 1.475604 16 O 4.418286 4.412469 5.689579 5.241738 3.831349 17 S 4.629370 3.137783 5.823675 4.834987 2.768560 18 H 4.851458 1.807445 4.789866 2.514447 1.103535 19 H 4.571735 2.224806 5.980802 4.917035 2.665158 11 12 13 14 15 11 C 0.000000 12 H 2.749525 0.000000 13 H 4.651915 2.482869 0.000000 14 H 1.094463 2.461403 4.756756 0.000000 15 O 2.639253 4.769679 5.764302 3.617458 0.000000 16 O 2.769630 3.804516 5.080992 2.992606 2.762216 17 S 1.960430 4.016498 5.498360 2.551354 1.646586 18 H 3.830233 5.536428 5.917338 4.921995 2.026306 19 H 1.097267 3.635221 5.501620 1.769055 2.783578 16 17 18 19 16 O 0.000000 17 S 1.449408 0.000000 18 H 4.550581 3.585431 0.000000 19 H 3.632653 2.498290 3.737978 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): 1.7615481 0.8519060 0.7091396 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 345.4631368344 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 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) = -0.628059996548E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9982 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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 6 -0.000575289 0.000338502 0.002632222 2 6 0.001500973 0.000538100 0.001773415 3 6 0.003769656 -0.003551388 -0.006703875 4 6 0.003153542 -0.003716593 -0.006829847 5 6 -0.000024888 -0.000335296 0.001405256 6 6 -0.001794514 0.001226973 0.001691517 7 1 -0.000674442 0.000365872 -0.000367024 8 1 -0.000028789 0.000213660 0.000240318 9 1 0.000057136 0.000077687 0.000272805 10 6 0.006364092 -0.003215416 -0.007751649 11 6 0.009964124 -0.002213403 -0.014587250 12 1 -0.000222850 -0.000029778 0.000201283 13 1 -0.000141729 0.000083748 0.000203989 14 1 0.000693733 -0.000369642 -0.001274319 15 8 -0.007594009 0.009357466 0.001277998 16 8 -0.006387637 0.006312106 0.002234981 17 16 -0.008050315 -0.004226953 0.026508290 18 1 0.000036259 -0.000167043 -0.000622895 19 1 -0.000045055 -0.000688601 -0.000305215 ------------------------------------------------------------------- Cartesian Forces: Max 0.026508290 RMS 0.005322862 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 = 0.000003896 at pt 33 Maximum DWI gradient std dev = 0.004972596 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98364 # 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 6 0 -2.824899 0.144002 -0.723673 2 6 0 -1.943134 1.188667 -0.447341 3 6 0 -0.788249 0.944162 0.310968 4 6 0 -0.537950 -0.343493 0.829537 5 6 0 -1.458559 -1.377727 0.584498 6 6 0 -2.578131 -1.138166 -0.209572 7 1 0 0.700708 2.130837 1.387359 8 1 0 -3.696701 0.316261 -1.351835 9 1 0 -2.126394 2.181240 -0.855724 10 6 0 0.363473 1.894490 0.361313 11 6 0 0.817336 -0.613774 1.355426 12 1 0 -1.265967 -2.376731 0.971271 13 1 0 -3.259916 -1.954634 -0.445855 14 1 0 0.960168 -1.635729 1.725620 15 8 0 1.502963 1.293158 -0.324225 16 8 0 1.735048 -1.340176 -1.125405 17 16 0 1.970819 -0.287794 -0.155047 18 1 0 0.206252 2.832249 -0.201546 19 1 0 1.137805 0.069772 2.154257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394703 0.000000 3 C 2.420472 1.403059 0.000000 4 C 2.807178 2.439769 1.410538 0.000000 5 C 2.427727 2.808181 2.432140 1.406131 0.000000 6 C 1.403264 2.423615 2.794768 2.423549 1.393333 7 H 4.564414 3.353164 2.187191 2.822720 4.197265 8 H 1.088255 2.157360 3.408559 3.895044 3.410024 9 H 2.157704 1.088835 2.163830 3.426008 3.896984 10 C 3.795672 2.544119 1.494028 2.457716 3.751935 11 C 4.261779 3.757520 2.469000 1.478653 2.521439 12 H 3.414264 3.896547 3.419436 2.164290 1.088436 13 H 2.161179 3.407970 3.883934 3.410498 2.153912 14 H 4.846980 4.596535 3.422578 2.171911 2.686814 15 O 4.495611 3.449878 2.403107 2.859217 4.090235 16 O 4.812203 4.514846 3.694373 3.159382 3.622748 17 S 4.848576 4.193375 3.057342 2.695632 3.673624 18 H 4.084993 2.716916 2.194669 3.420863 4.594927 19 H 4.898063 4.184785 2.805701 2.175736 3.361622 6 7 8 9 10 6 C 0.000000 7 H 4.897688 0.000000 8 H 2.161325 5.489361 0.000000 9 H 3.411749 3.609219 2.487999 0.000000 10 C 4.263326 1.105603 4.680886 2.786187 0.000000 11 C 3.775368 2.747273 5.345163 4.622427 2.735991 12 H 2.156434 4.935494 4.307841 4.985312 4.611990 13 H 1.089624 5.978151 2.483656 4.307937 5.347544 14 H 4.063508 3.790614 5.913327 5.546120 3.831426 15 O 4.751822 2.067569 5.389511 3.774045 1.459452 16 O 4.413963 4.408148 5.683217 5.232956 3.815051 17 S 4.628071 3.137192 5.823913 4.834690 2.759086 18 H 4.849438 1.805848 4.783973 2.508584 1.104952 19 H 4.566726 2.242136 5.977114 4.916633 2.672796 11 12 13 14 15 11 C 0.000000 12 H 2.756038 0.000000 13 H 4.654729 2.482387 0.000000 14 H 1.096283 2.464509 4.756692 0.000000 15 O 2.632053 4.776335 5.766105 3.615919 0.000000 16 O 2.743059 3.804811 5.078288 2.969197 2.762282 17 S 1.928293 4.013606 5.497591 2.524926 1.657383 18 H 3.830491 5.538627 5.915087 4.923940 2.016262 19 H 1.099121 3.628078 5.495339 1.767488 2.787990 16 17 18 19 16 O 0.000000 17 S 1.450755 0.000000 18 H 4.538707 3.584763 0.000000 19 H 3.619508 2.480857 3.748184 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): 1.7696796 0.8547997 0.7098478 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 345.7528188613 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 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) = -0.650277501019E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9981 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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 6 -0.000761801 0.000574858 0.002476726 2 6 0.000922353 0.000229595 0.001017626 3 6 0.003248514 -0.003049850 -0.005736246 4 6 0.003168432 -0.003353995 -0.006427979 5 6 -0.000108102 -0.000693024 0.000767475 6 6 -0.001633219 0.000950778 0.002035487 7 1 -0.000453593 0.000296874 -0.000327142 8 1 -0.000104132 0.000175499 0.000296679 9 1 0.000007274 0.000072529 0.000259122 10 6 0.001902423 -0.000478419 -0.005181638 11 6 0.006481993 -0.002864247 -0.010181851 12 1 -0.000208426 -0.000034110 0.000198957 13 1 -0.000215186 0.000115020 0.000284324 14 1 0.000456934 -0.000424396 -0.001007082 15 8 -0.002184902 0.005604484 -0.001252468 16 8 -0.006244312 0.006429673 0.001845532 17 16 -0.004070714 -0.002824021 0.021605423 18 1 -0.000145297 -0.000051711 -0.000475278 19 1 -0.000058237 -0.000675537 -0.000197665 ------------------------------------------------------------------- Cartesian Forces: Max 0.021605423 RMS 0.004046969 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 = 0.000002036 at pt 33 Maximum DWI gradient std dev = 0.004027827 at pt 35 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24796 # 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 6 0 -2.826574 0.145057 -0.719256 2 6 0 -1.941864 1.188835 -0.446067 3 6 0 -0.782841 0.939024 0.301306 4 6 0 -0.532542 -0.349199 0.818344 5 6 0 -1.458791 -1.379227 0.585307 6 6 0 -2.581153 -1.136622 -0.205663 7 1 0 0.692760 2.136964 1.381037 8 1 0 -3.699837 0.319694 -1.344827 9 1 0 -2.126685 2.182672 -0.850584 10 6 0 0.365225 1.894623 0.352917 11 6 0 0.826423 -0.619500 1.340598 12 1 0 -1.270165 -2.377676 0.975226 13 1 0 -3.265379 -1.951939 -0.438810 14 1 0 0.967304 -1.645055 1.706671 15 8 0 1.502021 1.299263 -0.326595 16 8 0 1.726622 -1.331369 -1.123270 17 16 0 1.969366 -0.289210 -0.141870 18 1 0 0.202558 2.831552 -0.211178 19 1 0 1.135905 0.055945 2.152634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395283 0.000000 3 C 2.418424 1.401537 0.000000 4 C 2.805545 2.439359 1.410495 0.000000 5 C 2.428200 2.809276 2.431431 1.404707 0.000000 6 C 1.402395 2.423682 2.792714 2.421865 1.394341 7 H 4.556823 3.343427 2.185927 2.828250 4.198329 8 H 1.088313 2.157231 3.406199 3.893389 3.410870 9 H 2.158464 1.088809 2.163199 3.425928 3.898075 10 C 3.794484 2.541490 1.494619 2.461168 3.754882 11 C 4.262855 3.758412 2.469586 1.480743 2.523857 12 H 3.414361 3.897596 3.419379 2.164121 1.088355 13 H 2.160693 3.408255 3.881808 3.408461 2.154199 14 H 4.845940 4.596571 3.422795 2.172074 2.685900 15 O 4.497010 3.447725 2.396794 2.857929 4.095397 16 O 4.803608 4.501979 3.671717 3.136614 3.615022 17 S 4.850051 4.192239 3.046244 2.680513 3.670038 18 H 4.080567 2.711500 2.194381 3.423078 4.596208 19 H 4.894582 4.184417 2.808706 2.174440 3.353906 6 7 8 9 10 6 C 0.000000 7 H 4.894129 0.000000 8 H 2.161019 5.479755 0.000000 9 H 3.411771 3.596039 2.487925 0.000000 10 C 4.263989 1.105912 4.678403 2.782265 0.000000 11 C 3.777554 2.760000 5.346085 4.623234 2.740262 12 H 2.157175 4.939609 4.308335 4.986380 4.616742 13 H 1.089616 5.974767 2.483935 4.308270 5.348285 14 H 4.062889 3.805928 5.912197 5.546514 3.837248 15 O 4.756098 2.067040 5.390331 3.771271 1.452066 16 O 4.408724 4.401109 5.676403 5.222147 3.799942 17 S 4.629189 3.136127 5.827326 4.836333 2.754489 18 H 4.847213 1.804965 4.777371 2.501051 1.105666 19 H 4.560735 2.263267 5.973792 4.918006 2.685827 11 12 13 14 15 11 C 0.000000 12 H 2.760500 0.000000 13 H 4.656665 2.482263 0.000000 14 H 1.098007 2.465362 4.755299 0.000000 15 O 2.630136 4.785356 5.771568 3.617886 0.000000 16 O 2.718044 3.805151 5.076777 2.946783 2.757781 17 S 1.900821 4.012998 5.500490 2.501909 1.666067 18 H 3.834967 5.541888 5.912713 4.929806 2.012420 19 H 1.100639 3.619113 5.488031 1.766554 2.797580 16 17 18 19 16 O 0.000000 17 S 1.451952 0.000000 18 H 4.525990 3.586861 0.000000 19 H 3.606263 2.465469 3.763341 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): 1.7774616 0.8571237 0.7101764 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 345.9808187361 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 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) = -0.667115411247E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9981 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=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 6 -0.001037095 0.000571400 0.002309277 2 6 0.000509039 -0.000044172 0.000432491 3 6 0.002622815 -0.002505311 -0.004799800 4 6 0.002642366 -0.002867360 -0.005659046 5 6 -0.000131700 -0.000872880 0.000150494 6 6 -0.001640794 0.000714860 0.002174359 7 1 -0.000305559 0.000245979 -0.000302412 8 1 -0.000169709 0.000139214 0.000337065 9 1 -0.000022885 0.000048282 0.000210069 10 6 0.000375003 0.000368186 -0.004063063 11 6 0.003470172 -0.003194227 -0.005950292 12 1 -0.000170039 -0.000037629 0.000151292 13 1 -0.000269701 0.000128495 0.000348714 14 1 0.000215056 -0.000433843 -0.000724243 15 8 0.000388751 0.003474705 -0.001913372 16 8 -0.005851664 0.006297578 0.001279948 17 16 -0.000311224 -0.001357452 0.016465995 18 1 -0.000168398 -0.000030325 -0.000412641 19 1 -0.000144433 -0.000645500 -0.000034834 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465995 RMS 0.003079028 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 = 0.000001043 at pt 33 Maximum DWI gradient std dev = 0.003710965 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.51246 # 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 6 0 -2.829398 0.146252 -0.713945 2 6 0 -1.940997 1.188465 -0.445591 3 6 0 -0.777310 0.933647 0.290935 4 6 0 -0.527167 -0.355305 0.806216 5 6 0 -1.459173 -1.381389 0.585026 6 6 0 -2.585214 -1.135164 -0.200564 7 1 0 0.685700 2.143363 1.373180 8 1 0 -3.705439 0.323251 -1.335034 9 1 0 -2.127537 2.183698 -0.845806 10 6 0 0.365761 1.895421 0.343905 11 6 0 0.832010 -0.627060 1.330349 12 1 0 -1.274287 -2.379079 0.978440 13 1 0 -3.273590 -1.948464 -0.428538 14 1 0 0.970572 -1.656756 1.689800 15 8 0 1.503893 1.304175 -0.329817 16 8 0 1.716764 -1.320450 -1.121591 17 16 0 1.970369 -0.289821 -0.129219 18 1 0 0.198464 2.830513 -0.222621 19 1 0 1.130964 0.039547 2.154822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395520 0.000000 3 C 2.416783 1.400561 0.000000 4 C 2.804053 2.439090 1.410490 0.000000 5 C 2.428689 2.810423 2.431218 1.403713 0.000000 6 C 1.401861 2.423697 2.791069 2.420195 1.394900 7 H 4.549775 3.334561 2.185192 2.834755 4.200660 8 H 1.088360 2.157072 3.404453 3.891889 3.411472 9 H 2.158977 1.088788 2.162850 3.425915 3.899210 10 C 3.793109 2.538547 1.494800 2.465120 3.758458 11 C 4.264159 3.760274 2.471052 1.481866 2.524686 12 H 3.414651 3.898684 3.419620 2.164142 1.088275 13 H 2.160232 3.408287 3.880157 3.406701 2.154297 14 H 4.844440 4.597000 3.423756 2.172031 2.683284 15 O 4.501749 3.448777 2.393013 2.858259 4.102311 16 O 4.794265 4.486741 3.646449 3.111779 3.605944 17 S 4.854877 4.193353 3.036963 2.667773 3.669254 18 H 4.076101 2.706165 2.194077 3.425562 4.597844 19 H 4.891389 4.185583 2.813361 2.173487 3.345465 6 7 8 9 10 6 C 0.000000 7 H 4.891247 0.000000 8 H 2.160764 5.470771 0.000000 9 H 3.411840 3.583270 2.488048 0.000000 10 C 4.264873 1.106003 4.676026 2.777597 0.000000 11 C 3.778794 2.774614 5.347504 4.625465 2.748339 12 H 2.157755 4.944679 4.308742 4.987469 4.622093 13 H 1.089629 5.972036 2.483731 4.308401 5.349486 14 H 4.060684 3.823912 5.910595 5.547672 3.846452 15 O 4.763180 2.067334 5.395351 3.771881 1.448729 16 O 4.403367 4.391466 5.669885 5.209008 3.783479 17 S 4.633901 3.134957 5.834779 4.839899 2.752071 18 H 4.845198 1.804482 4.771193 2.493393 1.106046 19 H 4.553875 2.288070 5.970794 4.921278 2.703558 11 12 13 14 15 11 C 0.000000 12 H 2.762226 0.000000 13 H 4.657869 2.482384 0.000000 14 H 1.099399 2.463164 4.752406 0.000000 15 O 2.633865 4.795433 5.780463 3.623589 0.000000 16 O 2.697330 3.804893 5.077240 2.928110 2.749705 17 S 1.881470 4.014934 5.508157 2.485344 1.672920 18 H 3.842903 5.545394 5.910684 4.938531 2.011304 19 H 1.101588 3.608166 5.479602 1.766187 2.812790 16 17 18 19 16 O 0.000000 17 S 1.453036 0.000000 18 H 4.510418 3.589548 0.000000 19 H 3.595503 2.455591 3.783025 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): 1.7848666 0.8585526 0.7100810 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 346.1420854743 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 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) = -0.680251257160E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 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=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 6 -0.001318718 0.000469314 0.002179461 2 6 0.000264431 -0.000274345 0.000024585 3 6 0.002054308 -0.002046434 -0.004027608 4 6 0.001893927 -0.002350029 -0.004604373 5 6 -0.000189317 -0.000899232 -0.000341829 6 6 -0.001763228 0.000506589 0.002129959 7 1 -0.000218904 0.000198299 -0.000287656 8 1 -0.000211684 0.000115832 0.000358336 9 1 -0.000027161 0.000014503 0.000135640 10 6 0.000180522 0.000247816 -0.003584731 11 6 0.001439118 -0.003069749 -0.002895943 12 1 -0.000122015 -0.000045230 0.000072395 13 1 -0.000294061 0.000125684 0.000374969 14 1 0.000045778 -0.000387339 -0.000495785 15 8 0.001541685 0.002180826 -0.001631046 16 8 -0.005189596 0.006047511 0.000707828 17 16 0.002258145 -0.000191162 0.012196626 18 1 -0.000115904 -0.000057780 -0.000396268 19 1 -0.000227327 -0.000585073 0.000085440 ------------------------------------------------------------------- Cartesian Forces: Max 0.012196626 RMS 0.002416280 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 = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003715400 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77699 # 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 6 0 -2.833577 0.147416 -0.707784 2 6 0 -1.940464 1.187432 -0.445980 3 6 0 -0.772029 0.928205 0.280257 4 6 0 -0.522684 -0.361357 0.794512 5 6 0 -1.459856 -1.383960 0.583574 6 6 0 -2.590540 -1.133912 -0.194637 7 1 0 0.679267 2.149591 1.364048 8 1 0 -3.713443 0.327014 -1.322754 9 1 0 -2.128375 2.183811 -0.842641 10 6 0 0.366411 1.895618 0.334009 11 6 0 0.834408 -0.635351 1.324520 12 1 0 -1.277771 -2.381062 0.979603 13 1 0 -3.284108 -1.944671 -0.415869 14 1 0 0.970486 -1.669214 1.675838 15 8 0 1.507995 1.307881 -0.332754 16 8 0 1.706391 -1.307760 -1.120703 17 16 0 1.973589 -0.289589 -0.117676 18 1 0 0.195472 2.828131 -0.236222 19 1 0 1.123058 0.022278 2.160317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.415748 1.399950 0.000000 4 C 2.802851 2.438785 1.410532 0.000000 5 C 2.428956 2.811232 2.431299 1.403035 0.000000 6 C 1.401495 2.423718 2.790131 2.418943 1.395199 7 H 4.543266 3.326400 2.184638 2.841463 4.203685 8 H 1.088397 2.156967 3.403380 3.890709 3.411770 9 H 2.159259 1.088770 2.162665 3.425842 3.899999 10 C 3.792290 2.536056 1.494932 2.469107 3.762070 11 C 4.265806 3.762596 2.473021 1.482457 2.524493 12 H 3.414822 3.899436 3.419957 2.164168 1.088212 13 H 2.159866 3.408278 3.879246 3.405491 2.154339 14 H 4.842798 4.597409 3.424995 2.171815 2.679734 15 O 4.509609 3.452419 2.391327 2.860199 4.110208 16 O 4.785327 4.469988 3.620055 3.087476 3.596594 17 S 4.862926 4.196330 3.029817 2.658687 3.671233 18 H 4.072314 2.701502 2.193747 3.427972 4.599336 19 H 4.888417 4.187545 2.818986 2.172801 3.336925 6 7 8 9 10 6 C 0.000000 7 H 4.889020 0.000000 8 H 2.160525 5.462288 0.000000 9 H 3.411860 3.571204 2.488100 0.000000 10 C 4.266271 1.106057 4.674461 2.773358 0.000000 11 C 3.779771 2.789540 5.349501 4.628428 2.757887 12 H 2.158144 4.950212 4.308947 4.988202 4.627106 13 H 1.089638 5.969876 2.483409 4.308388 5.351301 14 H 4.057847 3.842563 5.908948 5.549006 3.856610 15 O 4.772778 2.067462 5.404222 3.774973 1.446797 16 O 4.399027 4.379754 5.664620 5.193632 3.764753 17 S 4.642206 3.133748 5.845917 4.844521 2.749940 18 H 4.843694 1.804255 4.766105 2.486595 1.106329 19 H 4.546799 2.314402 5.967947 4.925626 2.723476 11 12 13 14 15 11 C 0.000000 12 H 2.761842 0.000000 13 H 4.658910 2.482573 0.000000 14 H 1.100369 2.458888 4.748967 0.000000 15 O 2.641293 4.805316 5.792258 3.631315 0.000000 16 O 2.681717 3.803746 5.080111 2.914249 2.738942 17 S 1.870085 4.018659 5.520108 2.475131 1.677780 18 H 3.852255 5.548366 5.909263 4.948003 2.010770 19 H 1.101976 3.596401 5.470716 1.766109 2.831316 16 17 18 19 16 O 0.000000 17 S 1.454005 0.000000 18 H 4.491190 3.591091 0.000000 19 H 3.588087 2.451513 3.804816 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): 1.7922156 0.8589592 0.7095881 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 346.2462153940 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 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) = -0.691004447771E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9980 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=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 6 -0.001538736 0.000376556 0.002083355 2 6 0.000128942 -0.000456049 -0.000254757 3 6 0.001592720 -0.001727136 -0.003421175 4 6 0.001232529 -0.001902950 -0.003558266 5 6 -0.000290986 -0.000839903 -0.000633716 6 6 -0.001878046 0.000348271 0.001989722 7 1 -0.000172557 0.000156380 -0.000272123 8 1 -0.000230679 0.000104301 0.000364027 9 1 -0.000014723 -0.000015986 0.000057989 10 6 0.000275483 -0.000082661 -0.003263158 11 6 0.000387705 -0.002606933 -0.001271905 12 1 -0.000082568 -0.000055677 -0.000003127 13 1 -0.000291077 0.000114129 0.000364783 14 1 -0.000030828 -0.000309479 -0.000341950 15 8 0.002161581 0.001320408 -0.001069660 16 8 -0.004348249 0.005738801 0.000237406 17 16 0.003414260 0.000422201 0.009252055 18 1 -0.000057234 -0.000092746 -0.000386003 19 1 -0.000257536 -0.000491526 0.000126502 ------------------------------------------------------------------- Cartesian Forces: Max 0.009252055 RMS 0.002001844 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856777 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04191 # 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 6 0 -2.839048 0.148522 -0.700888 2 6 0 -1.940179 1.185736 -0.447204 3 6 0 -0.767215 0.922740 0.269571 4 6 0 -0.519364 -0.367122 0.783975 5 6 0 -1.460977 -1.386700 0.581256 6 6 0 -2.597021 -1.132873 -0.188217 7 1 0 0.673043 2.155445 1.354112 8 1 0 -3.723415 0.331070 -1.308535 9 1 0 -2.128719 2.182827 -0.841756 10 6 0 0.367461 1.894844 0.323462 11 6 0 0.834786 -0.643242 1.321423 12 1 0 -1.280561 -2.383615 0.978419 13 1 0 -3.296098 -1.940900 -0.401950 14 1 0 0.968673 -1.680812 1.664568 15 8 0 1.513976 1.310476 -0.334710 16 8 0 1.696474 -1.293806 -1.120743 17 16 0 1.978163 -0.288861 -0.107197 18 1 0 0.193921 2.824192 -0.251624 19 1 0 1.113525 0.006078 2.167098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.415304 1.399564 0.000000 4 C 2.802077 2.438418 1.410597 0.000000 5 C 2.428968 2.811547 2.431454 1.402594 0.000000 6 C 1.401208 2.423729 2.789858 2.418303 1.395390 7 H 4.537130 3.318736 2.184064 2.847848 4.206916 8 H 1.088423 2.156913 3.402883 3.889988 3.411843 9 H 2.159354 1.088765 2.162536 3.425677 3.900304 10 C 3.792180 2.534159 1.495119 2.472857 3.765392 11 C 4.267750 3.764789 2.474894 1.482841 2.524105 12 H 3.414773 3.899713 3.420230 2.164134 1.088176 13 H 2.159617 3.408287 3.878998 3.404915 2.154414 14 H 4.841548 4.597619 3.426048 2.171516 2.676428 15 O 4.520292 3.458237 2.391512 2.863610 4.118750 16 O 4.777818 4.452755 3.593858 3.065393 3.588165 17 S 4.873324 4.200410 3.024406 2.652914 3.675174 18 H 4.069392 2.697624 2.193387 3.430120 4.600434 19 H 4.885537 4.189425 2.824546 2.172243 3.329082 6 7 8 9 10 6 C 0.000000 7 H 4.887242 0.000000 8 H 2.160325 5.454070 0.000000 9 H 3.411787 3.559840 2.487960 0.000000 10 C 4.268143 1.106135 4.673764 2.769761 0.000000 11 C 3.781012 2.803548 5.351931 4.631239 2.766984 12 H 2.158347 4.955884 4.308968 4.988467 4.631432 13 H 1.089632 5.968072 2.483213 4.308287 5.353580 14 H 4.055518 3.860136 5.907851 5.550064 3.865921 15 O 4.784528 2.067187 5.416441 3.779857 1.445398 16 O 4.396545 4.366882 5.661333 5.176574 3.744262 17 S 4.653088 3.132634 5.859651 4.849257 2.747435 18 H 4.842700 1.804209 4.762168 2.480778 1.106584 19 H 4.540140 2.339818 5.965035 4.929867 2.742817 11 12 13 14 15 11 C 0.000000 12 H 2.760660 0.000000 13 H 4.660272 2.482701 0.000000 14 H 1.101011 2.454341 4.746200 0.000000 15 O 2.649734 4.814567 5.806270 3.638993 0.000000 16 O 2.670191 3.802224 5.085388 2.904725 2.726433 17 S 1.863828 4.023163 5.534793 2.468958 1.680806 18 H 3.861125 5.550528 5.908379 4.956521 2.010170 19 H 1.102034 3.585421 5.462189 1.766102 2.849712 16 17 18 19 16 O 0.000000 17 S 1.454833 0.000000 18 H 4.468886 3.591027 0.000000 19 H 3.583215 2.450920 3.825919 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): 1.7998678 0.8584704 0.7087708 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 346.3110288606 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 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) = -0.700200582116E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9980 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=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 6 -0.001662195 0.000317980 0.001992758 2 6 0.000046808 -0.000575596 -0.000441114 3 6 0.001236212 -0.001504410 -0.002952372 4 6 0.000759055 -0.001561023 -0.002740908 5 6 -0.000392114 -0.000750800 -0.000733414 6 6 -0.001911891 0.000250934 0.001835543 7 1 -0.000151471 0.000126600 -0.000255030 8 1 -0.000233218 0.000097545 0.000358914 9 1 0.000000297 -0.000037859 -0.000005197 10 6 0.000342939 -0.000331565 -0.002970462 11 6 -0.000062670 -0.002049315 -0.000591109 12 1 -0.000058932 -0.000061921 -0.000051796 13 1 -0.000273003 0.000100112 0.000337459 14 1 -0.000050454 -0.000232636 -0.000239698 15 8 0.002496116 0.000792492 -0.000480760 16 8 -0.003458511 0.005364592 -0.000131015 17 16 0.003635566 0.000556732 0.007321593 18 1 -0.000016629 -0.000117810 -0.000369871 19 1 -0.000245906 -0.000384051 0.000116479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007321593 RMS 0.001718410 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225885 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30720 # 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 6 0 -2.845593 0.149601 -0.693373 2 6 0 -1.940101 1.183483 -0.449171 3 6 0 -0.762906 0.917247 0.258923 4 6 0 -0.517069 -0.372582 0.774552 5 6 0 -1.462578 -1.389470 0.578513 6 6 0 -2.604404 -1.131970 -0.181424 7 1 0 0.666509 2.161120 1.343708 8 1 0 -3.734881 0.335406 -1.292827 9 1 0 -2.128480 2.180855 -0.843128 10 6 0 0.368769 1.893253 0.312501 11 6 0 0.834092 -0.650202 1.319569 12 1 0 -1.282956 -2.386575 0.975520 13 1 0 -3.308929 -1.937254 -0.387390 14 1 0 0.966292 -1.690785 1.655577 15 8 0 1.521479 1.312284 -0.335306 16 8 0 1.687656 -1.279036 -1.121753 17 16 0 1.983355 -0.288045 -0.097534 18 1 0 0.193521 2.818917 -0.268436 19 1 0 1.103465 -0.007939 2.173557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395874 0.000000 3 C 2.415313 1.399310 0.000000 4 C 2.801697 2.438003 1.410663 0.000000 5 C 2.428820 2.811450 2.431588 1.402312 0.000000 6 C 1.400960 2.423698 2.790038 2.418166 1.395556 7 H 4.531090 3.311285 2.183393 2.853847 4.210134 8 H 1.088439 2.156902 3.402808 3.889681 3.411813 9 H 2.159322 1.088778 2.162409 3.425431 3.900219 10 C 3.792655 2.532745 1.495375 2.476330 3.768403 11 C 4.269861 3.766562 2.476342 1.483156 2.523960 12 H 3.414561 3.899603 3.420410 2.164056 1.088162 13 H 2.159461 3.408300 3.879193 3.404819 2.154542 14 H 4.840977 4.597663 3.426748 2.171226 2.673998 15 O 4.533362 3.465847 2.393236 2.868142 4.127849 16 O 4.772302 4.435875 3.568639 3.046053 3.581490 17 S 4.885213 4.205063 3.020222 2.649491 3.680303 18 H 4.067190 2.694374 2.192991 3.431972 4.601142 19 H 4.882538 4.190643 2.829334 2.171707 3.322254 6 7 8 9 10 6 C 0.000000 7 H 4.885626 0.000000 8 H 2.160183 5.445804 0.000000 9 H 3.411622 3.548888 2.487656 0.000000 10 C 4.270327 1.106250 4.673746 2.766667 0.000000 11 C 3.782636 2.816416 5.354582 4.633463 2.774865 12 H 2.158420 4.961604 4.308888 4.988367 4.635161 13 H 1.089615 5.966363 2.483191 4.308129 5.356127 14 H 4.054221 3.876120 5.907585 5.550742 3.873786 15 O 4.798017 2.066539 5.431432 3.786093 1.444271 16 O 4.396319 4.353839 5.660353 5.158621 3.722898 17 S 4.665488 3.132039 5.875001 4.853717 2.744645 18 H 4.842052 1.804279 4.759154 2.475699 1.106821 19 H 4.534057 2.363133 5.961820 4.933222 2.760043 11 12 13 14 15 11 C 0.000000 12 H 2.759575 0.000000 13 H 4.662064 2.482736 0.000000 14 H 1.101450 2.450656 4.744679 0.000000 15 O 2.657530 4.823347 5.821946 3.645583 0.000000 16 O 2.661589 3.801280 5.092976 2.898873 2.713126 17 S 1.860146 4.027911 5.550872 2.464852 1.682533 18 H 3.868705 5.551987 5.907832 4.963509 2.009450 19 H 1.101980 3.576061 5.454350 1.766096 2.865679 16 17 18 19 16 O 0.000000 17 S 1.455516 0.000000 18 H 4.444526 3.589698 0.000000 19 H 3.579949 2.451637 3.844794 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): 1.8079203 0.8572892 0.7076911 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 346.3494486633 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 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) = -0.708244679233E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 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=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 6 -0.001686520 0.000280976 0.001888440 2 6 -0.000014894 -0.000631679 -0.000557030 3 6 0.000965646 -0.001328327 -0.002596198 4 6 0.000448475 -0.001303048 -0.002177695 5 6 -0.000466915 -0.000654377 -0.000701971 6 6 -0.001865955 0.000199288 0.001704726 7 1 -0.000145652 0.000109080 -0.000238479 8 1 -0.000224243 0.000090785 0.000345921 9 1 0.000009738 -0.000051459 -0.000047906 10 6 0.000343456 -0.000454545 -0.002690570 11 6 -0.000240032 -0.001556862 -0.000346149 12 1 -0.000048037 -0.000060797 -0.000071450 13 1 -0.000249696 0.000087685 0.000308760 14 1 -0.000049658 -0.000170817 -0.000167120 15 8 0.002621394 0.000505889 0.000064510 16 8 -0.002611192 0.004925918 -0.000419845 17 16 0.003425548 0.000428836 0.005962599 18 1 0.000007153 -0.000131649 -0.000349288 19 1 -0.000218618 -0.000284897 0.000088746 ------------------------------------------------------------------- Cartesian Forces: Max 0.005962599 RMS 0.001496526 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004555356 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57266 # 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 6 0 -2.852941 0.150666 -0.685368 2 6 0 -1.940237 1.180826 -0.451775 3 6 0 -0.759063 0.911748 0.248225 4 6 0 -0.515556 -0.377768 0.765900 5 6 0 -1.464642 -1.392177 0.575727 6 6 0 -2.612441 -1.131118 -0.174238 7 1 0 0.659194 2.166955 1.333019 8 1 0 -3.747394 0.339921 -1.276009 9 1 0 -2.127856 2.178112 -0.846382 10 6 0 0.370117 1.891141 0.301279 11 6 0 0.832819 -0.656177 1.318141 12 1 0 -1.285288 -2.389690 0.971820 13 1 0 -3.322266 -1.933697 -0.372298 14 1 0 0.963770 -1.699046 1.648527 15 8 0 1.530149 1.313639 -0.334308 16 8 0 1.680310 -1.263836 -1.123733 17 16 0 1.988739 -0.287419 -0.088543 18 1 0 0.193908 2.812614 -0.286420 19 1 0 1.093404 -0.019492 2.178941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396003 0.000000 3 C 2.415609 1.399133 0.000000 4 C 2.801569 2.437552 1.410721 0.000000 5 C 2.428601 2.811103 2.431701 1.402126 0.000000 6 C 1.400737 2.423627 2.790481 2.418330 1.395723 7 H 4.524865 3.303783 2.182607 2.859593 4.213264 8 H 1.088449 2.156920 3.402999 3.889633 3.411752 9 H 2.159215 1.088804 2.162275 3.425125 3.899899 10 C 3.793525 2.531674 1.495685 2.479564 3.771186 11 C 4.271986 3.767893 2.477337 1.483441 2.524123 12 H 3.414267 3.899252 3.420526 2.163960 1.088159 13 H 2.159363 3.408310 3.879641 3.405001 2.154707 14 H 4.841051 4.597628 3.427133 2.170993 2.672499 15 O 4.548321 3.474912 2.396112 2.873364 4.137436 16 O 4.768998 4.419984 3.544852 3.029465 3.577060 17 S 4.897958 4.210051 3.016924 2.647590 3.686134 18 H 4.065515 2.691588 2.192553 3.433548 4.601560 19 H 4.879227 4.190990 2.833108 2.171128 3.316347 6 7 8 9 10 6 C 0.000000 7 H 4.883923 0.000000 8 H 2.160087 5.437196 0.000000 9 H 3.411392 3.538017 2.487253 0.000000 10 C 4.272683 1.106402 4.674187 2.763937 0.000000 11 C 3.784518 2.828505 5.357255 4.635078 2.781534 12 H 2.158423 4.967343 4.308768 4.988045 4.638482 13 H 1.089593 5.964518 2.483298 4.307939 5.358805 14 H 4.053923 3.890793 5.908076 5.551132 3.880328 15 O 4.812848 2.065596 5.448613 3.793485 1.443313 16 O 4.398507 4.341501 5.661731 5.140627 3.701506 17 S 4.678678 3.132487 5.891253 4.857933 2.741901 18 H 4.841611 1.804425 4.756822 2.471181 1.107046 19 H 4.528404 2.384254 5.958119 4.935438 2.774757 11 12 13 14 15 11 C 0.000000 12 H 2.758874 0.000000 13 H 4.664158 2.482712 0.000000 14 H 1.101761 2.448098 4.744354 0.000000 15 O 2.664025 4.831905 5.838884 3.650847 0.000000 16 O 2.655229 3.801797 5.102855 2.896249 2.699836 17 S 1.857658 4.032762 5.567542 2.461841 1.683476 18 H 3.874962 5.552942 5.907480 4.969082 2.008671 19 H 1.101930 3.568355 5.447122 1.766082 2.878263 16 17 18 19 16 O 0.000000 17 S 1.456070 0.000000 18 H 4.419041 3.587587 0.000000 19 H 3.577779 2.452527 3.861077 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): 1.8162544 0.8555835 0.7063876 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 346.3672363560 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 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) = -0.715351932989E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 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=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-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 6 -0.001632964 0.000251926 0.001763896 2 6 -0.000069153 -0.000638834 -0.000620880 3 6 0.000759276 -0.001173892 -0.002322752 4 6 0.000252023 -0.001098838 -0.001801801 5 6 -0.000513907 -0.000555604 -0.000599322 6 6 -0.001769308 0.000174395 0.001602332 7 1 -0.000147689 0.000099893 -0.000224166 8 1 -0.000207652 0.000082585 0.000326495 9 1 0.000012295 -0.000058551 -0.000072563 10 6 0.000297997 -0.000482537 -0.002426792 11 6 -0.000308281 -0.001180661 -0.000273846 12 1 -0.000044507 -0.000054073 -0.000070215 13 1 -0.000225814 0.000078353 0.000284812 14 1 -0.000045314 -0.000125475 -0.000115184 15 8 0.002600409 0.000363674 0.000544497 16 8 -0.001852837 0.004445630 -0.000635528 17 16 0.003064276 0.000215215 0.004907914 18 1 0.000020679 -0.000137666 -0.000326847 19 1 -0.000189530 -0.000205539 0.000059952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907914 RMS 0.001310496 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005021856 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.83819 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860829 0.151709 -0.677021 2 6 0 -1.940615 1.177904 -0.454914 3 6 0 -0.755639 0.906286 0.237385 4 6 0 -0.514619 -0.382687 0.757702 5 6 0 -1.467138 -1.394739 0.573189 6 6 0 -2.620944 -1.130249 -0.166597 7 1 0 0.650765 2.173248 1.322135 8 1 0 -3.760548 0.344476 -1.258465 9 1 0 -2.127116 2.174814 -0.851083 10 6 0 0.371320 1.888779 0.289898 11 6 0 0.831187 -0.661334 1.316731 12 1 0 -1.287808 -2.392712 0.968129 13 1 0 -3.335945 -1.930154 -0.356568 14 1 0 0.961163 -1.705847 1.643033 15 8 0 1.539673 1.314776 -0.331565 16 8 0 1.674642 -1.248534 -1.126628 17 16 0 1.994095 -0.287106 -0.080187 18 1 0 0.194830 2.805535 -0.305446 19 1 0 1.083562 -0.028822 2.183030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396138 0.000000 3 C 2.416061 1.399007 0.000000 4 C 2.801555 2.437077 1.410770 0.000000 5 C 2.428354 2.810635 2.431813 1.401994 0.000000 6 C 1.400533 2.423539 2.791064 2.418632 1.395889 7 H 4.518244 3.296037 2.181707 2.865223 4.216274 8 H 1.088453 2.156955 3.403333 3.889698 3.411679 9 H 2.159071 1.088836 2.162146 3.424784 3.899466 10 C 3.794619 2.530836 1.496023 2.482596 3.773814 11 C 4.274000 3.768873 2.477991 1.483696 2.524488 12 H 3.413941 3.898783 3.420612 2.163863 1.088158 13 H 2.159301 3.408320 3.880226 3.405309 2.154891 14 H 4.841569 4.597577 3.427317 2.170829 2.671704 15 O 4.564700 3.485162 2.399797 2.878889 4.147405 16 O 4.767948 4.405551 3.522789 3.015502 3.575128 17 S 4.911116 4.215283 3.014312 2.646665 3.692409 18 H 4.064223 2.689172 2.192077 3.434874 4.601787 19 H 4.875520 4.190534 2.835951 2.170475 3.311101 6 7 8 9 10 6 C 0.000000 7 H 4.881955 0.000000 8 H 2.160020 5.428037 0.000000 9 H 3.411133 3.526967 2.486805 0.000000 10 C 4.275109 1.106582 4.674894 2.761492 0.000000 11 C 3.786470 2.840322 5.359787 4.636239 2.787282 12 H 2.158395 4.973065 4.308638 4.987612 4.641538 13 H 1.089571 5.962366 2.483475 4.307735 5.361528 14 H 4.054327 3.904702 5.909067 5.551362 3.885901 15 O 4.828674 2.064426 5.467447 3.801961 1.442479 16 O 4.403147 4.330514 5.665364 5.123339 3.680751 17 S 4.692221 3.134387 5.907889 4.862069 2.739496 18 H 4.841307 1.804628 4.755005 2.467176 1.107260 19 H 4.522969 2.403656 5.953876 4.936629 2.787190 11 12 13 14 15 11 C 0.000000 12 H 2.758503 0.000000 13 H 4.666351 2.482669 0.000000 14 H 1.101987 2.446457 4.744877 0.000000 15 O 2.669053 4.840385 5.856778 3.654844 0.000000 16 O 2.650703 3.804374 5.115035 2.896414 2.687173 17 S 1.855742 4.037750 5.584382 2.459525 1.683959 18 H 3.880153 5.553556 5.907261 4.973571 2.007897 19 H 1.101924 3.561932 5.440281 1.766067 2.887296 16 17 18 19 16 O 0.000000 17 S 1.456514 0.000000 18 H 4.393138 3.585043 0.000000 19 H 3.576438 2.453147 3.875040 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): 1.8246940 0.8534754 0.7048864 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 346.3665944078 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 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) = -0.721666975235E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 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=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-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 6 -0.001530156 0.000224673 0.001621324 2 6 -0.000117310 -0.000616253 -0.000648468 3 6 0.000598933 -0.001033048 -0.002101163 4 6 0.000128159 -0.000929144 -0.001541261 5 6 -0.000540453 -0.000456631 -0.000466142 6 6 -0.001648522 0.000163982 0.001520460 7 1 -0.000152286 0.000094979 -0.000212995 8 1 -0.000186962 0.000073298 0.000301931 9 1 0.000010135 -0.000061077 -0.000084593 10 6 0.000232388 -0.000455672 -0.002183597 11 6 -0.000331305 -0.000915760 -0.000270644 12 1 -0.000044432 -0.000044542 -0.000057239 13 1 -0.000202987 0.000071917 0.000265826 14 1 -0.000041970 -0.000094009 -0.000080485 15 8 0.002486674 0.000297669 0.000948959 16 8 -0.001203426 0.003951796 -0.000780060 17 16 0.002677341 0.000015307 0.004036558 18 1 0.000028916 -0.000139410 -0.000303916 19 1 -0.000162736 -0.000148074 0.000035505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036558 RMS 0.001151568 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005774663 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10374 # 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 6 0 -2.869035 0.152713 -0.668494 2 6 0 -1.941254 1.174818 -0.458505 3 6 0 -0.752597 0.900910 0.226368 4 6 0 -0.514109 -0.387330 0.749757 5 6 0 -1.470045 -1.397077 0.571107 6 6 0 -2.629779 -1.129314 -0.158451 7 1 0 0.641053 2.180199 1.311081 8 1 0 -3.773987 0.348940 -1.240586 9 1 0 -2.126474 2.171131 -0.856867 10 6 0 0.372254 1.886359 0.278426 11 6 0 0.829312 -0.665908 1.315107 12 1 0 -1.290680 -2.395439 0.965043 13 1 0 -3.349873 -1.926556 -0.340077 14 1 0 0.958423 -1.711571 1.638611 15 8 0 1.549791 1.315842 -0.327011 16 8 0 1.670743 -1.233411 -1.130328 17 16 0 1.999315 -0.287121 -0.072485 18 1 0 0.196140 2.797855 -0.325424 19 1 0 1.074066 -0.036422 2.185846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.416586 1.398922 0.000000 4 C 2.801564 2.436585 1.410807 0.000000 5 C 2.428093 2.810122 2.431938 1.401898 0.000000 6 C 1.400351 2.423453 2.791722 2.418975 1.396043 7 H 4.511113 3.287939 2.180698 2.870835 4.219147 8 H 1.088453 2.156996 3.403736 3.889777 3.411592 9 H 2.158909 1.088870 2.162035 3.424424 3.898989 10 C 3.795806 2.530154 1.496365 2.485449 3.776331 11 C 4.275814 3.769617 2.478449 1.483916 2.524913 12 H 3.413610 3.898265 3.420686 2.163773 1.088156 13 H 2.159264 3.408335 3.880884 3.405658 2.155077 14 H 4.842286 4.597529 3.427401 2.170720 2.671316 15 O 4.582085 3.496366 2.404035 2.884425 4.157638 16 O 4.769090 4.392885 3.502646 3.004023 3.575782 17 S 4.924380 4.220706 3.012267 2.646398 3.699009 18 H 4.063222 2.687083 2.191569 3.435967 4.601890 19 H 4.871455 4.189493 2.838105 2.169743 3.306245 6 7 8 9 10 6 C 0.000000 7 H 4.879626 0.000000 8 H 2.159969 5.418219 0.000000 9 H 3.410870 3.515578 2.486346 0.000000 10 C 4.277540 1.106784 4.675721 2.759280 0.000000 11 C 3.788328 2.852329 5.362075 4.637125 2.792432 12 H 2.158355 4.978735 4.308507 4.987130 4.644415 13 H 1.089549 5.959803 2.483681 4.307529 5.364242 14 H 4.055077 3.918402 5.910261 5.551520 3.890861 15 O 4.845204 2.063071 5.487452 3.811455 1.441747 16 O 4.410201 4.321282 5.671074 5.107303 3.661096 17 S 4.705867 3.137961 5.924529 4.866250 2.737605 18 H 4.841111 1.804881 4.753589 2.463687 1.107464 19 H 4.517588 2.422008 5.949164 4.937089 2.797834 11 12 13 14 15 11 C 0.000000 12 H 2.758295 0.000000 13 H 4.668453 2.482633 0.000000 14 H 1.102151 2.445370 4.745824 0.000000 15 O 2.672634 4.848844 5.875374 3.657679 0.000000 16 O 2.647682 3.809319 5.129477 2.898803 2.675564 17 S 1.854130 4.042961 5.601175 2.457715 1.684146 18 H 3.884572 5.553939 5.907154 4.977291 2.007170 19 H 1.101972 3.556310 5.433610 1.766058 2.892988 16 17 18 19 16 O 0.000000 17 S 1.456865 0.000000 18 H 4.367314 3.582247 0.000000 19 H 3.575726 2.453364 3.887204 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): 1.8330848 0.8510541 0.7032086 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 346.3486673046 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 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) = -0.727303538929E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 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=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 6 -0.001402221 0.000198407 0.001467506 2 6 -0.000156367 -0.000579241 -0.000652229 3 6 0.000472275 -0.000905181 -0.001908144 4 6 0.000047975 -0.000785517 -0.001346029 5 6 -0.000554146 -0.000360995 -0.000326495 6 6 -0.001520932 0.000161543 0.001449225 7 1 -0.000156124 0.000091544 -0.000205086 8 1 -0.000165004 0.000063837 0.000273877 9 1 0.000005998 -0.000060774 -0.000088987 10 6 0.000164832 -0.000404060 -0.001963090 11 6 -0.000332155 -0.000739538 -0.000297137 12 1 -0.000045721 -0.000034233 -0.000039320 13 1 -0.000181725 0.000067669 0.000250066 14 1 -0.000039782 -0.000073239 -0.000060056 15 8 0.002317769 0.000269809 0.001271046 16 8 -0.000668012 0.003469022 -0.000860401 17 16 0.002317664 -0.000129959 0.003299758 18 1 0.000034513 -0.000139316 -0.000280942 19 1 -0.000138837 -0.000109779 0.000016440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469022 RMS 0.001015923 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006835854 at pt 72 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.36930 # 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 6 0 -2.877383 0.153666 -0.659948 2 6 0 -1.942150 1.171637 -0.462478 3 6 0 -0.749913 0.895659 0.215209 4 6 0 -0.513931 -0.391689 0.741977 5 6 0 -1.473352 -1.399125 0.569626 6 6 0 -2.638851 -1.128275 -0.149789 7 1 0 0.630040 2.187909 1.299851 8 1 0 -3.787412 0.353221 -1.222754 9 1 0 -2.126040 2.167175 -0.863474 10 6 0 0.372854 1.884000 0.266919 11 6 0 0.827268 -0.670136 1.313116 12 1 0 -1.294013 -2.397730 0.962952 13 1 0 -3.363977 -1.922843 -0.322772 14 1 0 0.955512 -1.716615 1.634727 15 8 0 1.560269 1.316924 -0.320669 16 8 0 1.668612 -1.218693 -1.134688 17 16 0 2.004355 -0.287408 -0.065467 18 1 0 0.197754 2.789682 -0.346255 19 1 0 1.065013 -0.042872 2.187511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396395 0.000000 3 C 2.417143 1.398876 0.000000 4 C 2.801555 2.436085 1.410829 0.000000 5 C 2.427821 2.809596 2.432079 1.401828 0.000000 6 C 1.400190 2.423378 2.792421 2.419316 1.396175 7 H 4.503441 3.279448 2.179594 2.876495 4.221884 8 H 1.088451 2.157038 3.404170 3.889824 3.411483 9 H 2.158740 1.088903 2.161952 3.424055 3.898496 10 C 3.796996 2.529570 1.496695 2.488138 3.778759 11 C 4.277391 3.770218 2.478833 1.484099 2.525284 12 H 3.413281 3.897732 3.420757 2.163691 1.088154 13 H 2.159248 3.408360 3.881586 3.406007 2.155253 14 H 4.842992 4.597468 3.427460 2.170644 2.671072 15 O 4.600113 3.508299 2.408645 2.889789 4.168022 16 O 4.772297 4.382140 3.484533 2.994879 3.578992 17 S 4.937542 4.226268 3.010717 2.646622 3.705902 18 H 4.062444 2.685287 2.191036 3.436840 4.601906 19 H 4.867149 4.188139 2.839854 2.168942 3.301556 6 7 8 9 10 6 C 0.000000 7 H 4.876903 0.000000 8 H 2.159925 5.407726 0.000000 9 H 3.410617 3.503767 2.485893 0.000000 10 C 4.279931 1.107002 4.676561 2.757254 0.000000 11 C 3.789982 2.864873 5.364063 4.637877 2.797254 12 H 2.158309 4.984332 4.308374 4.986628 4.647162 13 H 1.089527 5.956792 2.483895 4.307330 5.366907 14 H 4.055871 3.932350 5.911408 5.551648 3.895486 15 O 4.862181 2.061560 5.508191 3.821837 1.441108 16 O 4.419552 4.313995 5.678633 5.092842 3.642828 17 S 4.719484 3.143252 5.940900 4.870519 2.736291 18 H 4.841003 1.805178 4.752487 2.460701 1.107656 19 H 4.512170 2.439985 5.944142 4.937169 2.807239 11 12 13 14 15 11 C 0.000000 12 H 2.758085 0.000000 13 H 4.670326 2.482611 0.000000 14 H 1.102270 2.444497 4.746822 0.000000 15 O 2.674873 4.857290 5.894429 3.659461 0.000000 16 O 2.645849 3.816722 5.146065 2.902773 2.665280 17 S 1.852701 4.048498 5.617815 2.456290 1.684108 18 H 3.888462 5.554155 5.907146 4.980481 2.006519 19 H 1.102066 3.551043 5.426948 1.766062 2.895737 16 17 18 19 16 O 0.000000 17 S 1.457137 0.000000 18 H 4.341903 3.579264 0.000000 19 H 3.575457 2.453176 3.898137 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): 1.8413126 0.8483881 0.7013756 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 346.3145255978 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732356847327E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 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=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 6 -0.001265389 0.000174483 0.001310349 2 6 -0.000183435 -0.000537268 -0.000640919 3 6 0.000371844 -0.000791970 -0.001730472 4 6 -0.000006148 -0.000665006 -0.001187338 5 6 -0.000560062 -0.000272760 -0.000194030 6 6 -0.001396074 0.000163731 0.001381138 7 1 -0.000157459 0.000087979 -0.000199917 8 1 -0.000143689 0.000055040 0.000244141 9 1 0.000001899 -0.000058942 -0.000089151 10 6 0.000105442 -0.000346193 -0.001765118 11 6 -0.000320210 -0.000627823 -0.000334677 12 1 -0.000047408 -0.000024341 -0.000020643 13 1 -0.000162222 0.000064982 0.000235852 14 1 -0.000038006 -0.000060320 -0.000050357 15 8 0.002117555 0.000260055 0.001507642 16 8 -0.000242276 0.003016641 -0.000888716 17 16 0.002004740 -0.000213423 0.002677739 18 1 0.000038629 -0.000138642 -0.000257990 19 1 -0.000117729 -0.000086222 0.000002467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016641 RMS 0.000900674 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008186573 at pt 72 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63488 # 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 6 0 -2.885732 0.154567 -0.651527 2 6 0 -1.943268 1.168400 -0.466775 3 6 0 -0.747560 0.890549 0.203983 4 6 0 -0.514026 -0.395773 0.734345 5 6 0 -1.477060 -1.400842 0.568835 6 6 0 -2.648092 -1.127097 -0.140632 7 1 0 0.617826 2.196387 1.288418 8 1 0 -3.800586 0.357273 -1.205302 9 1 0 -2.125825 2.163021 -0.870732 10 6 0 0.373098 1.881760 0.255424 11 6 0 0.825119 -0.674228 1.310661 12 1 0 -1.297884 -2.399505 0.962083 13 1 0 -3.378199 -1.918966 -0.304678 14 1 0 0.952429 -1.721340 1.630881 15 8 0 1.570897 1.318066 -0.312661 16 8 0 1.668172 -1.204538 -1.139551 17 16 0 2.009210 -0.287881 -0.059139 18 1 0 0.199614 2.781082 -0.367816 19 1 0 1.056477 -0.048726 2.188193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.417715 1.398870 0.000000 4 C 2.801518 2.435582 1.410831 0.000000 5 C 2.427537 2.809064 2.432233 1.401782 0.000000 6 C 1.400053 2.423314 2.793148 2.419640 1.396279 7 H 4.495256 3.270575 2.178415 2.882252 4.224500 8 H 1.088446 2.157077 3.404620 3.889831 3.411349 9 H 2.158564 1.088935 2.161900 3.423682 3.897995 10 C 3.798122 2.529033 1.497004 2.490685 3.781109 11 C 4.278726 3.770746 2.479229 1.484246 2.525530 12 H 3.412958 3.897192 3.420823 2.163618 1.088153 13 H 2.159251 3.408391 3.882315 3.406343 2.155413 14 H 4.843541 4.597371 3.427530 2.170574 2.670782 15 O 4.618452 3.520725 2.413490 2.894887 4.178461 16 O 4.777382 4.373324 3.468463 2.987905 3.584635 17 S 4.950468 4.231903 3.009603 2.647258 3.713100 18 H 4.061826 2.683743 2.190482 3.437507 4.601852 19 H 4.862751 4.186732 2.841456 2.168086 3.296870 6 7 8 9 10 6 C 0.000000 7 H 4.873802 0.000000 8 H 2.159888 5.396605 0.000000 9 H 3.410379 3.491512 2.485456 0.000000 10 C 4.282250 1.107229 4.677331 2.755350 0.000000 11 C 3.791376 2.878175 5.365744 4.638591 2.801949 12 H 2.158255 4.989856 4.308236 4.986115 4.649815 13 H 1.089507 5.953343 2.484109 4.307143 5.369494 14 H 4.056492 3.946876 5.912336 5.551754 3.899979 15 O 4.879373 2.059914 5.529264 3.832903 1.440553 16 O 4.431024 4.308660 5.687785 5.080072 3.626073 17 S 4.733010 3.150150 5.956815 4.874845 2.735535 18 H 4.840961 1.805513 4.751614 2.458168 1.107838 19 H 4.506677 2.458159 5.938999 4.937195 2.815915 11 12 13 14 15 11 C 0.000000 12 H 2.757759 0.000000 13 H 4.671891 2.482601 0.000000 14 H 1.102358 2.443585 4.747607 0.000000 15 O 2.675929 4.865719 5.913712 3.660307 0.000000 16 O 2.644902 3.826527 5.164618 2.907691 2.656453 17 S 1.851401 4.054469 5.634261 2.455149 1.683882 18 H 3.892005 5.554243 5.907215 4.983305 2.005960 19 H 1.102199 3.545776 5.420198 1.766086 2.896035 16 17 18 19 16 O 0.000000 17 S 1.457346 0.000000 18 H 4.317106 3.576095 0.000000 19 H 3.575466 2.452630 3.908351 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): 1.8493020 0.8455331 0.6994109 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 346.2655110168 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736906844278E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 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=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-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 6 -0.001129390 0.000154185 0.001156775 2 6 -0.000197404 -0.000495279 -0.000620134 3 6 0.000292942 -0.000694446 -0.001562675 4 6 -0.000044129 -0.000566285 -0.001050480 5 6 -0.000560379 -0.000195040 -0.000076139 6 6 -0.001278311 0.000168851 0.001311879 7 1 -0.000155633 0.000083487 -0.000196578 8 1 -0.000124042 0.000047414 0.000214395 9 1 -0.000001109 -0.000056385 -0.000087060 10 6 0.000058454 -0.000292050 -0.001588144 11 6 -0.000300553 -0.000559998 -0.000372146 12 1 -0.000049033 -0.000015454 -0.000003512 13 1 -0.000144538 0.000063376 0.000222123 14 1 -0.000036060 -0.000052857 -0.000047683 15 8 0.001901338 0.000257157 0.001660587 16 8 0.000084187 0.002608283 -0.000879020 17 16 0.001741249 -0.000244175 0.002160036 18 1 0.000041716 -0.000137807 -0.000235092 19 1 -0.000099303 -0.000072978 -0.000007134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608283 RMS 0.000802790 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009798023 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90049 # 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 6 0 -2.893975 0.155427 -0.643344 2 6 0 -1.944550 1.165131 -0.471346 3 6 0 -0.745505 0.885576 0.192786 4 6 0 -0.514351 -0.399611 0.726882 5 6 0 -1.481166 -1.402210 0.568775 6 6 0 -2.657450 -1.125749 -0.131029 7 1 0 0.604589 2.205575 1.276746 8 1 0 -3.813333 0.361091 -1.188492 9 1 0 -2.125772 2.158717 -0.878521 10 6 0 0.373003 1.879652 0.243976 11 6 0 0.822916 -0.678354 1.307699 12 1 0 -1.302343 -2.400735 0.962533 13 1 0 -3.392490 -1.914875 -0.285872 14 1 0 0.949204 -1.726044 1.626669 15 8 0 1.581481 1.319289 -0.303185 16 8 0 1.669295 -1.191022 -1.144777 17 16 0 2.013892 -0.288448 -0.053479 18 1 0 0.201677 2.772096 -0.389961 19 1 0 1.048501 -0.054457 2.188073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396601 0.000000 3 C 2.418296 1.398904 0.000000 4 C 2.801463 2.435085 1.410814 0.000000 5 C 2.427240 2.808526 2.432391 1.401760 0.000000 6 C 1.399937 2.423257 2.793889 2.419950 1.396353 7 H 4.486625 3.261358 2.177182 2.888144 4.227021 8 H 1.088441 2.157111 3.405082 3.889808 3.411191 9 H 2.158382 1.088965 2.161880 3.423308 3.897484 10 C 3.799136 2.528493 1.497287 2.493118 3.783392 11 C 4.279841 3.771247 2.479687 1.484362 2.525622 12 H 3.412638 3.896645 3.420880 2.163553 1.088153 13 H 2.159272 3.408426 3.883062 3.406667 2.155553 14 H 4.843854 4.597214 3.427626 2.170492 2.670338 15 O 4.636807 3.533402 2.418461 2.899684 4.188875 16 O 4.784119 4.366330 3.454358 2.982910 3.592529 17 S 4.963076 4.237542 3.008862 2.648270 3.720631 18 H 4.061308 2.682397 2.189911 3.437988 4.601735 19 H 4.858404 4.185482 2.843112 2.167191 3.292078 6 7 8 9 10 6 C 0.000000 7 H 4.870364 0.000000 8 H 2.159858 5.384938 0.000000 9 H 3.410153 3.478828 2.485036 0.000000 10 C 4.284473 1.107462 4.677970 2.753498 0.000000 11 C 3.792499 2.892347 5.367142 4.639320 2.806657 12 H 2.158190 4.995320 4.308093 4.985591 4.652400 13 H 1.089486 5.949498 2.484321 4.306966 5.371975 14 H 4.056823 3.962176 5.912954 5.551831 3.904471 15 O 4.896568 2.058155 5.550308 3.844395 1.440073 16 O 4.444397 4.305141 5.698261 5.068943 3.610824 17 S 4.746422 3.158447 5.972161 4.879153 2.735262 18 H 4.840956 1.805878 4.750885 2.456002 1.108010 19 H 4.501108 2.476958 5.933911 4.937423 2.824286 11 12 13 14 15 11 C 0.000000 12 H 2.757257 0.000000 13 H 4.673125 2.482597 0.000000 14 H 1.102427 2.442489 4.748029 0.000000 15 O 2.675994 4.874122 5.933001 3.660350 0.000000 16 O 2.644585 3.838593 5.184915 2.913021 2.649084 17 S 1.850205 4.060967 5.650507 2.454209 1.683494 18 H 3.895330 5.554233 5.907332 4.985866 2.005502 19 H 1.102358 3.540260 5.413313 1.766136 2.894411 16 17 18 19 16 O 0.000000 17 S 1.457504 0.000000 18 H 4.293013 3.572713 0.000000 19 H 3.575620 2.451793 3.918262 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): 1.8570127 0.8425361 0.6973410 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 346.2033285702 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.741018981782E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 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=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 6 -0.000999495 0.000138135 0.001011860 2 6 -0.000199405 -0.000455409 -0.000593282 3 6 0.000231911 -0.000612343 -0.001403476 4 6 -0.000071214 -0.000487252 -0.000928506 5 6 -0.000555681 -0.000129391 0.000023474 6 6 -0.001168784 0.000175581 0.001239754 7 1 -0.000150680 0.000077823 -0.000194072 8 1 -0.000106465 0.000041125 0.000185942 9 1 -0.000002723 -0.000053561 -0.000083747 10 6 0.000024603 -0.000246075 -0.001429988 11 6 -0.000276620 -0.000519967 -0.000402672 12 1 -0.000050310 -0.000007819 0.000010974 13 1 -0.000128584 0.000062501 0.000208384 14 1 -0.000033717 -0.000048874 -0.000048920 15 8 0.001679822 0.000254574 0.001736767 16 8 0.000325113 0.002251360 -0.000844323 17 16 0.001521746 -0.000237283 0.001737468 18 1 0.000043952 -0.000136758 -0.000212401 19 1 -0.000083468 -0.000066367 -0.000013236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251360 RMS 0.000719086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011631351 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.16611 # 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 6 0 -2.902035 0.156267 -0.635481 2 6 0 -1.945928 1.161842 -0.476147 3 6 0 -0.743709 0.880718 0.181706 4 6 0 -0.514877 -0.403248 0.719620 5 6 0 -1.485661 -1.403233 0.569450 6 6 0 -2.666887 -1.124206 -0.121040 7 1 0 0.590550 2.215370 1.264799 8 1 0 -3.825534 0.364705 -1.172503 9 1 0 -2.125791 2.154293 -0.886759 10 6 0 0.372604 1.877660 0.232598 11 6 0 0.820700 -0.682643 1.304231 12 1 0 -1.307416 -2.401429 0.964308 13 1 0 -3.406816 -1.910523 -0.266462 14 1 0 0.945887 -1.730951 1.621810 15 8 0 1.591851 1.320586 -0.292493 16 8 0 1.671821 -1.178147 -1.150249 17 16 0 2.018423 -0.289029 -0.048433 18 1 0 0.203912 2.762747 -0.412542 19 1 0 1.041089 -0.060431 2.187332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396677 0.000000 3 C 2.418883 1.398976 0.000000 4 C 2.801406 2.434599 1.410775 0.000000 5 C 2.426935 2.807975 2.432544 1.401764 0.000000 6 C 1.399841 2.423200 2.794637 2.420256 1.396398 7 H 4.477623 3.251851 2.175921 2.894193 4.229474 8 H 1.088435 2.157141 3.405554 3.889772 3.411013 9 H 2.158194 1.088996 2.161888 3.422939 3.896960 10 C 3.800002 2.527906 1.497544 2.495467 3.785615 11 C 4.280772 3.771751 2.480229 1.484452 2.525560 12 H 3.412322 3.896089 3.420924 2.163496 1.088155 13 H 2.159306 3.408458 3.883816 3.406985 2.155674 14 H 4.843909 4.596984 3.427747 2.170385 2.669698 15 O 4.654920 3.546098 2.423466 2.904183 4.199192 16 O 4.792265 4.360972 3.442066 2.979686 3.602460 17 S 4.975321 4.243118 3.008429 2.649634 3.728517 18 H 4.060830 2.681186 2.189326 3.438310 4.601560 19 H 4.854220 4.184536 2.844960 2.166272 3.287115 6 7 8 9 10 6 C 0.000000 7 H 4.866643 0.000000 8 H 2.159836 5.372821 0.000000 9 H 3.409936 3.465752 2.484633 0.000000 10 C 4.286580 1.107695 4.678430 2.751629 0.000000 11 C 3.793368 2.907405 5.368300 4.640092 2.811466 12 H 2.158111 5.000740 4.307944 4.985056 4.654941 13 H 1.089466 5.945308 2.484532 4.306800 5.374329 14 H 4.056822 3.978337 5.913241 5.551868 3.909045 15 O 4.913579 2.056307 5.571013 3.856044 1.439658 16 O 4.459436 4.303204 5.709799 5.059292 3.596969 17 S 4.759719 3.167872 5.986881 4.883351 2.735368 18 H 4.840957 1.806262 4.750219 2.454101 1.108170 19 H 4.495474 2.496663 5.929017 4.938032 2.832677 11 12 13 14 15 11 C 0.000000 12 H 2.756565 0.000000 13 H 4.674041 2.482592 0.000000 14 H 1.102486 2.441152 4.748035 0.000000 15 O 2.675281 4.882488 5.952093 3.659740 0.000000 16 O 2.644693 3.852742 5.206728 2.918370 2.643068 17 S 1.849101 4.068057 5.666569 2.453403 1.682970 18 H 3.898520 5.554147 5.907466 4.988230 2.005148 19 H 1.102536 3.534336 5.406274 1.766214 2.891380 16 17 18 19 16 O 0.000000 17 S 1.457622 0.000000 18 H 4.269616 3.569085 0.000000 19 H 3.575830 2.450732 3.928174 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): 1.8644339 0.8394367 0.6951935 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 346.1299598184 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744745237581E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 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=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 6 -0.000878457 0.000125978 0.000878807 2 6 -0.000191912 -0.000418300 -0.000562304 3 6 0.000185314 -0.000543847 -0.001253346 4 6 -0.000090384 -0.000424972 -0.000818231 5 6 -0.000545662 -0.000075857 0.000103661 6 6 -0.001067064 0.000182792 0.001164489 7 1 -0.000143047 0.000071074 -0.000191571 8 1 -0.000090985 0.000036082 0.000159665 9 1 -0.000003102 -0.000050689 -0.000079717 10 6 0.000002632 -0.000209336 -0.001288309 11 6 -0.000250951 -0.000495924 -0.000422762 12 1 -0.000051023 -0.000001461 0.000022425 13 1 -0.000114160 0.000062049 0.000194481 14 1 -0.000031021 -0.000046820 -0.000051798 15 8 0.001461256 0.000248828 0.001747041 16 8 0.000495214 0.001947345 -0.000794848 17 16 0.001337983 -0.000207989 0.001399212 18 1 0.000045435 -0.000135293 -0.000190167 19 1 -0.000070067 -0.000063661 -0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947345 RMS 0.000646530 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013639293 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43177 # 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 6 0 -2.909860 0.157111 -0.627982 2 6 0 -1.947340 1.158537 -0.481138 3 6 0 -0.742131 0.875947 0.170814 4 6 0 -0.515578 -0.406736 0.712587 5 6 0 -1.490528 -1.403930 0.570830 6 6 0 -2.676375 -1.122448 -0.110728 7 1 0 0.575932 2.225650 1.252540 8 1 0 -3.837126 0.368158 -1.157431 9 1 0 -2.125785 2.149767 -0.895381 10 6 0 0.371952 1.875750 0.221298 11 6 0 0.818501 -0.687188 1.300286 12 1 0 -1.313101 -2.401619 0.967346 13 1 0 -3.421152 -1.905871 -0.246556 14 1 0 0.942525 -1.736215 1.616133 15 8 0 1.601872 1.321937 -0.280848 16 8 0 1.675584 -1.165854 -1.155883 17 16 0 2.022827 -0.289563 -0.043923 18 1 0 0.206293 2.753047 -0.435425 19 1 0 1.034217 -0.066909 2.186134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.419473 1.399081 0.000000 4 C 2.801363 2.434132 1.410716 0.000000 5 C 2.426625 2.807410 2.432683 1.401791 0.000000 6 C 1.399764 2.423136 2.795379 2.420565 1.396420 7 H 4.468329 3.242109 2.174654 2.900414 4.231883 8 H 1.088429 2.157165 3.406036 3.889744 3.410822 9 H 2.157998 1.089026 2.161918 3.422577 3.896421 10 C 3.800696 2.527236 1.497777 2.497762 3.787784 11 C 4.281558 3.772273 2.480860 1.484524 2.525359 12 H 3.412010 3.895520 3.420951 2.163448 1.088158 13 H 2.159352 3.408481 3.884567 3.407304 2.155777 14 H 4.843718 4.596678 3.427885 2.170247 2.668860 15 O 4.672585 3.558612 2.428426 2.908404 4.209352 16 O 4.801585 4.357023 3.431388 2.978024 3.614206 17 S 4.987189 4.248573 3.008242 2.651327 3.736763 18 H 4.060342 2.680054 2.188730 3.438496 4.601327 19 H 4.850276 4.183985 2.847086 2.165337 3.281945 6 7 8 9 10 6 C 0.000000 7 H 4.862690 0.000000 8 H 2.159823 5.360346 0.000000 9 H 3.409724 3.452332 2.484248 0.000000 10 C 4.288558 1.107925 4.678682 2.749681 0.000000 11 C 3.794018 2.923311 5.369263 4.640915 2.816429 12 H 2.158017 5.006137 4.307789 4.984509 4.657455 13 H 1.089446 5.940827 2.484741 4.306640 5.376540 14 H 4.056500 3.995368 5.913214 5.551854 3.913746 15 O 4.930249 2.054392 5.591135 3.867606 1.439292 16 O 4.475911 4.302562 5.722164 5.050902 3.584333 17 S 4.772909 3.178147 6.000962 4.887361 2.735747 18 H 4.840936 1.806655 4.749550 2.452365 1.108322 19 H 4.489791 2.517429 5.924414 4.939129 2.841320 11 12 13 14 15 11 C 0.000000 12 H 2.755695 0.000000 13 H 4.674673 2.482580 0.000000 14 H 1.102542 2.439577 4.747638 0.000000 15 O 2.673993 4.890801 5.970819 3.658629 0.000000 16 O 2.645086 3.868780 5.229839 2.923484 2.638224 17 S 1.848081 4.075766 5.682466 2.452680 1.682341 18 H 3.901629 5.554000 5.907584 4.990431 2.004896 19 H 1.102727 3.527920 5.399080 1.766321 2.887408 16 17 18 19 16 O 0.000000 17 S 1.457710 0.000000 18 H 4.246842 3.565185 0.000000 19 H 3.576047 2.449506 3.938296 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): 1.8715765 0.8362679 0.6929949 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 346.0474825872 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 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) = -0.748126052240E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 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=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 6 -0.000767496 0.000116962 0.000759197 2 6 -0.000178150 -0.000383906 -0.000528347 3 6 0.000149968 -0.000486447 -0.001113027 4 6 -0.000103442 -0.000375827 -0.000718178 5 6 -0.000530108 -0.000033486 0.000164847 6 6 -0.000972006 0.000189281 0.001086600 7 1 -0.000133378 0.000063510 -0.000188549 8 1 -0.000077457 0.000032064 0.000136051 9 1 -0.000002615 -0.000047867 -0.000075200 10 6 -0.000009588 -0.000181020 -0.001160913 11 6 -0.000225324 -0.000479658 -0.000431484 12 1 -0.000051017 0.000003701 0.000030869 13 1 -0.000101007 0.000061746 0.000180424 14 1 -0.000028136 -0.000045565 -0.000054877 15 8 0.001252094 0.000238714 0.001704601 16 8 0.000608385 0.001692827 -0.000737708 17 16 0.001181877 -0.000168802 0.001132777 18 1 0.000046267 -0.000133247 -0.000168665 19 1 -0.000058866 -0.000062980 -0.000018419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704601 RMS 0.000582541 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015785777 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.69744 # 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 6 0 -2.917424 0.157982 -0.620864 2 6 0 -1.948730 1.155220 -0.486283 3 6 0 -0.740731 0.871230 0.160162 4 6 0 -0.516432 -0.410122 0.705804 5 6 0 -1.495739 -1.404329 0.572869 6 6 0 -2.685887 -1.120460 -0.100150 7 1 0 0.560941 2.236298 1.239935 8 1 0 -3.848084 0.371500 -1.143308 9 1 0 -2.125675 2.145154 -0.904331 10 6 0 0.371098 1.873884 0.210073 11 6 0 0.816337 -0.692045 1.295912 12 1 0 -1.319376 -2.401350 0.971548 13 1 0 -3.435475 -1.900887 -0.226260 14 1 0 0.939158 -1.741932 1.609558 15 8 0 1.611443 1.323316 -0.268503 16 8 0 1.680423 -1.154047 -1.161623 17 16 0 2.027125 -0.290011 -0.039859 18 1 0 0.208808 2.743002 -0.458500 19 1 0 1.027841 -0.074060 2.184620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420065 1.399215 0.000000 4 C 2.801348 2.433690 1.410638 0.000000 5 C 2.426314 2.806830 2.432803 1.401842 0.000000 6 C 1.399702 2.423060 2.796109 2.420884 1.396421 7 H 4.458810 3.232183 2.173400 2.906814 4.234273 8 H 1.088424 2.157184 3.406524 3.889737 3.410625 9 H 2.157794 1.089056 2.161967 3.422227 3.895866 10 C 3.801204 2.526458 1.497989 2.500028 3.789904 11 C 4.282236 3.772824 2.481576 1.484581 2.525041 12 H 3.411702 3.894939 3.420959 2.163407 1.088164 13 H 2.159405 3.408492 3.885306 3.407629 2.155865 14 H 4.843312 4.596296 3.428030 2.170076 2.667850 15 O 4.689647 3.570786 2.433281 2.912376 4.219304 16 O 4.811865 4.354257 3.422112 2.977731 3.627549 17 S 4.998682 4.253870 3.008241 2.653322 3.745358 18 H 4.059805 2.678954 2.188126 3.438571 4.601038 19 H 4.846617 4.183877 2.849535 2.164397 3.276555 6 7 8 9 10 6 C 0.000000 7 H 4.858553 0.000000 8 H 2.159821 5.347599 0.000000 9 H 3.409513 3.438617 2.483878 0.000000 10 C 4.290395 1.108152 4.678706 2.747610 0.000000 11 C 3.794483 2.939992 5.370079 4.641789 2.821573 12 H 2.157909 5.011527 4.307630 4.983949 4.659954 13 H 1.089427 5.936107 2.484948 4.306485 5.378595 14 H 4.055895 4.013225 5.912914 5.551782 3.918593 15 O 4.946456 2.052432 5.610496 3.878885 1.438963 16 O 4.493609 4.302925 5.735157 5.043542 3.572709 17 S 4.785997 3.189013 6.014422 4.891124 2.736299 18 H 4.840869 1.807050 4.748827 2.450714 1.108465 19 H 4.484072 2.539326 5.920158 4.940769 2.850374 11 12 13 14 15 11 C 0.000000 12 H 2.754670 0.000000 13 H 4.675063 2.482555 0.000000 14 H 1.102597 2.437800 4.746884 0.000000 15 O 2.672315 4.899037 5.989044 3.657161 0.000000 16 O 2.645670 3.886513 5.254055 2.928230 2.634340 17 S 1.847139 4.084087 5.698216 2.452004 1.681635 18 H 3.904689 5.553804 5.907659 4.992485 2.004742 19 H 1.102924 3.520973 5.391737 1.766453 2.882891 16 17 18 19 16 O 0.000000 17 S 1.457777 0.000000 18 H 4.224573 3.560997 0.000000 19 H 3.576252 2.448165 3.948764 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): 1.8784650 0.8330563 0.6907682 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 345.9578857130 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 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) = -0.751192869299E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 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=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 6 -0.000667033 0.000110026 0.000653437 2 6 -0.000161115 -0.000351854 -0.000492041 3 6 0.000122995 -0.000437406 -0.000983143 4 6 -0.000111680 -0.000336392 -0.000627570 5 6 -0.000508932 -0.000000785 0.000208485 6 6 -0.000882506 0.000194071 0.001006788 7 1 -0.000122367 0.000055462 -0.000184794 8 1 -0.000065684 0.000028816 0.000115279 9 1 -0.000001672 -0.000045118 -0.000070302 10 6 -0.000014368 -0.000159439 -0.001045919 11 6 -0.000200832 -0.000465760 -0.000429592 12 1 -0.000050204 0.000007799 0.000036551 13 1 -0.000088877 0.000061354 0.000166286 14 1 -0.000025242 -0.000044353 -0.000057350 15 8 0.001057105 0.000224543 0.001623256 16 8 0.000676708 0.001481237 -0.000677275 17 16 0.001046715 -0.000128519 0.000924995 18 1 0.000046563 -0.000130581 -0.000148131 19 1 -0.000049573 -0.000063102 -0.000018962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623256 RMS 0.000525129 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018060284 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96313 # 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 6 0 -2.924715 0.158896 -0.614120 2 6 0 -1.950064 1.151893 -0.491546 3 6 0 -0.739477 0.866542 0.149780 4 6 0 -0.517420 -0.413447 0.699282 5 6 0 -1.501259 -1.404457 0.575505 6 6 0 -2.695402 -1.118238 -0.089362 7 1 0 0.545749 2.247211 1.226949 8 1 0 -3.858419 0.374774 -1.130113 9 1 0 -2.125409 2.140465 -0.913554 10 6 0 0.370092 1.872023 0.198908 11 6 0 0.814216 -0.697245 1.291162 12 1 0 -1.326197 -2.400670 0.976791 13 1 0 -3.449762 -1.895557 -0.205673 14 1 0 0.935812 -1.748151 1.602067 15 8 0 1.620498 1.324692 -0.255680 16 8 0 1.686194 -1.142617 -1.167432 17 16 0 2.031333 -0.290356 -0.036153 18 1 0 0.211450 2.732609 -0.481696 19 1 0 1.021910 -0.081982 2.182902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420655 1.399373 0.000000 4 C 2.801369 2.433275 1.410543 0.000000 5 C 2.426007 2.806235 2.432898 1.401913 0.000000 6 C 1.399652 2.422968 2.796817 2.421217 1.396405 7 H 4.449126 3.222116 2.172176 2.913394 4.236662 8 H 1.088419 2.157198 3.407017 3.889762 3.410426 9 H 2.157583 1.089087 2.162029 3.421890 3.895297 10 C 3.801523 2.525557 1.498182 2.502284 3.791979 11 C 4.282836 3.773408 2.482367 1.484628 2.524627 12 H 3.411398 3.894346 3.420945 2.163374 1.088171 13 H 2.159463 3.408485 3.886024 3.407964 2.155941 14 H 4.842725 4.595841 3.428170 2.169871 2.666697 15 O 4.706009 3.582514 2.437987 2.916123 4.229006 16 O 4.822922 4.352468 3.414037 2.978629 3.642286 17 S 5.009819 4.258989 3.008383 2.655590 3.754271 18 H 4.059195 2.677854 2.187517 3.438550 4.600692 19 H 4.843264 4.184227 2.852327 2.163455 3.270940 6 7 8 9 10 6 C 0.000000 7 H 4.854275 0.000000 8 H 2.159828 5.334648 0.000000 9 H 3.409300 3.424652 2.483523 0.000000 10 C 4.292088 1.108373 4.678500 2.745389 0.000000 11 C 3.794799 2.957367 5.370784 4.642711 2.826908 12 H 2.157786 5.016927 4.307469 4.983378 4.662446 13 H 1.089409 5.931192 2.485155 4.306330 5.380486 14 H 4.055051 4.031846 5.912383 5.551645 3.923590 15 O 4.962113 2.050444 5.628989 3.889744 1.438659 16 O 4.512341 4.304023 5.748618 5.037004 3.561891 17 S 4.798983 3.200255 6.027298 4.894612 2.736943 18 H 4.840737 1.807439 4.748017 2.449091 1.108601 19 H 4.478328 2.562365 5.916275 4.942968 2.859936 11 12 13 14 15 11 C 0.000000 12 H 2.753516 0.000000 13 H 4.675251 2.482517 0.000000 14 H 1.102656 2.435864 4.745831 0.000000 15 O 2.670401 4.907170 6.006666 3.655459 0.000000 16 O 2.646391 3.905751 5.279199 2.932553 2.631201 17 S 1.846266 4.092980 5.713826 2.451346 1.680879 18 H 3.907717 5.553566 5.907671 4.994395 2.004678 19 H 1.103126 3.513491 5.384254 1.766608 2.878145 16 17 18 19 16 O 0.000000 17 S 1.457828 0.000000 18 H 4.202676 3.556515 0.000000 19 H 3.576445 2.446745 3.959653 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): 1.8851300 0.8298231 0.6885323 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 345.8629444458 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 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) = -0.753970662780E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 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=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 6 -0.000576898 0.000104421 0.000561088 2 6 -0.000143457 -0.000321763 -0.000453890 3 6 0.000102176 -0.000394431 -0.000863873 4 6 -0.000115946 -0.000303532 -0.000545949 5 6 -0.000482589 0.000023772 0.000236432 6 6 -0.000797533 0.000196265 0.000925953 7 1 -0.000110653 0.000047247 -0.000180352 8 1 -0.000055467 0.000026106 0.000097310 9 1 -0.000000627 -0.000042427 -0.000065068 10 6 -0.000013835 -0.000142684 -0.000941814 11 6 -0.000178038 -0.000450894 -0.000418720 12 1 -0.000048569 0.000010970 0.000039819 13 1 -0.000077580 0.000060681 0.000152160 14 1 -0.000022471 -0.000042734 -0.000058842 15 8 0.000879392 0.000207435 0.001516016 16 8 0.000710089 0.001304641 -0.000615917 17 16 0.000927430 -0.000092424 0.000763230 18 1 0.000046455 -0.000127381 -0.000128725 19 1 -0.000041879 -0.000063269 -0.000018858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516016 RMS 0.000472867 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020491881 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.22884 # 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 6 0 -2.931738 0.159869 -0.607727 2 6 0 -1.951323 1.148560 -0.496890 3 6 0 -0.738341 0.861865 0.139684 4 6 0 -0.518527 -0.416738 0.693020 5 6 0 -1.507048 -1.404345 0.578670 6 6 0 -2.704896 -1.115784 -0.078414 7 1 0 0.530492 2.258320 1.213545 8 1 0 -3.868163 0.378015 -1.117792 9 1 0 -2.124963 2.135711 -0.922991 10 6 0 0.368977 1.870139 0.187778 11 6 0 0.812142 -0.702798 1.286088 12 1 0 -1.333501 -2.399624 0.982943 13 1 0 -3.463984 -1.889879 -0.184886 14 1 0 0.932501 -1.754887 1.593683 15 8 0 1.629006 1.326037 -0.242555 16 8 0 1.692767 -1.131462 -1.173283 17 16 0 2.035463 -0.290593 -0.032724 18 1 0 0.214219 2.721861 -0.504975 19 1 0 1.016371 -0.090718 2.181065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421241 1.399551 0.000000 4 C 2.801429 2.432889 1.410434 0.000000 5 C 2.425704 2.805625 2.432967 1.402005 0.000000 6 C 1.399614 2.422860 2.797499 2.421567 1.396377 7 H 4.439320 3.211940 2.170991 2.920157 4.239074 8 H 1.088415 2.157205 3.407512 3.889824 3.410228 9 H 2.157366 1.089119 2.162101 3.421567 3.894714 10 C 3.801654 2.524527 1.498361 2.504544 3.794010 11 C 4.283382 3.774026 2.483226 1.484668 2.524133 12 H 3.411099 3.893741 3.420908 2.163348 1.088180 13 H 2.159524 3.408460 3.886716 3.408310 2.156005 14 H 4.841986 4.595317 3.428297 2.169635 2.665432 15 O 4.721618 3.593736 2.442518 2.919668 4.238422 16 O 4.834607 4.351482 3.406981 2.980560 3.658226 17 S 5.020620 4.263927 3.008634 2.658098 3.763460 18 H 4.058498 2.676736 2.186903 3.438447 4.600286 19 H 4.840218 4.185028 2.855463 2.162517 3.265108 6 7 8 9 10 6 C 0.000000 7 H 4.849894 0.000000 8 H 2.159845 5.321545 0.000000 9 H 3.409084 3.410464 2.483181 0.000000 10 C 4.293634 1.108589 4.678066 2.743005 0.000000 11 C 3.794994 2.975367 5.371410 4.643678 2.832435 12 H 2.157649 5.022359 4.307305 4.982797 4.664933 13 H 1.089391 5.926128 2.485360 4.306175 5.382212 14 H 4.054013 4.051166 5.911661 5.551440 3.928733 15 O 4.977162 2.048441 5.646561 3.900109 1.438369 16 O 4.531934 4.305630 5.762425 5.031116 3.551692 17 S 4.811864 3.211710 6.039637 4.897823 2.737619 18 H 4.840528 1.807820 4.747105 2.447465 1.108732 19 H 4.472565 2.586533 5.912769 4.945718 2.870065 11 12 13 14 15 11 C 0.000000 12 H 2.752253 0.000000 13 H 4.675273 2.482463 0.000000 14 H 1.102720 2.433815 4.744535 0.000000 15 O 2.668368 4.915164 6.023618 3.653625 0.000000 16 O 2.647218 3.926301 5.305111 2.936454 2.628616 17 S 1.845453 4.102379 5.729292 2.450690 1.680097 18 H 3.910718 5.553283 5.907604 4.996156 2.004698 19 H 1.103329 3.505488 5.376642 1.766780 2.873404 16 17 18 19 16 O 0.000000 17 S 1.457867 0.000000 18 H 4.181010 3.551736 0.000000 19 H 3.576634 2.445274 3.971003 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): 1.8916033 0.8265853 0.6863016 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 345.7641704676 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 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) = -0.756480011445E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 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=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 6 -0.000496729 0.000099236 0.000481307 2 6 -0.000126714 -0.000293169 -0.000414228 3 6 0.000085622 -0.000355518 -0.000755264 4 6 -0.000117001 -0.000275177 -0.000472881 5 6 -0.000451427 0.000041695 0.000250852 6 6 -0.000716605 0.000195529 0.000844788 7 1 -0.000098765 0.000039118 -0.000175452 8 1 -0.000046627 0.000023757 0.000081976 9 1 0.000000269 -0.000039760 -0.000059547 10 6 -0.000009683 -0.000129006 -0.000847436 11 6 -0.000157113 -0.000433215 -0.000400776 12 1 -0.000046154 0.000013336 0.000041046 13 1 -0.000066987 0.000059585 0.000138152 14 1 -0.000019899 -0.000040490 -0.000059240 15 8 0.000720455 0.000188816 0.001394131 16 8 0.000716353 0.001155140 -0.000554817 17 16 0.000820421 -0.000063006 0.000636361 18 1 0.000046080 -0.000123836 -0.000110515 19 1 -0.000035499 -0.000063035 -0.000018458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394131 RMS 0.000424780 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023147871 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49456 # 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 6 0 -2.938505 0.160907 -0.601649 2 6 0 -1.952503 1.145227 -0.502274 3 6 0 -0.737305 0.857189 0.129878 4 6 0 -0.519734 -0.420013 0.687012 5 6 0 -1.513057 -1.404019 0.582290 6 6 0 -2.714345 -1.113109 -0.067354 7 1 0 0.515264 2.269587 1.199675 8 1 0 -3.877363 0.381250 -1.106260 9 1 0 -2.124343 2.130906 -0.932573 10 6 0 0.367789 1.868209 0.176648 11 6 0 0.810113 -0.708695 1.280740 12 1 0 -1.341212 -2.398258 0.989862 13 1 0 -3.478105 -1.883865 -0.163988 14 1 0 0.929231 -1.762125 1.584453 15 8 0 1.636956 1.327329 -0.229256 16 8 0 1.700023 -1.120495 -1.179154 17 16 0 2.039525 -0.290728 -0.029504 18 1 0 0.217125 2.710741 -0.528341 19 1 0 1.011174 -0.100270 2.179170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.421821 1.399746 0.000000 4 C 2.801529 2.432530 1.410312 0.000000 5 C 2.425408 2.805004 2.433008 1.402114 0.000000 6 C 1.399584 2.422734 2.798153 2.421934 1.396338 7 H 4.429426 3.201671 2.169853 2.927113 4.241536 8 H 1.088411 2.157208 3.408008 3.889925 3.410033 9 H 2.157143 1.089151 2.162181 3.421258 3.894120 10 C 3.801606 2.523370 1.498527 2.506816 3.795998 11 C 4.283892 3.774681 2.484146 1.484704 2.523574 12 H 3.410803 3.893126 3.420850 2.163330 1.088190 13 H 2.159586 3.408416 3.887380 3.408669 2.156061 14 H 4.841123 4.594727 3.428402 2.169370 2.664083 15 O 4.736461 3.604431 2.446861 2.923023 4.247523 16 O 4.846798 4.351162 3.400790 2.983383 3.675180 17 S 5.031114 4.268696 3.008971 2.660812 3.772870 18 H 4.057712 2.675594 2.186286 3.438265 4.599813 19 H 4.837471 4.186262 2.858935 2.161586 3.259068 6 7 8 9 10 6 C 0.000000 7 H 4.845448 0.000000 8 H 2.159871 5.308327 0.000000 9 H 3.408862 3.396062 2.482850 0.000000 10 C 4.295037 1.108801 4.677416 2.740457 0.000000 11 C 3.795090 2.993939 5.371981 4.644687 2.838152 12 H 2.157500 5.027853 4.307140 4.982206 4.667413 13 H 1.089373 5.920958 2.485564 4.306017 5.383772 14 H 4.052818 4.071133 5.910782 5.551164 3.934013 15 O 4.991570 2.046433 5.663208 3.909957 1.438087 16 O 4.552230 4.307567 5.776486 5.025752 3.541948 17 S 4.824626 3.223269 6.051489 4.900780 2.738286 18 H 4.840233 1.808189 4.746088 2.445829 1.108860 19 H 4.466789 2.611811 5.909628 4.948995 2.880790 11 12 13 14 15 11 C 0.000000 12 H 2.750897 0.000000 13 H 4.675156 2.482395 0.000000 14 H 1.102790 2.431690 4.743045 0.000000 15 O 2.666299 4.922980 6.039858 3.651731 0.000000 16 O 2.648130 3.947964 5.331633 2.939954 2.626429 17 S 1.844692 4.112198 5.744599 2.450024 1.679307 18 H 3.913688 5.552948 5.907443 4.997753 2.004795 19 H 1.103533 3.496987 5.368913 1.766965 2.868826 16 17 18 19 16 O 0.000000 17 S 1.457899 0.000000 18 H 4.159437 3.546660 0.000000 19 H 3.576830 2.443772 3.982828 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): 1.8979142 0.8233573 0.6840863 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 345.6628196068 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 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) = -0.758738588033E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 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=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 6 -0.000425806 0.000094211 0.000412911 2 6 -0.000112064 -0.000265817 -0.000373554 3 6 0.000072207 -0.000319448 -0.000656919 4 6 -0.000115291 -0.000249565 -0.000407948 5 6 -0.000416394 0.000054139 0.000253761 6 6 -0.000639265 0.000191535 0.000764195 7 1 -0.000087095 0.000031238 -0.000170431 8 1 -0.000038998 0.000021646 0.000069041 9 1 0.000000867 -0.000037077 -0.000053794 10 6 -0.000003172 -0.000116995 -0.000761884 11 6 -0.000138014 -0.000411932 -0.000377588 12 1 -0.000043049 0.000014994 0.000040593 13 1 -0.000057031 0.000057982 0.000124368 14 1 -0.000017556 -0.000037562 -0.000058573 15 8 0.000580453 0.000170007 0.001266579 16 8 0.000701584 0.001025878 -0.000494565 17 16 0.000723227 -0.000040861 0.000535271 18 1 0.000045578 -0.000120201 -0.000093474 19 1 -0.000030182 -0.000062172 -0.000017990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266579 RMS 0.000380218 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026149792 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.76028 # 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 6 0 -2.945036 0.162018 -0.595842 2 6 0 -1.953616 1.141903 -0.507656 3 6 0 -0.736355 0.852513 0.120356 4 6 0 -0.521026 -0.423279 0.681240 5 6 0 -1.519234 -1.403503 0.586287 6 6 0 -2.723720 -1.110229 -0.056230 7 1 0 0.500126 2.281013 1.185279 8 1 0 -3.886077 0.384498 -1.095417 9 1 0 -2.123575 2.126070 -0.942223 10 6 0 0.366557 1.866220 0.165473 11 6 0 0.808130 -0.714917 1.275157 12 1 0 -1.349243 -2.396613 0.997406 13 1 0 -3.492084 -1.877543 -0.143064 14 1 0 0.926001 -1.769834 1.574440 15 8 0 1.644362 1.328552 -0.215866 16 8 0 1.707857 -1.109651 -1.185021 17 16 0 2.043523 -0.290775 -0.026437 18 1 0 0.220183 2.699218 -0.551838 19 1 0 1.006275 -0.110611 2.177256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422395 1.399954 0.000000 4 C 2.801667 2.432196 1.410178 0.000000 5 C 2.425118 2.804370 2.433023 1.402239 0.000000 6 C 1.399562 2.422590 2.798778 2.422318 1.396289 7 H 4.419466 3.191309 2.168769 2.934280 4.244086 8 H 1.088407 2.157205 3.408503 3.890062 3.409842 9 H 2.156914 1.089183 2.162268 3.420961 3.893515 10 C 3.801389 2.522091 1.498684 2.509108 3.797945 11 C 4.284379 3.775372 2.485122 1.484737 2.522957 12 H 3.410511 3.892502 3.420770 2.163319 1.088201 13 H 2.159647 3.408352 3.888013 3.409039 2.156109 14 H 4.840155 4.594075 3.428482 2.169079 2.662671 15 O 4.750554 3.614613 2.451015 2.926195 4.256280 16 O 4.859392 4.351402 3.395331 2.986964 3.692966 17 S 5.041326 4.273319 3.009382 2.663696 3.782438 18 H 4.056838 2.674432 2.185665 3.438002 4.599264 19 H 4.835004 4.187899 2.862727 2.160665 3.252837 6 7 8 9 10 6 C 0.000000 7 H 4.840976 0.000000 8 H 2.159906 5.295010 0.000000 9 H 3.408634 3.381432 2.482530 0.000000 10 C 4.296302 1.109008 4.676563 2.737750 0.000000 11 C 3.795105 3.013062 5.372514 4.645737 2.844055 12 H 2.157341 5.033452 4.306973 4.981607 4.669885 13 H 1.089355 5.915727 2.485766 4.305855 5.385171 14 H 4.051496 4.091720 5.909770 5.550817 3.939422 15 O 5.005325 2.044423 5.678962 3.919309 1.437808 16 O 4.573078 4.309703 5.790735 5.020828 3.532524 17 S 4.837251 3.234876 6.062909 4.903520 2.738918 18 H 4.839843 1.808547 4.744975 2.444198 1.108985 19 H 4.461004 2.638194 5.906829 4.952762 2.892122 11 12 13 14 15 11 C 0.000000 12 H 2.749455 0.000000 13 H 4.674921 2.482313 0.000000 14 H 1.102866 2.429517 4.741403 0.000000 15 O 2.664245 4.930573 6.055364 3.649826 0.000000 16 O 2.649113 3.970532 5.358612 2.943088 2.624524 17 S 1.843974 4.122338 5.759721 2.449343 1.678521 18 H 3.916620 5.552544 5.907180 4.999166 2.004966 19 H 1.103735 3.488024 5.361079 1.767159 2.864503 16 17 18 19 16 O 0.000000 17 S 1.457926 0.000000 18 H 4.137823 3.541281 0.000000 19 H 3.577039 2.442255 3.995127 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): 1.9040889 0.8201516 0.6818933 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 345.5599362812 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 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) = -0.760762161914E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 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=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 6 -0.000363356 0.000089084 0.000354640 2 6 -0.000099858 -0.000239502 -0.000332366 3 6 0.000061096 -0.000285328 -0.000568344 4 6 -0.000111266 -0.000225733 -0.000350616 5 6 -0.000378355 0.000062093 0.000247192 6 6 -0.000565430 0.000184359 0.000684931 7 1 -0.000075901 0.000023667 -0.000165680 8 1 -0.000032425 0.000019702 0.000058236 9 1 0.000001109 -0.000034347 -0.000047891 10 6 0.000004878 -0.000105640 -0.000684438 11 6 -0.000120592 -0.000386976 -0.000350722 12 1 -0.000039378 0.000016020 0.000038801 13 1 -0.000047693 0.000055836 0.000110922 14 1 -0.000015441 -0.000033996 -0.000056945 15 8 0.000458482 0.000152096 0.001139953 16 8 0.000670559 0.000911513 -0.000435574 17 16 0.000634211 -0.000025483 0.000452966 18 1 0.000045083 -0.000116771 -0.000077483 19 1 -0.000025725 -0.000060595 -0.000017581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139953 RMS 0.000338754 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029677151 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02602 # 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 6 0 -2.951356 0.163203 -0.590255 2 6 0 -1.954680 1.138600 -0.512988 3 6 0 -0.735479 0.847840 0.111107 4 6 0 -0.522382 -0.426537 0.675683 5 6 0 -1.525523 -1.402824 0.590581 6 6 0 -2.732992 -1.107166 -0.045086 7 1 0 0.485108 2.292636 1.170274 8 1 0 -3.894368 0.387773 -1.085151 9 1 0 -2.122707 2.121226 -0.951854 10 6 0 0.365305 1.864166 0.154198 11 6 0 0.806190 -0.721435 1.269375 12 1 0 -1.357497 -2.394729 1.005428 13 1 0 -3.505872 -1.870950 -0.122200 14 1 0 0.922808 -1.777967 1.563714 15 8 0 1.651249 1.329694 -0.202424 16 8 0 1.716164 -1.098884 -1.190863 17 16 0 2.047460 -0.290749 -0.023482 18 1 0 0.223419 2.687245 -0.575550 19 1 0 1.001637 -0.121692 2.175346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396686 0.000000 3 C 2.422963 1.400174 0.000000 4 C 2.801839 2.431885 1.410033 0.000000 5 C 2.424833 2.803725 2.433013 1.402380 0.000000 6 C 1.399547 2.422430 2.799376 2.422717 1.396233 7 H 4.409448 3.180839 2.167741 2.941693 4.246775 8 H 1.088404 2.157197 3.408998 3.890234 3.409654 9 H 2.156680 1.089216 2.162360 3.420674 3.892899 10 C 3.801016 2.520697 1.498833 2.511425 3.799853 11 C 4.284853 3.776103 2.486153 1.484770 2.522288 12 H 3.410221 3.891867 3.420669 2.163314 1.088213 13 H 2.159709 3.408270 3.888616 3.409422 2.156150 14 H 4.839098 4.593363 3.428534 2.168764 2.661211 15 O 4.763936 3.624320 2.454986 2.929180 4.264668 16 O 4.872303 4.352119 3.390489 2.991176 3.711395 17 S 5.051283 4.277824 3.009858 2.666713 3.792095 18 H 4.055885 2.673263 2.185039 3.437651 4.598622 19 H 4.832791 4.189903 2.866818 2.159758 3.246431 6 7 8 9 10 6 C 0.000000 7 H 4.836520 0.000000 8 H 2.159947 5.281595 0.000000 9 H 3.408401 3.366527 2.482218 0.000000 10 C 4.297438 1.109212 4.675525 2.734892 0.000000 11 C 3.795050 3.032745 5.373023 4.646829 2.850147 12 H 2.157171 5.039222 4.306803 4.980999 4.672347 13 H 1.089338 5.910487 2.485967 4.305687 5.386418 14 H 4.050072 4.112929 5.908645 5.550401 3.944956 15 O 5.018428 2.042411 5.693881 3.928220 1.437530 16 O 4.594329 4.311946 5.805118 5.016290 3.523304 17 S 4.849714 3.246517 6.073948 4.906097 2.739502 18 H 4.839351 1.808895 4.743778 2.442599 1.109109 19 H 4.455214 2.665699 5.904342 4.956973 2.904065 11 12 13 14 15 11 C 0.000000 12 H 2.747931 0.000000 13 H 4.674585 2.482218 0.000000 14 H 1.102948 2.427317 4.739637 0.000000 15 O 2.662227 4.937894 6.070129 3.647935 0.000000 16 O 2.650149 3.993783 5.385888 2.945889 2.622826 17 S 1.843291 4.132689 5.774623 2.448643 1.677748 18 H 3.919500 5.552050 5.906800 5.000372 2.005210 19 H 1.103936 3.478637 5.353154 1.767358 2.860474 16 17 18 19 16 O 0.000000 17 S 1.457950 0.000000 18 H 4.116026 3.535584 0.000000 19 H 3.577264 2.440731 4.007890 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): 1.9101497 0.8169802 0.6797274 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 345.4564145268 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 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) = -0.762565292429E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 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=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 6 -0.000308520 0.000083810 0.000305184 2 6 -0.000090045 -0.000214145 -0.000291253 3 6 0.000051797 -0.000252670 -0.000488893 4 6 -0.000105310 -0.000203114 -0.000300265 5 6 -0.000338346 0.000066341 0.000233092 6 6 -0.000495154 0.000174230 0.000607770 7 1 -0.000065318 0.000016365 -0.000161605 8 1 -0.000026759 0.000017886 0.000049279 9 1 0.000001008 -0.000031546 -0.000041938 10 6 0.000014001 -0.000094311 -0.000614460 11 6 -0.000104691 -0.000358756 -0.000321441 12 1 -0.000035289 0.000016476 0.000035987 13 1 -0.000038988 0.000053150 0.000097924 14 1 -0.000013532 -0.000029905 -0.000054490 15 8 0.000352922 0.000135874 0.001018638 16 8 0.000627136 0.000808315 -0.000378313 17 16 0.000552332 -0.000015838 0.000384404 18 1 0.000044724 -0.000113852 -0.000062333 19 1 -0.000021967 -0.000058311 -0.000017286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018638 RMS 0.000300122 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034002396 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29176 # 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 6 0 -2.957488 0.164463 -0.584835 2 6 0 -1.955722 1.135333 -0.518219 3 6 0 -0.734671 0.843179 0.102115 4 6 0 -0.523785 -0.429782 0.670315 5 6 0 -1.531864 -1.402005 0.595088 6 6 0 -2.742128 -1.103949 -0.033969 7 1 0 0.470215 2.304529 1.154549 8 1 0 -3.902299 0.391088 -1.075337 9 1 0 -2.121797 2.116404 -0.961370 10 6 0 0.364052 1.862047 0.142751 11 6 0 0.804294 -0.728216 1.263429 12 1 0 -1.365871 -2.392651 1.013780 13 1 0 -3.519414 -1.864137 -0.101484 14 1 0 0.919646 -1.786471 1.552352 15 8 0 1.657651 1.330748 -0.188936 16 8 0 1.724842 -1.088167 -1.196651 17 16 0 2.051334 -0.290667 -0.020605 18 1 0 0.226866 2.674754 -0.599601 19 1 0 0.997226 -0.133449 2.173453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.423525 1.400406 0.000000 4 C 2.802043 2.431593 1.409877 0.000000 5 C 2.424550 2.803068 2.432979 1.402533 0.000000 6 C 1.399537 2.422255 2.799949 2.423132 1.396169 7 H 4.399374 3.170229 2.166775 2.949403 4.249672 8 H 1.088402 2.157184 3.409494 3.890436 3.409467 9 H 2.156439 1.089249 2.162457 3.420395 3.892271 10 C 3.800500 2.519196 1.498978 2.513774 3.801729 11 C 4.285319 3.776874 2.487236 1.484803 2.521568 12 H 3.409933 3.891223 3.420547 2.163315 1.088226 13 H 2.159771 3.408170 3.889191 3.409816 2.156185 14 H 4.837963 4.592597 3.428558 2.168429 2.659712 15 O 4.776659 3.633605 2.458788 2.931968 4.272661 16 O 4.885449 4.353249 3.386162 2.995889 3.730275 17 S 5.061008 4.282242 3.010397 2.669824 3.801770 18 H 4.054860 2.672103 2.184405 3.437195 4.597866 19 H 4.830804 4.192232 2.871186 2.158868 3.239871 6 7 8 9 10 6 C 0.000000 7 H 4.832127 0.000000 8 H 2.159995 5.268068 0.000000 9 H 3.408160 3.351273 2.481913 0.000000 10 C 4.298456 1.109413 4.674314 2.731890 0.000000 11 C 3.794935 3.053032 5.373517 4.647967 2.856430 12 H 2.156991 5.045248 4.306631 4.980382 4.674803 13 H 1.089319 5.905298 2.486168 4.305513 5.387524 14 H 4.048560 4.134793 5.907425 5.549919 3.950613 15 O 5.030887 2.040394 5.708040 3.936767 1.437252 16 O 4.615831 4.314234 5.819590 5.012111 3.514187 17 S 4.861984 3.258216 6.084653 4.908569 2.740033 18 H 4.838746 1.809235 4.742516 2.441075 1.109233 19 H 4.449421 2.694373 5.902128 4.961578 2.916619 11 12 13 14 15 11 C 0.000000 12 H 2.746322 0.000000 13 H 4.674158 2.482113 0.000000 14 H 1.103035 2.425099 4.737770 0.000000 15 O 2.660247 4.944887 6.084155 3.646064 0.000000 16 O 2.651220 4.017485 5.413293 2.948387 2.621288 17 S 1.842634 4.143136 5.789264 2.447925 1.676994 18 H 3.922309 5.551432 5.906290 5.001337 2.005528 19 H 1.104135 3.468870 5.345152 1.767559 2.856731 16 17 18 19 16 O 0.000000 17 S 1.457974 0.000000 18 H 4.093894 3.529539 0.000000 19 H 3.577501 2.439211 4.021105 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): 1.9161154 0.8138551 0.6775922 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 345.3530631585 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 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) = -0.764161871538E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 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=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 6 -0.000260441 0.000078431 0.000263242 2 6 -0.000082264 -0.000189766 -0.000250856 3 6 0.000044022 -0.000221247 -0.000417874 4 6 -0.000097810 -0.000181457 -0.000256200 5 6 -0.000297458 0.000067539 0.000213356 6 6 -0.000428654 0.000161543 0.000533472 7 1 -0.000055385 0.000009191 -0.000158596 8 1 -0.000021865 0.000016180 0.000041894 9 1 0.000000623 -0.000028670 -0.000036052 10 6 0.000023974 -0.000082683 -0.000551319 11 6 -0.000090180 -0.000327988 -0.000290755 12 1 -0.000030944 0.000016418 0.000032449 13 1 -0.000030956 0.000049958 0.000085486 14 1 -0.000011805 -0.000025440 -0.000051356 15 8 0.000261751 0.000121883 0.000905198 16 8 0.000574585 0.000713984 -0.000323397 17 16 0.000476975 -0.000010736 0.000326146 18 1 0.000044615 -0.000111745 -0.000047730 19 1 -0.000018784 -0.000055394 -0.000017108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905198 RMS 0.000264188 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039455580 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55750 # 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 6 0 -2.963457 0.165800 -0.579524 2 6 0 -1.956772 1.132122 -0.523295 3 6 0 -0.733924 0.838543 0.093365 4 6 0 -0.525210 -0.433005 0.665111 5 6 0 -1.538195 -1.401071 0.599722 6 6 0 -2.751092 -1.100610 -0.022929 7 1 0 0.455442 2.316797 1.137964 8 1 0 -3.909934 0.394451 -1.065851 9 1 0 -2.120908 2.111637 -0.970667 10 6 0 0.362819 1.859866 0.131050 11 6 0 0.802443 -0.735220 1.257348 12 1 0 -1.374260 -2.390421 1.022309 13 1 0 -3.532650 -1.857161 -0.081007 14 1 0 0.916512 -1.795285 1.540436 15 8 0 1.663606 1.331707 -0.175377 16 8 0 1.733783 -1.077481 -1.202361 17 16 0 2.055143 -0.290549 -0.017781 18 1 0 0.230570 2.661652 -0.624150 19 1 0 0.993014 -0.145808 2.171582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396551 0.000000 3 C 2.424084 1.400649 0.000000 4 C 2.802272 2.431316 1.409712 0.000000 5 C 2.424269 2.802399 2.432925 1.402700 0.000000 6 C 1.399533 2.422066 2.800501 2.423560 1.396098 7 H 4.389239 3.159432 2.165874 2.957478 4.252862 8 H 1.088399 2.157166 3.409991 3.890664 3.409279 9 H 2.156192 1.089281 2.162558 3.420120 3.891632 10 C 3.799854 2.517595 1.499121 2.516162 3.803580 11 C 4.285784 3.777688 2.488375 1.484838 2.520797 12 H 3.409646 3.890568 3.420406 2.163320 1.088240 13 H 2.159832 3.408053 3.889743 3.410221 2.156215 14 H 4.836760 4.591781 3.428557 2.168079 2.658182 15 O 4.788777 3.642529 2.462434 2.934544 4.280232 16 O 4.898749 4.354730 3.382252 3.000975 3.749407 17 S 5.070519 4.286607 3.010996 2.672987 3.811384 18 H 4.053773 2.670973 2.183758 3.436611 4.596968 19 H 4.829011 4.194843 2.875804 2.157995 3.233179 6 7 8 9 10 6 C 0.000000 7 H 4.827857 0.000000 8 H 2.160049 5.254400 0.000000 9 H 3.407913 3.335565 2.481613 0.000000 10 C 4.299368 1.109613 4.672947 2.728749 0.000000 11 C 3.794763 3.073999 5.374003 4.649154 2.862916 12 H 2.156803 5.051642 4.306456 4.979755 4.677256 13 H 1.089301 5.900228 2.486367 4.305331 5.388501 14 H 4.046974 4.157378 5.906120 5.549379 3.956397 15 O 5.042714 2.038364 5.721516 3.945038 1.436974 16 O 4.637424 4.316526 5.834104 5.008274 3.505072 17 S 4.874025 3.270022 6.095065 4.910997 2.740510 18 H 4.838015 1.809569 4.741210 2.439680 1.109359 19 H 4.443630 2.724293 5.900148 4.966518 2.929786 11 12 13 14 15 11 C 0.000000 12 H 2.744625 0.000000 13 H 4.673647 2.481999 0.000000 14 H 1.103127 2.422865 4.735815 0.000000 15 O 2.658287 4.951496 6.097448 3.644207 0.000000 16 O 2.652302 4.041398 5.440649 2.950612 2.619887 17 S 1.841995 4.153559 5.803594 2.447193 1.676261 18 H 3.925024 5.550653 5.905633 5.002023 2.005927 19 H 1.104331 3.458771 5.337089 1.767759 2.853237 16 17 18 19 16 O 0.000000 17 S 1.458000 0.000000 18 H 4.071252 3.523101 0.000000 19 H 3.577743 2.437700 4.034758 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): 1.9220011 0.8107888 0.6754914 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 345.2506674999 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 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) = -0.765565604910E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 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=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 6 -0.000218335 0.000072984 0.000227579 2 6 -0.000075945 -0.000166461 -0.000211869 3 6 0.000037588 -0.000190987 -0.000354628 4 6 -0.000089179 -0.000160763 -0.000217697 5 6 -0.000256788 0.000066280 0.000189844 6 6 -0.000366291 0.000146845 0.000462780 7 1 -0.000046066 0.000001927 -0.000157007 8 1 -0.000017619 0.000014580 0.000035816 9 1 0.000000042 -0.000025731 -0.000030359 10 6 0.000034733 -0.000070671 -0.000494351 11 6 -0.000076969 -0.000295564 -0.000259492 12 1 -0.000026514 0.000015903 0.000028467 13 1 -0.000023658 0.000046321 0.000073724 14 1 -0.000010235 -0.000020773 -0.000047697 15 8 0.000182801 0.000110463 0.000800840 16 8 0.000515848 0.000627360 -0.000271535 17 16 0.000407812 -0.000009018 0.000275917 18 1 0.000044854 -0.000110738 -0.000033309 19 1 -0.000016079 -0.000051956 -0.000017022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800840 RMS 0.000230936 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 = 0.000000059 at pt 43 Maximum DWI gradient std dev = 0.046617477 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.82324 # 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 6 0 -2.969282 0.167214 -0.574267 2 6 0 -1.957858 1.128987 -0.528157 3 6 0 -0.733230 0.833947 0.084842 4 6 0 -0.526637 -0.436193 0.660045 5 6 0 -1.544453 -1.400051 0.604401 6 6 0 -2.759843 -1.097185 -0.012015 7 1 0 0.440773 2.329565 1.120346 8 1 0 -3.917327 0.397873 -1.056569 9 1 0 -2.120108 2.106967 -0.979635 10 6 0 0.361626 1.857625 0.119001 11 6 0 0.800639 -0.742407 1.251166 12 1 0 -1.382554 -2.388087 1.030866 13 1 0 -3.545515 -1.850091 -0.060866 14 1 0 0.913400 -1.804346 1.528057 15 8 0 1.669151 1.332570 -0.161705 16 8 0 1.742878 -1.066814 -1.207966 17 16 0 2.058883 -0.290411 -0.014990 18 1 0 0.234587 2.647823 -0.649382 19 1 0 0.988976 -0.158685 2.169738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396465 0.000000 3 C 2.424641 1.400903 0.000000 4 C 2.802524 2.431050 1.409537 0.000000 5 C 2.423987 2.801718 2.432852 1.402878 0.000000 6 C 1.399534 2.421864 2.801038 2.424001 1.396019 7 H 4.379036 3.148393 2.165046 2.966004 4.256449 8 H 1.088397 2.157143 3.410492 3.890913 3.409088 9 H 2.155937 1.089313 2.162666 3.419849 3.890980 10 C 3.799087 2.515896 1.499265 2.518600 3.805418 11 C 4.286248 3.778546 2.489570 1.484875 2.519972 12 H 3.409357 3.889902 3.420246 2.163328 1.088255 13 H 2.159894 3.407920 3.890274 3.410636 2.156239 14 H 4.835498 4.590924 3.428535 2.167717 2.656621 15 O 4.800347 3.651155 2.465938 2.936884 4.287352 16 O 4.912112 4.356503 3.378662 3.006301 3.768588 17 S 5.079828 4.290948 3.011651 2.676161 3.820860 18 H 4.052634 2.669901 2.183094 3.435872 4.595893 19 H 4.827378 4.197686 2.880643 2.157143 3.226380 6 7 8 9 10 6 C 0.000000 7 H 4.823774 0.000000 8 H 2.160107 5.240556 0.000000 9 H 3.407660 3.319275 2.481314 0.000000 10 C 4.300191 1.109812 4.671433 2.725469 0.000000 11 C 3.794539 3.095744 5.374485 4.650395 2.869616 12 H 2.156607 5.058534 4.306278 4.979118 4.679715 13 H 1.089281 5.895361 2.486566 4.305140 5.389366 14 H 4.045320 4.180769 5.904743 5.548790 3.962314 15 O 5.053920 2.036312 5.734386 3.953124 1.436698 16 O 4.658939 4.318785 5.848602 5.004766 3.495860 17 S 4.885797 3.282003 6.105220 4.913444 2.740929 18 H 4.837141 1.809900 4.739880 2.438479 1.109488 19 H 4.437845 2.755565 5.898357 4.971734 2.943568 11 12 13 14 15 11 C 0.000000 12 H 2.742832 0.000000 13 H 4.673056 2.481878 0.000000 14 H 1.103222 2.420611 4.733782 0.000000 15 O 2.656322 4.957663 6.110012 3.642348 0.000000 16 O 2.653372 4.065274 5.467765 2.952594 2.618614 17 S 1.841365 4.163837 5.817558 2.446451 1.675555 18 H 3.927614 5.549663 5.904807 5.002383 2.006413 19 H 1.104526 3.448393 5.328983 1.767956 2.849931 16 17 18 19 16 O 0.000000 17 S 1.458030 0.000000 18 H 4.047898 3.516209 0.000000 19 H 3.577981 2.436203 4.048830 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): 1.9278187 0.8077953 0.6734296 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 345.1500446738 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 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) = -0.766790458092E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 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=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 6 -0.000181477 0.000067619 0.000197018 2 6 -0.000070576 -0.000144432 -0.000175058 3 6 0.000032443 -0.000162013 -0.000298520 4 6 -0.000079776 -0.000141045 -0.000184085 5 6 -0.000217547 0.000063095 0.000164320 6 6 -0.000308473 0.000130709 0.000396528 7 1 -0.000037285 -0.000005712 -0.000157149 8 1 -0.000013917 0.000013081 0.000030797 9 1 -0.000000632 -0.000022764 -0.000024988 10 6 0.000046247 -0.000058341 -0.000442866 11 6 -0.000065013 -0.000262487 -0.000228396 12 1 -0.000022170 0.000014999 0.000024311 13 1 -0.000017170 0.000042323 0.000062755 14 1 -0.000008801 -0.000016084 -0.000043673 15 8 0.000113958 0.000101871 0.000705885 16 8 0.000453681 0.000548035 -0.000223540 17 16 0.000344765 -0.000009638 0.000232288 18 1 0.000045517 -0.000111085 -0.000018641 19 1 -0.000013774 -0.000048132 -0.000016986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705885 RMS 0.000200460 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056171071 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.08899 # 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 6 0 -2.974977 0.168702 -0.569012 2 6 0 -1.959005 1.125952 -0.532746 3 6 0 -0.732584 0.829408 0.076537 4 6 0 -0.528042 -0.439334 0.655098 5 6 0 -1.550574 -1.398971 0.609041 6 6 0 -2.768338 -1.093715 -0.001283 7 1 0 0.426198 2.342971 1.101497 8 1 0 -3.924524 0.401359 -1.047378 9 1 0 -2.119459 2.102438 -0.988161 10 6 0 0.360498 1.855327 0.106504 11 6 0 0.798887 -0.749733 1.244918 12 1 0 -1.390649 -2.385698 1.039307 13 1 0 -3.557938 -1.843001 -0.041170 14 1 0 0.910311 -1.813589 1.515312 15 8 0 1.674321 1.333333 -0.147867 16 8 0 1.752004 -1.056153 -1.213445 17 16 0 2.062544 -0.290273 -0.012214 18 1 0 0.238985 2.633125 -0.675494 19 1 0 0.985093 -0.171988 2.167923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396367 0.000000 3 C 2.425200 1.401169 0.000000 4 C 2.802792 2.430792 1.409353 0.000000 5 C 2.423702 2.801023 2.432764 1.403066 0.000000 6 C 1.399540 2.421651 2.801562 2.424453 1.395931 7 H 4.368757 3.137049 2.164299 2.975075 4.260548 8 H 1.088395 2.157116 3.410997 3.891180 3.408893 9 H 2.155674 1.089345 2.162779 3.419578 3.890315 10 C 3.798212 2.514105 1.499411 2.521096 3.807255 11 C 4.286714 3.779452 2.490824 1.484916 2.519090 12 H 3.409068 3.889224 3.420070 2.163340 1.088271 13 H 2.159957 3.407773 3.890791 3.411061 2.156258 14 H 4.834185 4.590034 3.428499 2.167349 2.655031 15 O 4.811413 3.659535 2.469309 2.938963 4.293989 16 O 4.925434 4.358500 3.375288 3.011731 3.787611 17 S 5.088939 4.295289 3.012358 2.679302 3.830116 18 H 4.051453 2.668915 2.182405 3.434940 4.594600 19 H 4.825871 4.200711 2.885672 2.156314 3.219504 6 7 8 9 10 6 C 0.000000 7 H 4.819958 0.000000 8 H 2.160169 5.226501 0.000000 9 H 3.407399 3.302256 2.481015 0.000000 10 C 4.300939 1.110011 4.669784 2.722048 0.000000 11 C 3.794263 3.118379 5.374965 4.651695 2.876545 12 H 2.156402 5.066075 4.306096 4.978469 4.682193 13 H 1.089261 5.890789 2.486764 4.304940 5.390137 14 H 4.043604 4.205068 5.903304 5.548166 3.968372 15 O 5.064510 2.034230 5.746718 3.961109 1.436424 16 O 4.680196 4.320968 5.863010 5.001567 3.486441 17 S 4.897250 3.294231 6.115137 4.915963 2.741287 18 H 4.836102 1.810231 4.738553 2.437550 1.109620 19 H 4.432073 2.788306 5.896713 4.977160 2.957968 11 12 13 14 15 11 C 0.000000 12 H 2.740935 0.000000 13 H 4.672385 2.481751 0.000000 14 H 1.103320 2.418327 4.731675 0.000000 15 O 2.654318 4.963327 6.121848 3.640466 0.000000 16 O 2.654406 4.088868 5.494437 2.954364 2.617467 17 S 1.840738 4.173853 5.831091 2.445704 1.674878 18 H 3.930039 5.548408 5.903787 5.002357 2.006997 19 H 1.104717 3.437795 5.320856 1.768148 2.846737 16 17 18 19 16 O 0.000000 17 S 1.458068 0.000000 18 H 4.023604 3.508784 0.000000 19 H 3.578205 2.434726 4.063294 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): 1.9335754 0.8048898 0.6714130 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 345.0520808676 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 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) = -0.767851051478E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 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=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 6 -0.000149345 0.000062303 0.000170566 2 6 -0.000065503 -0.000123890 -0.000141158 3 6 0.000028492 -0.000134415 -0.000249117 4 6 -0.000070041 -0.000122550 -0.000154755 5 6 -0.000180752 0.000058545 0.000138505 6 6 -0.000255778 0.000113915 0.000335491 7 1 -0.000028940 -0.000014056 -0.000159263 8 1 -0.000010676 0.000011679 0.000026618 9 1 -0.000001298 -0.000019819 -0.000020069 10 6 0.000058470 -0.000045841 -0.000396181 11 6 -0.000054292 -0.000229791 -0.000198205 12 1 -0.000018075 0.000013791 0.000020225 13 1 -0.000011576 0.000038071 0.000052702 14 1 -0.000007488 -0.000011554 -0.000039451 15 8 0.000053317 0.000096235 0.000620175 16 8 0.000390784 0.000476131 -0.000180093 17 16 0.000287866 -0.000011683 0.000194240 18 1 0.000046642 -0.000112993 -0.000003276 19 1 -0.000011808 -0.000044077 -0.000016951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620175 RMS 0.000172963 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069122231 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35473 # 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 6 0 -2.980544 0.170262 -0.563720 2 6 0 -1.960233 1.123042 -0.537003 3 6 0 -0.731975 0.824944 0.068449 4 6 0 -0.529401 -0.442413 0.650257 5 6 0 -1.556498 -1.397860 0.613569 6 6 0 -2.776530 -1.090243 0.009210 7 1 0 0.411718 2.357148 1.081204 8 1 0 -3.931555 0.404912 -1.038187 9 1 0 -2.119013 2.098095 -0.996134 10 6 0 0.359464 1.852967 0.093461 11 6 0 0.797191 -0.757155 1.238647 12 1 0 -1.398448 -2.383302 1.047500 13 1 0 -3.569848 -1.835973 -0.022028 14 1 0 0.907245 -1.822943 1.502308 15 8 0 1.679141 1.333996 -0.133808 16 8 0 1.761034 -1.045485 -1.218778 17 16 0 2.066117 -0.290152 -0.009441 18 1 0 0.243841 2.617401 -0.702676 19 1 0 0.981350 -0.185620 2.166145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.425760 1.401447 0.000000 4 C 2.803072 2.430538 1.409160 0.000000 5 C 2.423412 2.800316 2.432664 1.403265 0.000000 6 C 1.399551 2.421429 2.802081 2.424915 1.395835 7 H 4.358404 3.125342 2.163644 2.984788 4.265283 8 H 1.088393 2.157082 3.411507 3.891459 3.408692 9 H 2.155402 1.089376 2.162898 3.419306 3.889636 10 C 3.797241 2.512224 1.499565 2.523662 3.809107 11 C 4.287180 3.780405 2.492138 1.484962 2.518149 12 H 3.408776 3.888535 3.419880 2.163353 1.088289 13 H 2.160021 3.407614 3.891297 3.411494 2.156271 14 H 4.832830 4.589123 3.428455 2.166981 2.653409 15 O 4.822009 3.667712 2.472553 2.940755 4.300113 16 O 4.938594 4.360637 3.372025 3.017131 3.806269 17 S 5.097842 4.299643 3.013108 2.682368 3.839075 18 H 4.050242 2.668052 2.181686 3.433772 4.593043 19 H 4.824461 4.203869 2.890857 2.155511 3.212583 6 7 8 9 10 6 C 0.000000 7 H 4.816492 0.000000 8 H 2.160234 5.212203 0.000000 9 H 3.407131 3.284363 2.480714 0.000000 10 C 4.301632 1.110209 4.668011 2.718484 0.000000 11 C 3.793935 3.142015 5.375445 4.653058 2.883712 12 H 2.156191 5.074417 4.305910 4.977809 4.684701 13 H 1.089240 5.886616 2.486962 4.304730 5.390835 14 H 4.041829 4.230371 5.901816 5.547522 3.974573 15 O 5.074484 2.032106 5.758559 3.969059 1.436152 16 O 4.701004 4.323018 5.877230 4.998643 3.476694 17 S 4.908331 3.306771 6.124826 4.918598 2.741571 18 H 4.834878 1.810564 4.737257 2.436982 1.109758 19 H 4.426327 2.822631 5.895176 4.982732 2.972978 11 12 13 14 15 11 C 0.000000 12 H 2.738927 0.000000 13 H 4.671635 2.481620 0.000000 14 H 1.103419 2.416003 4.729495 0.000000 15 O 2.652241 4.968435 6.132950 3.638539 0.000000 16 O 2.655384 4.111946 5.520451 2.955962 2.616447 17 S 1.840105 4.183493 5.844127 2.444958 1.674238 18 H 3.932246 5.546825 5.902546 5.001872 2.007691 19 H 1.104907 3.427041 5.312736 1.768332 2.843577 16 17 18 19 16 O 0.000000 17 S 1.458116 0.000000 18 H 3.998121 3.500732 0.000000 19 H 3.578405 2.433273 4.078110 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): 1.9392743 0.8020890 0.6694504 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 344.9577536705 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 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) = -0.768762952865E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 6 -0.000121524 0.000057129 0.000147413 2 6 -0.000060317 -0.000105135 -0.000110920 3 6 0.000025725 -0.000108390 -0.000206071 4 6 -0.000060370 -0.000105468 -0.000129258 5 6 -0.000147418 0.000053154 0.000113934 6 6 -0.000208749 0.000097233 0.000280489 7 1 -0.000020928 -0.000023418 -0.000163494 8 1 -0.000007834 0.000010365 0.000023096 9 1 -0.000001862 -0.000016965 -0.000015719 10 6 0.000071236 -0.000033387 -0.000353654 11 6 -0.000044818 -0.000198530 -0.000169657 12 1 -0.000014374 0.000012384 0.000016418 13 1 -0.000006949 0.000033692 0.000043688 14 1 -0.000006292 -0.000007354 -0.000035204 15 8 -0.000000702 0.000093587 0.000543329 16 8 0.000329771 0.000411960 -0.000141821 17 16 0.000237313 -0.000014319 0.000161112 18 1 0.000048224 -0.000116582 0.000013196 19 1 -0.000010133 -0.000039955 -0.000016877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543329 RMS 0.000148733 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086711573 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.62047 # 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 6 0 -2.985979 0.171889 -0.558363 2 6 0 -1.961550 1.120280 -0.540880 3 6 0 -0.731393 0.820574 0.060581 4 6 0 -0.530692 -0.445414 0.645520 5 6 0 -1.562171 -1.396743 0.617926 6 6 0 -2.784374 -1.086811 0.019408 7 1 0 0.397352 2.372197 1.059262 8 1 0 -3.938429 0.408530 -1.028933 9 1 0 -2.118805 2.093982 -1.003462 10 6 0 0.358557 1.850537 0.079789 11 6 0 0.795560 -0.764627 1.232396 12 1 0 -1.405868 -2.380945 1.055339 13 1 0 -3.581176 -1.829085 -0.003552 14 1 0 0.904208 -1.832344 1.489158 15 8 0 1.683628 1.334558 -0.119482 16 8 0 1.769837 -1.034793 -1.223956 17 16 0 2.069588 -0.290064 -0.006662 18 1 0 0.249238 2.600489 -0.731075 19 1 0 0.977741 -0.199479 2.164412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396140 0.000000 3 C 2.426323 1.401735 0.000000 4 C 2.803361 2.430287 1.408958 0.000000 5 C 2.423116 2.799596 2.432555 1.403473 0.000000 6 C 1.399567 2.421200 2.802595 2.425384 1.395730 7 H 4.347988 3.113224 2.163091 2.995227 4.270763 8 H 1.088392 2.157044 3.412023 3.891746 3.408484 9 H 2.155121 1.089407 2.163022 3.419031 3.888946 10 C 3.796185 2.510259 1.499728 2.526303 3.810986 11 C 4.287647 3.781406 2.493511 1.485013 2.517149 12 H 3.408482 3.887836 3.419677 2.163369 1.088308 13 H 2.160086 3.407443 3.891796 3.411934 2.156279 14 H 4.831444 4.588203 3.428411 2.166619 2.651758 15 O 4.832147 3.675705 2.475667 2.942235 4.305692 16 O 4.951453 4.362817 3.368765 3.022374 3.824371 17 S 5.106519 4.304013 3.013890 2.685317 3.847664 18 H 4.049019 2.667354 2.180929 3.432322 4.591173 19 H 4.823121 4.207112 2.896162 2.154736 3.205653 6 7 8 9 10 6 C 0.000000 7 H 4.813461 0.000000 8 H 2.160302 5.197648 0.000000 9 H 3.406858 3.265468 2.480409 0.000000 10 C 4.302286 1.110406 4.666127 2.714778 0.000000 11 C 3.793556 3.166735 5.375924 4.654484 2.891116 12 H 2.155972 5.083697 4.305720 4.977139 4.687252 13 H 1.089217 5.882944 2.487159 4.304510 5.391481 14 H 4.040003 4.256745 5.900291 5.546873 3.980912 15 O 5.083833 2.029935 5.769936 3.977014 1.435881 16 O 4.721175 4.324856 5.891139 4.995937 3.466495 17 S 4.918986 3.319668 6.134276 4.921374 2.741764 18 H 4.833446 1.810901 4.736028 2.436878 1.109901 19 H 4.420623 2.858623 5.893713 4.988385 2.988579 11 12 13 14 15 11 C 0.000000 12 H 2.736808 0.000000 13 H 4.670809 2.481484 0.000000 14 H 1.103518 2.413631 4.727247 0.000000 15 O 2.650060 4.972942 6.143309 3.636549 0.000000 16 O 2.656289 4.134298 5.545596 2.957429 2.615554 17 S 1.839462 4.192663 5.856597 2.444220 1.673646 18 H 3.934169 5.544848 5.901059 5.000843 2.008507 19 H 1.105095 3.416200 5.304659 1.768508 2.840373 16 17 18 19 16 O 0.000000 17 S 1.458176 0.000000 18 H 3.971200 3.491954 0.000000 19 H 3.578575 2.431850 4.093212 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): 1.9449132 0.7994100 0.6675531 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 344.8681115320 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 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) = -0.769542807085E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 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=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 6 -0.000097747 0.000052122 0.000126995 2 6 -0.000054739 -0.000088420 -0.000084935 3 6 0.000024074 -0.000084210 -0.000169174 4 6 -0.000051126 -0.000090018 -0.000107276 5 6 -0.000118347 0.000047445 0.000091856 6 6 -0.000167929 0.000081463 0.000232264 7 1 -0.000013164 -0.000034044 -0.000169781 8 1 -0.000005377 0.000009143 0.000020089 9 1 -0.000002256 -0.000014293 -0.000012017 10 6 0.000084286 -0.000021184 -0.000314905 11 6 -0.000036630 -0.000169706 -0.000143493 12 1 -0.000011181 0.000010887 0.000013066 13 1 -0.000003327 0.000029356 0.000035825 14 1 -0.000005214 -0.000003641 -0.000031118 15 8 -0.000049332 0.000093883 0.000474949 16 8 0.000273087 0.000355845 -0.000109229 17 16 0.000193440 -0.000016901 0.000132571 18 1 0.000050194 -0.000121796 0.000031038 19 1 -0.000008712 -0.000035930 -0.000016726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474949 RMS 0.000128123 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110269000 at pt 142 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88620 # 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 6 0 -2.991265 0.173573 -0.552934 2 6 0 -1.962950 1.117682 -0.544342 3 6 0 -0.730828 0.816314 0.052945 4 6 0 -0.531899 -0.448326 0.640896 5 6 0 -1.567551 -1.395643 0.622070 6 6 0 -2.791830 -1.083456 0.029259 7 1 0 0.383144 2.388167 1.035501 8 1 0 -3.945141 0.412202 -1.019592 9 1 0 -2.118845 2.090132 -1.010079 10 6 0 0.357816 1.848016 0.065434 11 6 0 0.794001 -0.772105 1.226210 12 1 0 -1.412852 -2.378661 1.062753 13 1 0 -3.591870 -1.822408 0.014163 14 1 0 0.901211 -1.841727 1.475969 15 8 0 1.687785 1.335024 -0.104858 16 8 0 1.778291 -1.024054 -1.228973 17 16 0 2.072943 -0.290021 -0.003872 18 1 0 0.255253 2.582240 -0.760765 19 1 0 0.974265 -0.213469 2.162734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396012 0.000000 3 C 2.426887 1.402034 0.000000 4 C 2.803653 2.430037 1.408749 0.000000 5 C 2.422815 2.798868 2.432440 1.403688 0.000000 6 C 1.399587 2.420965 2.803109 2.425856 1.395616 7 H 4.337532 3.100675 2.162653 3.006445 4.277073 8 H 1.088390 2.156999 3.412543 3.892037 3.408268 9 H 2.154831 1.089437 2.163151 3.418755 3.888246 10 C 3.795060 2.508220 1.499903 2.529019 3.812900 11 C 4.288111 3.782450 2.494941 1.485071 2.516091 12 H 3.408186 3.887130 3.419464 2.163385 1.088328 13 H 2.160154 3.407263 3.892290 3.412378 2.156281 14 H 4.830037 4.587284 3.428372 2.166268 2.650080 15 O 4.841823 3.683510 2.478639 2.943379 4.310705 16 O 4.963870 4.364933 3.365404 3.027350 3.841757 17 S 5.114938 4.308383 3.014687 2.688120 3.855827 18 H 4.047808 2.666869 2.180132 3.430538 4.588943 19 H 4.821833 4.210398 2.901552 2.153991 3.198751 6 7 8 9 10 6 C 0.000000 7 H 4.810940 0.000000 8 H 2.160372 5.182846 0.000000 9 H 3.406581 3.245484 2.480099 0.000000 10 C 4.302918 1.110601 4.664148 2.710940 0.000000 11 C 3.793127 3.192569 5.376400 4.655971 2.898740 12 H 2.155747 5.094016 4.305527 4.976462 4.689852 13 H 1.089193 5.879865 2.487355 4.304282 5.392092 14 H 4.038131 4.284205 5.898742 5.546232 3.987367 15 O 5.092542 2.027712 5.780847 3.984978 1.435611 16 O 4.740536 4.326376 5.904603 4.993370 3.455723 17 S 4.929164 3.332928 6.143463 4.924294 2.741836 18 H 4.831789 1.811241 4.734909 2.437349 1.110049 19 H 4.414981 2.896306 5.892301 4.994061 3.004729 11 12 13 14 15 11 C 0.000000 12 H 2.734582 0.000000 13 H 4.669910 2.481346 0.000000 14 H 1.103614 2.411210 4.724937 0.000000 15 O 2.647751 4.976818 6.152910 3.634482 0.000000 16 O 2.657109 4.155762 5.569685 2.958812 2.614780 17 S 1.838804 4.201294 5.868445 2.443497 1.673116 18 H 3.935728 5.542412 5.899305 4.999173 2.009455 19 H 1.105281 3.405340 5.296662 1.768673 2.837061 16 17 18 19 16 O 0.000000 17 S 1.458251 0.000000 18 H 3.942616 3.482351 0.000000 19 H 3.578712 2.430460 4.108505 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): 1.9504864 0.7968688 0.6657336 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 344.7841890715 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 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) = -0.770208242021E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-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 6 -0.000077846 0.000047379 0.000109048 2 6 -0.000048782 -0.000073955 -0.000063546 3 6 0.000023453 -0.000062187 -0.000138288 4 6 -0.000042632 -0.000076392 -0.000088631 5 6 -0.000094071 0.000041878 0.000073151 6 6 -0.000133684 0.000067319 0.000191359 7 1 -0.000005610 -0.000046007 -0.000177798 8 1 -0.000003310 0.000008019 0.000017502 9 1 -0.000002449 -0.000011891 -0.000008999 10 6 0.000097158 -0.000009501 -0.000279843 11 6 -0.000029739 -0.000144178 -0.000120442 12 1 -0.000008562 0.000009418 0.000010276 13 1 -0.000000694 0.000025245 0.000029192 14 1 -0.000004267 -0.000000521 -0.000027391 15 8 -0.000093193 0.000096732 0.000414680 16 8 0.000222965 0.000308186 -0.000082233 17 16 0.000156371 -0.000019040 0.000108206 18 1 0.000052399 -0.000128341 0.000050239 19 1 -0.000007508 -0.000032163 -0.000016485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414680 RMS 0.000111458 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140732318 at pt 188 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.15192 # 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 6 0 -2.996380 0.175302 -0.547445 2 6 0 -1.964417 1.115261 -0.547378 3 6 0 -0.730268 0.812175 0.045556 4 6 0 -0.533010 -0.451141 0.636398 5 6 0 -1.572618 -1.394573 0.625988 6 6 0 -2.798876 -1.080205 0.038732 7 1 0 0.369161 2.405024 1.009817 8 1 0 -3.951665 0.415913 -1.010182 9 1 0 -2.119118 2.086565 -1.015962 10 6 0 0.357276 1.845376 0.050385 11 6 0 0.792521 -0.779557 1.220128 12 1 0 -1.419375 -2.376473 1.069714 13 1 0 -3.601902 -1.815990 0.031054 14 1 0 0.898266 -1.851045 1.462829 15 8 0 1.691601 1.335398 -0.089936 16 8 0 1.786301 -1.013247 -1.233832 17 16 0 2.076172 -0.290030 -0.001073 18 1 0 0.261951 2.562542 -0.791715 19 1 0 0.970924 -0.227511 2.161122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395876 0.000000 3 C 2.427451 1.402339 0.000000 4 C 2.803945 2.429787 1.408535 0.000000 5 C 2.422509 2.798135 2.432322 1.403908 0.000000 6 C 1.399611 2.420727 2.803621 2.426330 1.395495 7 H 4.327077 3.087706 2.162340 3.018449 4.284246 8 H 1.088388 2.156950 3.413064 3.892328 3.408046 9 H 2.154536 1.089466 2.163284 3.418478 3.887542 10 C 3.793884 2.506121 1.500093 2.531800 3.814850 11 C 4.288571 3.783532 2.496421 1.485136 2.514981 12 H 3.407889 3.886421 3.419246 2.163403 1.088350 13 H 2.160223 3.407077 3.892781 3.412823 2.156278 14 H 4.828618 4.586377 3.428341 2.165933 2.648384 15 O 4.851011 3.691095 2.481446 2.944177 4.315138 16 O 4.975723 4.366881 3.361863 3.031984 3.858326 17 S 5.123069 4.312731 3.015483 2.690754 3.863533 18 H 4.046641 2.666652 2.179291 3.428375 4.586315 19 H 4.820591 4.213696 2.906996 2.153279 3.191908 6 7 8 9 10 6 C 0.000000 7 H 4.808981 0.000000 8 H 2.160443 5.167833 0.000000 9 H 3.406301 3.224397 2.479787 0.000000 10 C 4.303540 1.110791 4.662096 2.706990 0.000000 11 C 3.792654 3.219475 5.376870 4.657510 2.906546 12 H 2.155518 5.105406 4.305332 4.975782 4.692498 13 H 1.089169 5.877439 2.487548 4.304048 5.392687 14 H 4.036224 4.312690 5.897178 5.545609 3.993895 15 O 5.100597 2.025439 5.791266 3.992913 1.435337 16 O 4.758966 4.327451 5.917498 4.990852 3.444279 17 S 4.938832 3.346506 6.152356 4.927338 2.741753 18 H 4.829898 1.811581 4.733952 2.438510 1.110201 19 H 4.409425 2.935620 5.890930 4.999718 3.021364 11 12 13 14 15 11 C 0.000000 12 H 2.732261 0.000000 13 H 4.668945 2.481206 0.000000 14 H 1.103708 2.408750 4.722576 0.000000 15 O 2.645307 4.980056 6.161742 3.632338 0.000000 16 O 2.657843 4.176251 5.592591 2.960150 2.614116 17 S 1.838132 4.209357 5.879636 2.442793 1.672665 18 H 3.936831 5.539463 5.897275 4.996760 2.010541 19 H 1.105465 3.394517 5.288781 1.768828 2.833606 16 17 18 19 16 O 0.000000 17 S 1.458342 0.000000 18 H 3.912209 3.471841 0.000000 19 H 3.578817 2.429109 4.123868 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): 1.9559870 0.7944765 0.6640037 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 344.7068649481 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 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) = -0.770777522736E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 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=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-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 6 -0.000061767 0.000042974 0.000093622 2 6 -0.000042628 -0.000061816 -0.000046725 3 6 0.000023660 -0.000042540 -0.000113322 4 6 -0.000035220 -0.000064899 -0.000073239 5 6 -0.000074659 0.000036847 0.000058259 6 6 -0.000106176 0.000055444 0.000157939 7 1 0.000001703 -0.000059089 -0.000186902 8 1 -0.000001646 0.000007011 0.000015295 9 1 -0.000002450 -0.000009828 -0.000006655 10 6 0.000109194 0.000001278 -0.000248693 11 6 -0.000024149 -0.000122642 -0.000101009 12 1 -0.000006527 0.000008085 0.000008075 13 1 0.000001043 0.000021537 0.000023808 14 1 -0.000003464 0.000001973 -0.000024122 15 8 -0.000132282 0.000101498 0.000362227 16 8 0.000181032 0.000268955 -0.000060779 17 16 0.000126274 -0.000020337 0.000088031 18 1 0.000054597 -0.000135636 0.000070394 19 1 -0.000006533 -0.000028815 -0.000016206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362227 RMS 0.000098901 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177875659 at pt 186 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41765 # 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 6 0 -3.001305 0.177071 -0.541919 2 6 0 -1.965926 1.113019 -0.550000 3 6 0 -0.729707 0.808160 0.038425 4 6 0 -0.534024 -0.453858 0.632042 5 6 0 -1.577375 -1.393538 0.629690 6 6 0 -2.805512 -1.077068 0.047816 7 1 0 0.355491 2.422642 0.982199 8 1 0 -3.957977 0.419651 -1.000743 9 1 0 -2.119585 2.083288 -1.021133 10 6 0 0.356967 1.842580 0.034681 11 6 0 0.791124 -0.786959 1.214171 12 1 0 -1.425454 -2.374387 1.076242 13 1 0 -3.611284 -1.809847 0.047107 14 1 0 0.895384 -1.860265 1.449789 15 8 0 1.695052 1.335691 -0.074752 16 8 0 1.793827 -1.002353 -1.238541 17 16 0 2.079271 -0.290088 0.001734 18 1 0 0.269370 2.541340 -0.823776 19 1 0 0.967722 -0.241553 2.159582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395735 0.000000 3 C 2.428010 1.402647 0.000000 4 C 2.804235 2.429541 1.408319 0.000000 5 C 2.422201 2.797404 2.432202 1.404131 0.000000 6 C 1.399638 2.420489 2.804128 2.426802 1.395368 7 H 4.316667 3.074365 2.162156 3.031188 4.292256 8 H 1.088387 2.156896 3.413581 3.892616 3.407819 9 H 2.154238 1.089495 2.163417 3.418201 3.886840 10 C 3.792675 2.503985 1.500300 2.534627 3.816827 11 C 4.289025 3.784645 2.497941 1.485210 2.513831 12 H 3.407593 3.885714 3.419025 2.163421 1.088372 13 H 2.160294 3.406889 3.893266 3.413266 2.156270 14 H 4.827196 4.585484 3.428317 2.165617 2.646683 15 O 4.859673 3.698405 2.484061 2.944627 4.318994 16 O 4.986945 4.368596 3.358099 3.036251 3.874057 17 S 5.130892 4.317029 3.016265 2.693218 3.870787 18 H 4.045557 2.666758 2.178407 3.425793 4.583262 19 H 4.819392 4.216988 2.912468 2.152602 3.185146 6 7 8 9 10 6 C 0.000000 7 H 4.807596 0.000000 8 H 2.160513 5.152674 0.000000 9 H 3.406023 3.202265 2.479474 0.000000 10 C 4.304159 1.110974 4.659997 2.702960 0.000000 11 C 3.792142 3.247326 5.377334 4.659091 2.914475 12 H 2.155286 5.117821 4.305135 4.975104 4.695177 13 H 1.089144 5.875684 2.487739 4.303812 5.393273 14 H 4.034297 4.342052 5.895612 5.545007 4.000436 15 O 5.107984 2.023125 5.801149 4.000749 1.435056 16 O 4.776423 4.327943 5.929747 4.988310 3.432100 17 S 4.947986 3.360303 6.160930 4.930473 2.741477 18 H 4.827778 1.811919 4.733218 2.440465 1.110354 19 H 4.403968 2.976406 5.889598 5.005327 3.038394 11 12 13 14 15 11 C 0.000000 12 H 2.729867 0.000000 13 H 4.667927 2.481064 0.000000 14 H 1.103799 2.406272 4.720181 0.000000 15 O 2.642735 4.982673 6.169803 3.630128 0.000000 16 O 2.658497 4.195769 5.614283 2.961475 2.613544 17 S 1.837446 4.216867 5.890174 2.442112 1.672313 18 H 3.937388 5.535961 5.894976 4.993507 2.011764 19 H 1.105647 3.383770 5.281041 1.768974 2.830010 16 17 18 19 16 O 0.000000 17 S 1.458452 0.000000 18 H 3.879917 3.460374 0.000000 19 H 3.578898 2.427799 4.139156 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): 1.9614120 0.7922361 0.6623707 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 344.6366547215 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 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) = -0.771268982100E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 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=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 6 -0.000049308 0.000039267 0.000080864 2 6 -0.000036881 -0.000052000 -0.000034081 3 6 0.000024539 -0.000025694 -0.000093958 4 6 -0.000029012 -0.000055473 -0.000061064 5 6 -0.000060045 0.000032538 0.000047017 6 6 -0.000085023 0.000046007 0.000131908 7 1 0.000008681 -0.000072781 -0.000196134 8 1 -0.000000397 0.000006152 0.000013467 9 1 -0.000002311 -0.000008137 -0.000004907 10 6 0.000119725 0.000010786 -0.000222045 11 6 -0.000019805 -0.000105438 -0.000085512 12 1 -0.000005033 0.000006958 0.000006430 13 1 0.000002040 0.000018377 0.000019623 14 1 -0.000002818 0.000003872 -0.000021445 15 8 -0.000166220 0.000107272 0.000317349 16 8 0.000148193 0.000237977 -0.000044231 17 16 0.000102939 -0.000020821 0.000072005 18 1 0.000056504 -0.000142856 0.000090653 19 1 -0.000005771 -0.000026006 -0.000015940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317349 RMS 0.000090277 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219653737 at pt 276 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68337 # 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 6 0 -3.006037 0.178878 -0.536379 2 6 0 -1.967454 1.110955 -0.552238 3 6 0 -0.729145 0.804265 0.031555 4 6 0 -0.534952 -0.456487 0.627832 5 6 0 -1.581850 -1.392536 0.633201 6 6 0 -2.811765 -1.074033 0.056529 7 1 0 0.342227 2.440814 0.952720 8 1 0 -3.964063 0.423413 -0.991318 9 1 0 -2.120199 2.080292 -1.025644 10 6 0 0.356907 1.839584 0.018401 11 6 0 0.789808 -0.794306 1.208339 12 1 0 -1.431139 -2.372397 1.082382 13 1 0 -3.620068 -1.803960 0.062367 14 1 0 0.892572 -1.869382 1.436852 15 8 0 1.698105 1.335911 -0.059379 16 8 0 1.800901 -0.991362 -1.243107 17 16 0 2.082249 -0.290185 0.004549 18 1 0 0.277516 2.518641 -0.856699 19 1 0 0.964649 -0.255584 2.158110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395591 0.000000 3 C 2.428558 1.402954 0.000000 4 C 2.804521 2.429300 1.408102 0.000000 5 C 2.421894 2.796681 2.432081 1.404355 0.000000 6 C 1.399667 2.420254 2.804627 2.427267 1.395237 7 H 4.306349 3.060727 2.162099 3.044560 4.301015 8 H 1.088385 2.156839 3.414090 3.892900 3.407591 9 H 2.153941 1.089522 2.163549 3.417929 3.886145 10 C 3.791454 2.501836 1.500523 2.537471 3.818816 11 C 4.289472 3.785782 2.499494 1.485294 2.512653 12 H 3.407301 3.885017 3.418803 2.163442 1.088396 13 H 2.160365 3.406699 3.893741 3.413704 2.156259 14 H 4.825781 4.584608 3.428296 2.165320 2.644995 15 O 4.867772 3.705379 2.486455 2.944740 4.322290 16 O 4.997557 4.370072 3.354128 3.040183 3.889019 17 S 5.138412 4.321261 3.017034 2.695530 3.877629 18 H 4.044603 2.667239 2.177487 3.422765 4.579776 19 H 4.818234 4.220266 2.917954 2.151956 3.178468 6 7 8 9 10 6 C 0.000000 7 H 4.806763 0.000000 8 H 2.160583 5.137443 0.000000 9 H 3.405749 3.179220 2.479165 0.000000 10 C 4.304777 1.111145 4.657882 2.698894 0.000000 11 C 3.791601 3.275923 5.377790 4.660701 2.922453 12 H 2.155053 5.131144 4.304938 4.974436 4.697867 13 H 1.089119 5.874573 2.487925 4.303578 5.393855 14 H 4.032367 4.372076 5.894049 5.544420 4.006915 15 O 5.114703 2.020781 5.810448 4.008393 1.434764 16 O 4.792971 4.327726 5.941363 4.985717 3.419178 17 S 4.956662 3.374176 6.169187 4.933663 2.740970 18 H 4.825448 1.812248 4.732769 2.443303 1.110505 19 H 4.398614 3.018433 5.888305 5.010878 3.055722 11 12 13 14 15 11 C 0.000000 12 H 2.727424 0.000000 13 H 4.666868 2.480920 0.000000 14 H 1.103887 2.403810 4.717775 0.000000 15 O 2.640063 4.984710 6.177100 3.627877 0.000000 16 O 2.659083 4.214408 5.634845 2.962795 2.613041 17 S 1.836750 4.223888 5.900108 2.441452 1.672078 18 H 3.937314 5.531889 5.892429 4.989330 2.013118 19 H 1.105828 3.373112 5.273446 1.769110 2.826318 16 17 18 19 16 O 0.000000 17 S 1.458578 0.000000 18 H 3.845795 3.447944 0.000000 19 H 3.578961 2.426531 4.154221 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): 1.9667670 0.7901399 0.6608339 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 344.5735449670 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 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) = -0.771700339083E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 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=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-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 6 -0.000040294 0.000036301 0.000071034 2 6 -0.000031808 -0.000044249 -0.000024819 3 6 0.000025653 -0.000011718 -0.000079897 4 6 -0.000024114 -0.000048287 -0.000051912 5 6 -0.000049514 0.000029111 0.000038967 6 6 -0.000069691 0.000039108 0.000112572 7 1 0.000015180 -0.000086373 -0.000204483 8 1 0.000000460 0.000005473 0.000012037 9 1 -0.000002101 -0.000006808 -0.000003642 10 6 0.000128195 0.000018635 -0.000200614 11 6 -0.000016584 -0.000092573 -0.000073933 12 1 -0.000004000 0.000006057 0.000005255 13 1 0.000002496 0.000015840 0.000016528 14 1 -0.000002336 0.000005285 -0.000019418 15 8 -0.000194476 0.000113053 0.000279845 16 8 0.000124455 0.000214731 -0.000031822 17 16 0.000085837 -0.000020620 0.000060128 18 1 0.000057860 -0.000149144 0.000109953 19 1 -0.000005218 -0.000023824 -0.000015779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279845 RMS 0.000084997 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262144875 at pt 272 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.94910 # 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 6 0 -3.010590 0.180736 -0.530831 2 6 0 -1.968990 1.109065 -0.554126 3 6 0 -0.728590 0.800479 0.024937 4 6 0 -0.535811 -0.459044 0.623756 5 6 0 -1.586088 -1.391563 0.636549 6 6 0 -2.817688 -1.071075 0.064913 7 1 0 0.329454 2.459285 0.921522 8 1 0 -3.969934 0.427217 -0.981922 9 1 0 -2.120922 2.077569 -1.029555 10 6 0 0.357100 1.836345 0.001644 11 6 0 0.788562 -0.801608 1.202605 12 1 0 -1.436500 -2.370494 1.088182 13 1 0 -3.628339 -1.798281 0.076918 14 1 0 0.889831 -1.878408 1.423971 15 8 0 1.700720 1.336071 -0.043916 16 8 0 1.807624 -0.980281 -1.247527 17 16 0 2.085127 -0.290302 0.007379 18 1 0 0.286358 2.494508 -0.890187 19 1 0 0.961683 -0.269629 2.156692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395446 0.000000 3 C 2.429091 1.403257 0.000000 4 C 2.804803 2.429069 1.407888 0.000000 5 C 2.421591 2.795972 2.431958 1.404577 0.000000 6 C 1.399697 2.420023 2.805110 2.427725 1.395105 7 H 4.296162 3.046879 2.162165 3.058430 4.310399 8 H 1.088383 2.156781 3.414586 3.893181 3.407364 9 H 2.153651 1.089548 2.163677 3.417663 3.885463 10 C 3.790238 2.499702 1.500761 2.540300 3.820795 11 C 4.289914 3.786934 2.501068 1.485389 2.511460 12 H 3.407013 3.884334 3.418581 2.163463 1.088419 13 H 2.160435 3.406511 3.894201 3.414135 2.156246 14 H 4.824376 4.583745 3.428268 2.165039 2.643336 15 O 4.875277 3.711956 2.488603 2.944536 4.325058 16 O 5.007674 4.371382 3.350023 3.043859 3.903354 17 S 5.145666 4.325434 3.017800 2.697723 3.884128 18 H 4.043828 2.668142 2.176535 3.419277 4.575863 19 H 4.817111 4.223527 2.923446 2.151339 3.171862 6 7 8 9 10 6 C 0.000000 7 H 4.806425 0.000000 8 H 2.160651 5.122220 0.000000 9 H 3.405481 3.155431 2.478866 0.000000 10 C 4.305389 1.111303 4.655778 2.694838 0.000000 11 C 3.791042 3.305028 5.378239 4.662328 2.930404 12 H 2.154820 5.145205 4.304742 4.973782 4.700539 13 H 1.089095 5.874040 2.488106 4.303348 5.394432 14 H 4.030449 4.402506 5.892499 5.543841 4.013254 15 O 5.120762 2.018427 5.819122 4.015750 1.434456 16 O 4.808769 4.326705 5.952459 4.983115 3.405559 17 S 4.964928 3.387960 6.177160 4.936891 2.740207 18 H 4.822935 1.812564 4.732666 2.447092 1.110651 19 H 4.393348 3.061427 5.887048 5.016370 3.073253 11 12 13 14 15 11 C 0.000000 12 H 2.724958 0.000000 13 H 4.665784 2.480774 0.000000 14 H 1.103973 2.401399 4.715382 0.000000 15 O 2.637332 4.986223 6.183658 3.625618 0.000000 16 O 2.659616 4.232324 5.654465 2.964098 2.612584 17 S 1.836050 4.230507 5.909529 2.440809 1.671972 18 H 3.936543 5.527244 5.889668 4.984165 2.014589 19 H 1.106008 3.362533 5.265979 1.769240 2.822610 16 17 18 19 16 O 0.000000 17 S 1.458721 0.000000 18 H 3.810000 3.434583 0.000000 19 H 3.579015 2.425305 4.168932 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): 1.9720679 0.7881701 0.6593835 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 344.5169691696 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 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) = -0.772088046847E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 6 -0.000034312 0.000034330 0.000064169 2 6 -0.000027786 -0.000038287 -0.000018090 3 6 0.000026753 -0.000000676 -0.000070524 4 6 -0.000020431 -0.000043113 -0.000045537 5 6 -0.000042466 0.000026511 0.000033408 6 6 -0.000059205 0.000034436 0.000099102 7 1 0.000021061 -0.000099163 -0.000211176 8 1 0.000000991 0.000004990 0.000011024 9 1 -0.000001882 -0.000005787 -0.000002738 10 6 0.000134327 0.000024512 -0.000184926 11 6 -0.000014313 -0.000083770 -0.000065975 12 1 -0.000003336 0.000005363 0.000004446 13 1 0.000002590 0.000013914 0.000014364 14 1 -0.000002006 0.000006345 -0.000018035 15 8 -0.000216815 0.000118011 0.000249433 16 8 0.000109018 0.000198439 -0.000022773 17 16 0.000074172 -0.000019885 0.000052313 18 1 0.000058505 -0.000153869 0.000127320 19 1 -0.000004864 -0.000022302 -0.000015803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249433 RMS 0.000082204 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300703429 at pt 359 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21483 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 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 6 0 -2.820325 0.158508 -0.748005 2 6 0 -1.980055 1.183224 -0.479155 3 6 0 -0.805959 1.011819 0.374694 4 6 0 -0.531286 -0.326041 0.904018 5 6 0 -1.470073 -1.393667 0.560486 6 6 0 -2.556653 -1.162935 -0.211478 7 1 0 0.847656 2.051231 1.313056 8 1 0 -3.703041 0.286545 -1.370840 9 1 0 -2.154098 2.181309 -0.882369 10 6 0 0.070847 2.040123 0.556338 11 6 0 0.625301 -0.610834 1.579982 12 1 0 -1.256452 -2.385545 0.957907 13 1 0 -3.260965 -1.957586 -0.457873 14 1 0 0.860325 -1.616534 1.904180 15 8 0 1.741636 1.136390 -0.436756 16 8 0 1.777355 -1.375410 -1.139799 17 16 0 2.028620 -0.271028 -0.276212 18 1 0 -0.006782 2.972522 0.010880 19 1 0 1.205104 0.141029 2.102427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352175 0.000000 3 C 2.458915 1.461827 0.000000 4 C 2.864204 2.507983 1.464752 0.000000 5 C 2.438150 2.825119 2.502384 1.462586 0.000000 6 C 1.450377 2.430756 2.852731 2.459030 1.352709 7 H 4.613508 3.458527 2.166874 2.778527 4.219662 8 H 1.087889 2.137244 3.459189 3.950983 3.396951 9 H 2.133925 1.090434 2.182978 3.480158 3.915376 10 C 3.687908 2.452086 1.363523 2.466207 3.763690 11 C 4.228918 3.774463 2.476737 1.369572 2.458209 12 H 3.439191 3.914698 3.476372 2.184107 1.089679 13 H 2.180870 3.392030 3.941774 3.459456 2.135967 14 H 4.871555 4.646148 3.467574 2.145292 2.699248 15 O 4.675962 3.722228 2.676604 3.017044 4.208414 16 O 4.862619 4.593603 3.829629 3.257021 3.665664 17 S 4.890742 4.269135 3.178712 2.819412 3.768452 18 H 4.051001 2.708418 2.148349 3.457357 4.637552 19 H 4.932479 4.230364 2.790648 2.160877 3.448107 6 7 8 9 10 6 C 0.000000 7 H 4.923858 0.000000 8 H 2.181586 5.570121 0.000000 9 H 3.434547 3.721201 2.495588 0.000000 10 C 4.213416 1.084517 4.585988 2.653336 0.000000 11 C 3.693098 2.684637 5.314807 4.645890 2.895313 12 H 2.133719 4.923249 4.306846 5.004852 4.637836 13 H 1.090063 6.007293 2.462735 4.305323 5.302007 14 H 4.044440 3.715116 5.930579 5.592425 3.976317 15 O 4.879849 2.167482 5.589209 4.057977 2.143480 16 O 4.437403 4.315403 5.731510 5.307809 4.177908 17 S 4.671660 3.051775 5.861828 4.886360 3.141247 18 H 4.863464 1.809559 4.773463 2.456599 1.083014 19 H 4.604920 2.097558 6.014536 4.935179 2.698794 11 12 13 14 15 11 C 0.000000 12 H 2.660370 0.000000 13 H 4.590170 2.491115 0.000000 14 H 1.082486 2.442858 4.762420 0.000000 15 O 2.892443 4.830904 5.882104 3.719581 0.000000 16 O 3.051068 3.824229 5.117482 3.188243 2.608578 17 S 2.351643 4.097063 5.554925 2.815921 1.445323 18 H 3.962581 5.582778 5.925825 5.039434 2.574631 19 H 1.083706 3.708471 5.559235 1.802000 2.779579 16 17 18 19 16 O 0.000000 17 S 1.424281 0.000000 18 H 4.838565 3.840039 0.000000 19 H 3.624788 2.550665 3.722982 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): 1.6487308 0.8073706 0.6867526 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 340.6965847072 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= 0.012930 0.005899 0.008280 Rot= 0.999984 -0.005553 -0.000730 0.000335 Ang= -0.64 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) = -0.553544262414E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-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 6 -0.000065541 -0.000145227 -0.000079170 2 6 -0.000115568 0.000090506 0.000045985 3 6 -0.000462738 -0.000009674 0.000171990 4 6 -0.000350036 0.000119239 0.000081895 5 6 0.000061459 -0.000032094 0.000014178 6 6 -0.000049360 -0.000014181 -0.000110278 7 1 -0.000147521 0.000059843 -0.000109468 8 1 0.000004115 -0.000016270 -0.000018462 9 1 -0.000020021 -0.000000996 -0.000010382 10 6 -0.000875628 0.000839741 0.000970760 11 6 -0.000619333 0.000088822 0.001214873 12 1 0.000002018 -0.000007885 -0.000010359 13 1 0.000004416 -0.000005232 -0.000012995 14 1 -0.000088823 0.000012503 0.000134986 15 8 0.001658990 -0.000082050 -0.000837093 16 8 0.000205721 -0.000367549 -0.000121329 17 16 0.001138976 -0.000568672 -0.001534324 18 1 -0.000209235 0.000092886 0.000213957 19 1 -0.000071890 -0.000053711 -0.000004765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658990 RMS 0.000469080 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 = 0.000002905 at pt 18 Maximum DWI gradient std dev = 0.072225440 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # 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 6 0 -2.820758 0.158250 -0.749164 2 6 0 -1.983095 1.183565 -0.479305 3 6 0 -0.808577 1.015331 0.377301 4 6 0 -0.532301 -0.325731 0.907197 5 6 0 -1.470728 -1.394434 0.559756 6 6 0 -2.556306 -1.164177 -0.212145 7 1 0 0.847727 2.052745 1.307415 8 1 0 -3.702768 0.284338 -1.373511 9 1 0 -2.157369 2.181449 -0.883034 10 6 0 0.055041 2.048569 0.567938 11 6 0 0.613979 -0.609627 1.593920 12 1 0 -1.256191 -2.386369 0.956708 13 1 0 -3.260295 -1.958653 -0.459818 14 1 0 0.850422 -1.614317 1.919502 15 8 0 1.757719 1.132543 -0.444098 16 8 0 1.779299 -1.378797 -1.140993 17 16 0 2.033743 -0.272255 -0.283480 18 1 0 -0.031669 2.986495 0.033834 19 1 0 1.204549 0.143500 2.101605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351212 0.000000 3 C 2.460159 1.463410 0.000000 4 C 2.866149 2.511009 1.468185 0.000000 5 C 2.438582 2.826349 2.505733 1.464065 0.000000 6 C 1.451598 2.431427 2.855215 2.460186 1.351788 7 H 4.612636 3.458525 2.164413 2.778813 4.221051 8 H 1.087956 2.136700 3.460640 3.952932 3.396734 9 H 2.133387 1.090477 2.183464 3.483063 3.916638 10 C 3.684872 2.449275 1.360059 2.469285 3.765940 11 C 4.228132 3.776055 2.478773 1.366068 2.455895 12 H 3.439907 3.915987 3.479602 2.184650 1.089740 13 H 2.181329 3.391925 3.944144 3.460797 2.135515 14 H 4.872508 4.648789 3.470693 2.144093 2.699072 15 O 4.690924 3.741328 2.697093 3.032614 4.220924 16 O 4.865858 4.599907 3.838511 3.263054 3.668169 17 S 4.895751 4.277002 3.189559 2.829337 3.775135 18 H 4.048589 2.705907 2.146402 3.461825 4.641123 19 H 4.932566 4.231302 2.790339 2.159499 3.449587 6 7 8 9 10 6 C 0.000000 7 H 4.923930 0.000000 8 H 2.182050 5.569706 0.000000 9 H 3.435470 3.720919 2.495567 0.000000 10 C 4.213003 1.084065 4.582888 2.649100 0.000000 11 C 3.690542 2.687926 5.314049 4.648201 2.903629 12 H 2.133136 4.924957 4.306778 5.006169 4.641029 13 H 1.090016 6.007518 2.462038 4.305346 5.301468 14 H 4.043802 3.717796 5.931303 5.595432 3.984482 15 O 4.892804 2.177764 5.603586 4.076860 2.182300 16 O 4.439177 4.317176 5.733511 5.314062 4.200042 17 S 4.676447 3.056666 5.865622 4.893419 3.166449 18 H 4.864398 1.807549 4.770664 2.450989 1.082816 19 H 4.605159 2.098399 6.014818 4.935970 2.702368 11 12 13 14 15 11 C 0.000000 12 H 2.657139 0.000000 13 H 4.587778 2.491168 0.000000 14 H 1.082271 2.441486 4.762113 0.000000 15 O 2.914929 4.840315 5.893742 3.735643 0.000000 16 O 3.070723 3.824886 5.118373 3.207010 2.606330 17 S 2.377852 4.102586 5.558945 2.838047 1.440640 18 H 3.972760 5.587380 5.926399 5.049881 2.620585 19 H 1.083383 3.710293 5.560105 1.802357 2.786540 16 17 18 19 16 O 0.000000 17 S 1.422851 0.000000 18 H 4.869866 3.871183 0.000000 19 H 3.627970 2.559110 3.726464 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): 1.6395951 0.8037492 0.6844409 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 340.3041068696 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000391 0.000183 0.000271 Rot= 1.000000 -0.000031 0.000032 -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) = -0.585255693181E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 6 -0.000083997 -0.000131719 -0.000138713 2 6 -0.000306318 0.000087280 0.000048764 3 6 -0.000533565 0.000215840 0.000316203 4 6 -0.000347724 0.000139940 0.000271917 5 6 -0.000001079 -0.000062083 -0.000033725 6 6 -0.000010732 -0.000095307 -0.000142020 7 1 -0.000112325 0.000059296 -0.000098238 8 1 0.000005717 -0.000024921 -0.000028915 9 1 -0.000035846 0.000000228 -0.000007929 10 6 -0.001667462 0.001155532 0.001450799 11 6 -0.001197048 0.000186839 0.001785551 12 1 0.000003565 -0.000008993 -0.000014366 13 1 0.000008875 -0.000010992 -0.000022819 14 1 -0.000126237 0.000025251 0.000192002 15 8 0.002653288 -0.000390683 -0.001231098 16 8 0.000330694 -0.000593759 -0.000202283 17 16 0.001772599 -0.000644121 -0.002448404 18 1 -0.000288825 0.000115275 0.000298927 19 1 -0.000063581 -0.000022902 0.000004347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653288 RMS 0.000734375 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 = 0.000001790 at pt 14 Maximum DWI gradient std dev = 0.039726684 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # 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 6 0 -2.821299 0.157812 -0.750371 2 6 0 -1.986350 1.183932 -0.479138 3 6 0 -0.811637 1.018663 0.380075 4 6 0 -0.533731 -0.325138 0.910339 5 6 0 -1.471369 -1.395036 0.559095 6 6 0 -2.555971 -1.165418 -0.213025 7 1 0 0.846607 2.054995 1.302876 8 1 0 -3.702435 0.282011 -1.376432 9 1 0 -2.161013 2.181599 -0.883330 10 6 0 0.039730 2.056701 0.579426 11 6 0 0.602807 -0.607961 1.607745 12 1 0 -1.255795 -2.387042 0.955452 13 1 0 -3.259335 -1.959937 -0.462134 14 1 0 0.839765 -1.611552 1.935686 15 8 0 1.773928 1.129154 -0.451223 16 8 0 1.781314 -1.382484 -1.142295 17 16 0 2.039070 -0.273690 -0.290919 18 1 0 -0.056932 3.000169 0.057294 19 1 0 1.202946 0.146182 2.101890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350418 0.000000 3 C 2.461242 1.464756 0.000000 4 C 2.867780 2.513570 1.471126 0.000000 5 C 2.438924 2.827403 2.508633 1.465340 0.000000 6 C 1.452611 2.432022 2.857390 2.461193 1.351020 7 H 4.611795 3.458318 2.162248 2.779289 4.222432 8 H 1.088016 2.136246 3.461890 3.954571 3.396529 9 H 2.132925 1.090513 2.183902 3.485545 3.917718 10 C 3.682339 2.446892 1.357236 2.472148 3.768066 11 C 4.227485 3.777525 2.480672 1.363116 2.453847 12 H 3.440482 3.917092 3.482407 2.185145 1.089792 13 H 2.181701 3.391857 3.946214 3.461961 2.135145 14 H 4.873288 4.651131 3.473483 2.143056 2.698744 15 O 4.706284 3.760780 2.718164 3.048623 4.233702 16 O 4.869309 4.606687 3.847924 3.269667 3.670809 17 S 4.901069 4.285334 3.201084 2.839889 3.781947 18 H 4.046361 2.703540 2.144792 3.465932 4.644380 19 H 4.932553 4.232049 2.790057 2.158236 3.450729 6 7 8 9 10 6 C 0.000000 7 H 4.924079 0.000000 8 H 2.182418 5.569196 0.000000 9 H 3.436252 3.720390 2.495509 0.000000 10 C 4.212801 1.083713 4.580251 2.645472 0.000000 11 C 3.688339 2.691415 5.313424 4.650355 2.911172 12 H 2.132642 4.926711 4.306690 5.007297 4.643988 13 H 1.089971 6.007803 2.461425 4.305350 5.301138 14 H 4.043144 3.720761 5.931887 5.598170 3.991939 15 O 4.906101 2.189514 5.618204 4.096110 2.220366 16 O 4.441025 4.320741 5.735579 5.320874 4.222018 17 S 4.681415 3.063482 5.869584 4.901030 3.191486 18 H 4.865222 1.805882 4.767981 2.445810 1.082634 19 H 4.605278 2.099754 6.014976 4.936667 2.705744 11 12 13 14 15 11 C 0.000000 12 H 2.654245 0.000000 13 H 4.585672 2.491213 0.000000 14 H 1.082076 2.440002 4.761673 0.000000 15 O 2.937421 4.849906 5.905620 3.752528 0.000000 16 O 3.090548 3.825404 5.119006 3.226912 2.604988 17 S 2.404062 4.108020 5.562899 2.861115 1.436652 18 H 3.982180 5.591601 5.926875 5.059682 2.666709 19 H 1.083087 3.711731 5.560748 1.802540 2.794753 16 17 18 19 16 O 0.000000 17 S 1.421515 0.000000 18 H 4.901613 3.902900 0.000000 19 H 3.632639 2.569228 3.730001 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): 1.6304675 0.8000257 0.6820504 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 339.9042926843 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 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) = -0.627854556461E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 6 -0.000109785 -0.000149318 -0.000178073 2 6 -0.000443083 0.000090013 0.000093117 3 6 -0.000631887 0.000321289 0.000415769 4 6 -0.000400474 0.000183080 0.000373577 5 6 -0.000033728 -0.000057309 -0.000050818 6 6 0.000008199 -0.000141162 -0.000187928 7 1 -0.000110371 0.000065014 -0.000081778 8 1 0.000006990 -0.000031094 -0.000037598 9 1 -0.000049116 0.000000975 -0.000002191 10 6 -0.002031471 0.001286328 0.001705626 11 6 -0.001493528 0.000303133 0.002086989 12 1 0.000005942 -0.000007849 -0.000017112 13 1 0.000014652 -0.000016802 -0.000032508 14 1 -0.000153191 0.000040099 0.000229948 15 8 0.003222510 -0.000469706 -0.001407537 16 8 0.000411736 -0.000772545 -0.000267577 17 16 0.002190529 -0.000767130 -0.003007553 18 1 -0.000333044 0.000126401 0.000346739 19 1 -0.000070879 -0.000003417 0.000018909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222510 RMS 0.000887891 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 = 0.000001223 at pt 14 Maximum DWI gradient std dev = 0.022569392 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79705 # 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 6 0 -2.821975 0.157188 -0.751632 2 6 0 -1.989912 1.184332 -0.478599 3 6 0 -0.815186 1.021860 0.383048 4 6 0 -0.535604 -0.324235 0.913494 5 6 0 -1.472014 -1.395461 0.558506 6 6 0 -2.555622 -1.166692 -0.214159 7 1 0 0.844272 2.057797 1.299595 8 1 0 -3.702078 0.279540 -1.379602 9 1 0 -2.165185 2.181796 -0.883105 10 6 0 0.024946 2.064433 0.590778 11 6 0 0.591784 -0.605724 1.621395 12 1 0 -1.255260 -2.387536 0.954170 13 1 0 -3.258014 -1.961492 -0.464918 14 1 0 0.828534 -1.608103 1.952570 15 8 0 1.790314 1.126183 -0.458053 16 8 0 1.783418 -1.386483 -1.143721 17 16 0 2.044609 -0.275335 -0.298548 18 1 0 -0.082096 3.013300 0.080923 19 1 0 1.200291 0.149285 2.103187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349778 0.000000 3 C 2.462185 1.465884 0.000000 4 C 2.869129 2.515693 1.473605 0.000000 5 C 2.439175 2.828275 2.511105 1.466426 0.000000 6 C 1.453437 2.432544 2.859289 2.462074 1.350390 7 H 4.610988 3.457964 2.160330 2.779786 4.223670 8 H 1.088070 2.135876 3.462963 3.955930 3.396333 9 H 2.132533 1.090541 2.184283 3.487620 3.918609 10 C 3.680300 2.444954 1.354966 2.474691 3.769987 11 C 4.226943 3.778814 2.482358 1.360649 2.452077 12 H 3.440927 3.918007 3.484799 2.185582 1.089837 13 H 2.182004 3.391826 3.948018 3.462968 2.134850 14 H 4.873928 4.653162 3.475906 2.142165 2.698361 15 O 4.722113 3.780729 2.739884 3.065086 4.246748 16 O 4.873017 4.614054 3.857963 3.276945 3.673622 17 S 4.906730 4.294230 3.213365 2.851129 3.788914 18 H 4.044436 2.701472 2.143487 3.469580 4.647272 19 H 4.932411 4.232534 2.789698 2.157064 3.451594 6 7 8 9 10 6 C 0.000000 7 H 4.924232 0.000000 8 H 2.182706 5.568626 0.000000 9 H 3.436903 3.719729 2.495421 0.000000 10 C 4.212770 1.083402 4.578094 2.642495 0.000000 11 C 3.686477 2.694745 5.312902 4.652276 2.917742 12 H 2.132227 4.928320 4.306588 5.008227 4.646612 13 H 1.089928 6.008073 2.460907 4.305345 5.300981 14 H 4.042533 3.723634 5.932369 5.600602 3.998469 15 O 4.919748 2.202777 5.633154 4.115939 2.257628 16 O 4.442933 4.326067 5.737764 5.328414 4.243763 17 S 4.686552 3.072194 5.873753 4.909334 3.216279 18 H 4.865978 1.804524 4.765590 2.441313 1.082478 19 H 4.605299 2.101173 6.014982 4.937152 2.708618 11 12 13 14 15 11 C 0.000000 12 H 2.651719 0.000000 13 H 4.583858 2.491254 0.000000 14 H 1.081892 2.438548 4.761198 0.000000 15 O 2.959743 4.859641 5.917719 3.769940 0.000000 16 O 3.110537 3.825809 5.119321 3.247758 2.604549 17 S 2.430234 4.113373 5.566743 2.884899 1.433304 18 H 3.990552 5.595346 5.927306 5.068498 2.712494 19 H 1.082794 3.712874 5.561208 1.802582 2.803999 16 17 18 19 16 O 0.000000 17 S 1.420278 0.000000 18 H 4.933354 3.934716 0.000000 19 H 3.638823 2.580990 3.733183 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): 1.6214066 0.7961933 0.6795769 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 339.4983878185 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 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) = -0.675963599309E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-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 6 -0.000133525 -0.000166622 -0.000200874 2 6 -0.000546539 0.000091402 0.000148492 3 6 -0.000711418 0.000375592 0.000483057 4 6 -0.000451609 0.000226199 0.000434704 5 6 -0.000054508 -0.000038095 -0.000054730 6 6 0.000025819 -0.000170661 -0.000232578 7 1 -0.000110118 0.000068487 -0.000058631 8 1 0.000007465 -0.000034834 -0.000042990 9 1 -0.000060207 0.000002024 0.000005902 10 6 -0.002163456 0.001291119 0.001794847 11 6 -0.001622861 0.000414729 0.002183729 12 1 0.000008173 -0.000005443 -0.000018128 13 1 0.000020890 -0.000021728 -0.000041124 14 1 -0.000167100 0.000053537 0.000247738 15 8 0.003500549 -0.000481415 -0.001437790 16 8 0.000459867 -0.000884477 -0.000313831 17 16 0.002422326 -0.000856135 -0.003293972 18 1 -0.000345246 0.000122627 0.000362635 19 1 -0.000078500 0.000013695 0.000033543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500549 RMS 0.000959402 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015866165 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06276 # 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 6 0 -2.822792 0.156403 -0.752941 2 6 0 -1.993827 1.184775 -0.477687 3 6 0 -0.819222 1.024970 0.386233 4 6 0 -0.537900 -0.323032 0.916711 5 6 0 -1.472668 -1.395716 0.557987 6 6 0 -2.555223 -1.168015 -0.215560 7 1 0 0.840843 2.060992 1.297534 8 1 0 -3.701739 0.276932 -1.382965 9 1 0 -2.169958 2.182075 -0.882281 10 6 0 0.010635 2.071753 0.601962 11 6 0 0.580915 -0.602907 1.634792 12 1 0 -1.254597 -2.387846 0.952894 13 1 0 -3.256290 -1.963327 -0.468214 14 1 0 0.816963 -1.603974 1.969853 15 8 0 1.806900 1.123507 -0.464573 16 8 0 1.785613 -1.390730 -1.145275 17 16 0 2.050341 -0.277169 -0.306331 18 1 0 -0.106793 3.025715 0.104343 19 1 0 1.196699 0.152892 2.105341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349259 0.000000 3 C 2.463011 1.466831 0.000000 4 C 2.870249 2.517449 1.475689 0.000000 5 C 2.439353 2.828986 2.513208 1.467354 0.000000 6 C 1.454116 2.433002 2.860950 2.462849 1.349869 7 H 4.610221 3.457531 2.158617 2.780202 4.224701 8 H 1.088119 2.135573 3.463889 3.957062 3.396145 9 H 2.132198 1.090562 2.184607 3.489348 3.919334 10 C 3.678674 2.443407 1.353128 2.476883 3.771666 11 C 4.226470 3.779904 2.483802 1.358572 2.450564 12 H 3.441266 3.918756 3.486828 2.185960 1.089875 13 H 2.182256 3.391821 3.949595 3.463846 2.134614 14 H 4.874460 4.654902 3.477974 2.141396 2.697990 15 O 4.738407 3.801244 2.762263 3.081965 4.260010 16 O 4.876981 4.622020 3.868629 3.284886 3.676618 17 S 4.912726 4.303712 3.226392 2.863027 3.796023 18 H 4.042838 2.699762 2.142428 3.472736 4.649781 19 H 4.932150 4.232762 2.789227 2.155963 3.452247 6 7 8 9 10 6 C 0.000000 7 H 4.924347 0.000000 8 H 2.182935 5.568033 0.000000 9 H 3.437448 3.719030 2.495317 0.000000 10 C 4.212845 1.083135 4.576356 2.640102 0.000000 11 C 3.684903 2.697714 5.312448 4.653933 2.923314 12 H 2.131877 4.929685 4.306481 5.008985 4.648869 13 H 1.089886 6.008286 2.460477 4.305337 5.300938 14 H 4.041996 3.726198 5.932779 5.602726 4.004030 15 O 4.933680 2.217468 5.648472 4.136478 2.294174 16 O 4.444865 4.332931 5.740089 5.336726 4.265228 17 S 4.691808 3.082574 5.878145 4.918387 3.240807 18 H 4.866674 1.803444 4.763563 2.437582 1.082338 19 H 4.605246 2.102386 6.014845 4.937393 2.710890 11 12 13 14 15 11 C 0.000000 12 H 2.649546 0.000000 13 H 4.582306 2.491293 0.000000 14 H 1.081720 2.437216 4.760746 0.000000 15 O 2.981758 4.869453 5.929963 3.787553 0.000000 16 O 3.130612 3.826150 5.119284 3.269217 2.604841 17 S 2.456273 4.118642 5.570428 2.909062 1.430454 18 H 3.997764 5.598583 5.927705 5.076167 2.757586 19 H 1.082514 3.713803 5.561536 1.802535 2.814053 16 17 18 19 16 O 0.000000 17 S 1.419129 0.000000 18 H 4.964648 3.966223 0.000000 19 H 3.646380 2.594189 3.735799 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): 1.6124800 0.7922628 0.6770274 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 339.0889172254 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 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) = -0.725968223747E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-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 6 -0.000154222 -0.000179797 -0.000210436 2 6 -0.000623506 0.000092933 0.000204367 3 6 -0.000771837 0.000397524 0.000525345 4 6 -0.000495678 0.000264192 0.000469400 5 6 -0.000066688 -0.000013983 -0.000050730 6 6 0.000044004 -0.000188785 -0.000272670 7 1 -0.000110610 0.000069249 -0.000034787 8 1 0.000007084 -0.000036716 -0.000045414 9 1 -0.000069440 0.000003339 0.000014963 10 6 -0.002151278 0.001223415 0.001776301 11 6 -0.001640112 0.000510191 0.002146742 12 1 0.000009990 -0.000002604 -0.000017835 13 1 0.000027082 -0.000025594 -0.000048506 14 1 -0.000170083 0.000064437 0.000249711 15 8 0.003583319 -0.000465210 -0.001380495 16 8 0.000483740 -0.000937832 -0.000345911 17 16 0.002518375 -0.000914141 -0.003380590 18 1 -0.000335474 0.000111332 0.000355072 19 1 -0.000084666 0.000028050 0.000045472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583319 RMS 0.000975599 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= -0.0002768368 Current lowest Hessian eigenvalue = 0.0000116102 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012439576 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32847 # 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 6 0 -2.823760 0.155476 -0.754287 2 6 0 -1.998135 1.185273 -0.476396 3 6 0 -0.823749 1.028035 0.389641 4 6 0 -0.540606 -0.321535 0.920033 5 6 0 -1.473334 -1.395812 0.557537 6 6 0 -2.554739 -1.169399 -0.217240 7 1 0 0.836419 2.064458 1.296634 8 1 0 -3.701461 0.274190 -1.386464 9 1 0 -2.175407 2.182467 -0.880793 10 6 0 -0.003252 2.078668 0.612939 11 6 0 0.570215 -0.599516 1.647872 12 1 0 -1.253812 -2.387974 0.951649 13 1 0 -3.254121 -1.965447 -0.472067 14 1 0 0.805274 -1.599184 1.987253 15 8 0 1.823709 1.121026 -0.470777 16 8 0 1.787901 -1.395163 -1.146969 17 16 0 2.056252 -0.279186 -0.314222 18 1 0 -0.130741 3.037313 0.127220 19 1 0 1.192270 0.157058 2.108211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348837 0.000000 3 C 2.463732 1.467626 0.000000 4 C 2.871181 2.518904 1.477439 0.000000 5 C 2.439473 2.829564 2.514991 1.468146 0.000000 6 C 1.454677 2.433403 2.862403 2.463533 1.349437 7 H 4.609490 3.457065 2.157073 2.780466 4.225481 8 H 1.088163 2.135325 3.464687 3.958007 3.395968 9 H 2.131914 1.090577 2.184879 3.490785 3.919921 10 C 3.677396 2.442204 1.351631 2.478716 3.773092 11 C 4.226044 3.780794 2.484995 1.356814 2.449287 12 H 3.441525 3.919365 3.488542 2.186283 1.089908 13 H 2.182470 3.391837 3.950972 3.464614 2.134426 14 H 4.874911 4.656379 3.479706 2.140733 2.697684 15 O 4.755170 3.822388 2.785319 3.099245 4.273452 16 O 4.881198 4.630592 3.879919 3.293496 3.679808 17 S 4.919055 4.313814 3.240162 2.875560 3.803260 18 H 4.041583 2.698438 2.141570 3.475400 4.651916 19 H 4.931774 4.232741 2.788622 2.154919 3.452743 6 7 8 9 10 6 C 0.000000 7 H 4.924388 0.000000 8 H 2.183118 5.567443 0.000000 9 H 3.437907 3.718361 2.495208 0.000000 10 C 4.212983 1.082908 4.574986 2.638231 0.000000 11 C 3.683578 2.700183 5.312040 4.655321 2.927904 12 H 2.131581 4.930743 4.306376 5.009602 4.650755 13 H 1.089846 6.008407 2.460124 4.305330 5.300967 14 H 4.041558 3.728296 5.933140 5.604554 4.008622 15 O 4.947842 2.233506 5.664196 4.157848 2.330087 16 O 4.446784 4.341140 5.742576 5.345848 4.286375 17 S 4.697140 3.094433 5.882787 4.928252 3.265067 18 H 4.867325 1.802602 4.761946 2.434648 1.082209 19 H 4.605137 2.103202 6.014571 4.937375 2.712507 11 12 13 14 15 11 C 0.000000 12 H 2.647713 0.000000 13 H 4.580988 2.491332 0.000000 14 H 1.081558 2.436083 4.760367 0.000000 15 O 3.003363 4.879295 5.942279 3.805084 0.000000 16 O 3.150707 3.826472 5.118857 3.290977 2.605710 17 S 2.482082 4.123826 5.573908 2.933279 1.427998 18 H 4.003779 5.601314 5.928090 5.082612 2.801719 19 H 1.082251 3.714585 5.561767 1.802438 2.824735 16 17 18 19 16 O 0.000000 17 S 1.418057 0.000000 18 H 4.995156 3.997120 0.000000 19 H 3.655183 2.608630 3.737720 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): 1.6037378 0.7882433 0.6744055 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 338.6776910322 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 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) = -0.775518754585E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 6 -0.000171226 -0.000186999 -0.000209401 2 6 -0.000679105 0.000094681 0.000254541 3 6 -0.000812844 0.000400327 0.000548214 4 6 -0.000529023 0.000293908 0.000486656 5 6 -0.000072882 0.000009527 -0.000042752 6 6 0.000062999 -0.000198858 -0.000305826 7 1 -0.000109998 0.000067591 -0.000013095 8 1 0.000005964 -0.000037188 -0.000045354 9 1 -0.000076924 0.000004750 0.000023963 10 6 -0.002055744 0.001119110 0.001688944 11 6 -0.001585961 0.000583219 0.002026633 12 1 0.000011339 0.000000183 -0.000016689 13 1 0.000032880 -0.000028322 -0.000054524 14 1 -0.000164668 0.000072153 0.000240034 15 8 0.003537590 -0.000442499 -0.001275458 16 8 0.000489462 -0.000943064 -0.000368245 17 16 0.002518725 -0.000945412 -0.003323175 18 1 -0.000312189 0.000097238 0.000331666 19 1 -0.000088396 0.000039655 0.000053870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537590 RMS 0.000955499 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010545745 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59419 # 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 6 0 -2.824888 0.154426 -0.755651 2 6 0 -2.002872 1.185836 -0.474721 3 6 0 -0.828768 1.031088 0.393279 4 6 0 -0.543711 -0.319757 0.923492 5 6 0 -1.474009 -1.395760 0.557155 6 6 0 -2.554143 -1.170855 -0.219207 7 1 0 0.831096 2.068114 1.296803 8 1 0 -3.701287 0.271322 -1.390037 9 1 0 -2.181595 2.182996 -0.878591 10 6 0 -0.016761 2.085203 0.623661 11 6 0 0.559700 -0.595573 1.660577 12 1 0 -1.252910 -2.387927 0.950451 13 1 0 -3.251469 -1.967856 -0.476513 14 1 0 0.793669 -1.593778 2.004502 15 8 0 1.840757 1.118652 -0.476671 16 8 0 1.790277 -1.399716 -1.148826 17 16 0 2.062331 -0.281383 -0.322168 18 1 0 -0.153751 3.048060 0.149266 19 1 0 1.187099 0.161808 2.111675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348495 0.000000 3 C 2.464360 1.468295 0.000000 4 C 2.871957 2.520111 1.478906 0.000000 5 C 2.439551 2.830035 2.516502 1.468822 0.000000 6 C 1.455144 2.433758 2.863670 2.464135 1.349077 7 H 4.608795 3.456601 2.155673 2.780537 4.225992 8 H 1.088202 2.135123 3.465375 3.958797 3.395804 9 H 2.131674 1.090587 2.185105 3.491981 3.920400 10 C 3.676408 2.441299 1.350404 2.480203 3.774268 11 C 4.225647 3.781494 2.485943 1.355318 2.448227 12 H 3.441723 3.919865 3.489986 2.186554 1.089937 13 H 2.182652 3.391868 3.952174 3.465285 2.134275 14 H 4.875307 4.657622 3.481130 2.140164 2.697478 15 O 4.772400 3.844217 2.809065 3.116916 4.287043 16 O 4.885662 4.639771 3.891824 3.302773 3.683198 17 S 4.925724 4.324567 3.254674 2.888702 3.810610 18 H 4.040664 2.697497 2.140881 3.477598 4.653707 19 H 4.931293 4.232492 2.787876 2.153924 3.453121 6 7 8 9 10 6 C 0.000000 7 H 4.924332 0.000000 8 H 2.183267 5.566872 0.000000 9 H 3.438298 3.717774 2.495102 0.000000 10 C 4.213152 1.082716 4.573934 2.636821 0.000000 11 C 3.682466 2.702076 5.311663 4.656449 2.931564 12 H 2.131331 4.931465 4.306279 5.010108 4.652285 13 H 1.089808 6.008414 2.459833 4.305330 5.301038 14 H 4.041236 3.729839 5.933474 5.606107 4.012284 15 O 4.962184 2.250800 5.680357 4.180153 2.365444 16 O 4.448657 4.350514 5.745243 5.355802 4.307175 17 S 4.702509 3.107594 5.887709 4.938995 3.289065 18 H 4.867946 1.801960 4.760750 2.432484 1.082086 19 H 4.604985 2.103511 6.014174 4.937103 2.713469 11 12 13 14 15 11 C 0.000000 12 H 2.646199 0.000000 13 H 4.579883 2.491370 0.000000 14 H 1.081406 2.435196 4.760096 0.000000 15 O 3.024484 4.889126 5.954603 3.822289 0.000000 16 O 3.170758 3.826815 5.118006 3.312758 2.607013 17 S 2.507567 4.128912 5.577140 2.957242 1.425856 18 H 4.008633 5.603571 5.928480 5.087846 2.844727 19 H 1.082009 3.715270 5.561930 1.802320 2.835904 16 17 18 19 16 O 0.000000 17 S 1.417055 0.000000 18 H 5.024639 4.027215 0.000000 19 H 3.665111 2.624126 3.738901 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): 1.5952177 0.7841435 0.6717130 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 338.2660599287 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 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) = -0.823148816858E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 6 -0.000184494 -0.000188185 -0.000199995 2 6 -0.000716906 0.000096265 0.000296186 3 6 -0.000835539 0.000391908 0.000555696 4 6 -0.000550390 0.000314386 0.000491189 5 6 -0.000074733 0.000029805 -0.000033601 6 6 0.000081802 -0.000202932 -0.000330656 7 1 -0.000107804 0.000064345 0.000004769 8 1 0.000004321 -0.000036610 -0.000043392 9 1 -0.000082701 0.000006029 0.000032175 10 6 -0.001916068 0.001001905 0.001560148 11 6 -0.001488755 0.000631639 0.001859610 12 1 0.000012286 0.000002657 -0.000015127 13 1 0.000038021 -0.000029907 -0.000059058 14 1 -0.000153491 0.000076534 0.000222617 15 8 0.003409838 -0.000421815 -0.001148990 16 8 0.000481564 -0.000911673 -0.000384390 17 16 0.002454738 -0.000956041 -0.003165100 18 1 -0.000282111 0.000083241 0.000299036 19 1 -0.000089579 0.000048449 0.000058883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409838 RMS 0.000912553 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009166145 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85991 # 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 6 0 -2.826187 0.153271 -0.757012 2 6 0 -2.008067 1.186474 -0.472660 3 6 0 -0.834277 1.034158 0.397146 4 6 0 -0.547202 -0.317707 0.927106 5 6 0 -1.474691 -1.395572 0.556836 6 6 0 -2.553411 -1.172386 -0.221463 7 1 0 0.824972 2.071917 1.297913 8 1 0 -3.701259 0.268336 -1.393620 9 1 0 -2.188575 2.183679 -0.875639 10 6 0 -0.029936 2.091398 0.634074 11 6 0 0.549393 -0.591118 1.672857 12 1 0 -1.251891 -2.387714 0.949304 13 1 0 -3.248308 -1.970549 -0.481573 14 1 0 0.782320 -1.587822 2.021365 15 8 0 1.858053 1.116311 -0.482264 16 8 0 1.792734 -1.404322 -1.150870 17 16 0 2.068573 -0.283765 -0.330106 18 1 0 -0.175728 3.057977 0.170255 19 1 0 1.181275 0.167135 2.115628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.464903 1.468859 0.000000 4 C 2.872603 2.521117 1.480138 0.000000 5 C 2.439601 2.830427 2.517781 1.469397 0.000000 6 C 1.455536 2.434075 2.864775 2.464662 1.348776 7 H 4.608133 3.456161 2.154399 2.780407 4.226243 8 H 1.088238 2.134958 3.465965 3.959457 3.395656 9 H 2.131473 1.090592 2.185292 3.492982 3.920797 10 C 3.675661 2.440646 1.349391 2.481375 3.775215 11 C 4.225272 3.782021 2.486666 1.354038 2.447358 12 H 3.441879 3.920282 3.491202 2.186781 1.089962 13 H 2.182810 3.391913 3.953221 3.465868 2.134154 14 H 4.875664 4.658663 3.482277 2.139678 2.697388 15 O 4.790099 3.866769 2.833506 3.134961 4.300752 16 O 4.890364 4.649547 3.904321 3.312705 3.686787 17 S 4.932741 4.336003 3.269917 2.902415 3.818049 18 H 4.040059 2.696911 2.140329 3.479376 4.655196 19 H 4.930720 4.232043 2.786999 2.152972 3.453410 6 7 8 9 10 6 C 0.000000 7 H 4.924173 0.000000 8 H 2.183390 5.566330 0.000000 9 H 3.438636 3.717295 2.495006 0.000000 10 C 4.213331 1.082557 4.573152 2.635805 0.000000 11 C 3.681536 2.703384 5.311308 4.657338 2.934380 12 H 2.131120 4.931856 4.306194 5.010532 4.653493 13 H 1.089772 6.008304 2.459594 4.305337 5.301132 14 H 4.041035 3.730803 5.933795 5.607411 4.015096 15 O 4.976662 2.269244 5.696981 4.203477 2.400315 16 O 4.450457 4.360887 5.748102 5.366593 4.327611 17 S 4.707886 3.121895 5.892949 4.950676 3.312822 18 H 4.868551 1.801479 4.759955 2.431017 1.081969 19 H 4.604800 2.103285 6.013668 4.936599 2.713821 11 12 13 14 15 11 C 0.000000 12 H 2.644978 0.000000 13 H 4.578966 2.491410 0.000000 14 H 1.081263 2.434575 4.759952 0.000000 15 O 3.045070 4.898911 5.966878 3.838970 0.000000 16 O 3.190710 3.827209 5.116706 3.334318 2.608618 17 S 2.532634 4.133881 5.580090 2.980675 1.423967 18 H 4.012420 5.605408 5.928887 5.091945 2.886541 19 H 1.081789 3.715892 5.562046 1.802199 2.847457 16 17 18 19 16 O 0.000000 17 S 1.416117 0.000000 18 H 5.052953 4.056413 0.000000 19 H 3.676053 2.640497 3.739372 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): 1.5869482 0.7799726 0.6689507 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 337.8550270089 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 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) = -0.868006129866E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 6 -0.000194368 -0.000184219 -0.000184151 2 6 -0.000739610 0.000097131 0.000328367 3 6 -0.000841653 0.000376989 0.000550770 4 6 -0.000559617 0.000325973 0.000485265 5 6 -0.000073163 0.000045931 -0.000025340 6 6 0.000098976 -0.000202218 -0.000346466 7 1 -0.000104077 0.000060369 0.000018123 8 1 0.000002345 -0.000035284 -0.000040073 9 1 -0.000086821 0.000006979 0.000039174 10 6 -0.001757590 0.000886502 0.001409411 11 6 -0.001368324 0.000656265 0.001671007 12 1 0.000012955 0.000004709 -0.000013510 13 1 0.000042300 -0.000030404 -0.000061995 14 1 -0.000138916 0.000077803 0.000200781 15 8 0.003232585 -0.000405810 -0.001017551 16 8 0.000463675 -0.000854448 -0.000396557 17 16 0.002349890 -0.000951574 -0.002940692 18 1 -0.000250085 0.000070791 0.000262373 19 1 -0.000088502 0.000054516 0.000061066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232585 RMS 0.000856264 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008096648 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12563 # 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 6 0 -2.827671 0.152025 -0.758342 2 6 0 -2.013742 1.187193 -0.470210 3 6 0 -0.840263 1.037268 0.401232 4 6 0 -0.551053 -0.315400 0.930876 5 6 0 -1.475369 -1.395261 0.556568 6 6 0 -2.552529 -1.173992 -0.223998 7 1 0 0.818145 2.075859 1.299809 8 1 0 -3.701420 0.265243 -1.397151 9 1 0 -2.196387 2.184523 -0.871917 10 6 0 -0.042823 2.097306 0.644125 11 6 0 0.539314 -0.586204 1.684670 12 1 0 -1.250743 -2.387346 0.948198 13 1 0 -3.244627 -1.973514 -0.487244 14 1 0 0.771365 -1.581394 2.037642 15 8 0 1.875603 1.113939 -0.487571 16 8 0 1.795261 -1.408917 -1.153130 17 16 0 2.074972 -0.286339 -0.337969 18 1 0 -0.196666 3.067124 0.190029 19 1 0 1.174883 0.173006 2.119984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347989 0.000000 3 C 2.465371 1.469334 0.000000 4 C 2.873139 2.521961 1.481173 0.000000 5 C 2.439632 2.830758 2.518865 1.469886 0.000000 6 C 1.455867 2.434360 2.865735 2.465121 1.348524 7 H 4.607504 3.455760 2.153237 2.780096 4.226261 8 H 1.088270 2.134823 3.466471 3.960008 3.395525 9 H 2.131307 1.090594 2.185447 3.493823 3.921134 10 C 3.675106 2.440199 1.348551 2.482272 3.775960 11 C 4.224912 3.782399 2.487189 1.352939 2.446658 12 H 3.442003 3.920636 3.492227 2.186968 1.089984 13 H 2.182948 3.391967 3.954132 3.466373 2.134056 14 H 4.875995 4.659530 3.483184 2.139267 2.697413 15 O 4.808261 3.890074 2.858632 3.153357 4.314548 16 O 4.895294 4.659901 3.917378 3.323260 3.690566 17 S 4.940120 4.348146 3.285872 2.916646 3.825550 18 H 4.039727 2.696631 2.139892 3.480792 4.656426 19 H 4.930075 4.231432 2.786013 2.152063 3.453630 6 7 8 9 10 6 C 0.000000 7 H 4.923918 0.000000 8 H 2.183491 5.565823 0.000000 9 H 3.438934 3.716935 2.494921 0.000000 10 C 4.213509 1.082427 4.572591 2.635114 0.000000 11 C 3.680762 2.704153 5.310970 4.658018 2.936468 12 H 2.130943 4.931950 4.306124 5.010894 4.654422 13 H 1.089740 6.008086 2.459394 4.305352 5.301238 14 H 4.040948 3.731231 5.934110 5.608495 4.017166 15 O 4.991238 2.288718 5.714088 4.227880 2.434770 16 O 4.452163 4.372108 5.751162 5.378211 4.347676 17 S 4.713246 3.137182 5.898543 4.963343 3.336365 18 H 4.869145 1.801127 4.759514 2.430144 1.081858 19 H 4.604591 2.102570 6.013075 4.935903 2.713651 11 12 13 14 15 11 C 0.000000 12 H 2.644014 0.000000 13 H 4.578215 2.491450 0.000000 14 H 1.081129 2.434208 4.759937 0.000000 15 O 3.065092 4.908612 5.979057 3.854979 0.000000 16 O 3.210510 3.827668 5.114943 3.355464 2.610408 17 S 2.557193 4.138701 5.582739 3.003346 1.422290 18 H 4.015274 5.606884 5.929316 5.095044 2.927177 19 H 1.081593 3.716469 5.562126 1.802089 2.859320 16 17 18 19 16 O 0.000000 17 S 1.415241 0.000000 18 H 5.080039 4.084707 0.000000 19 H 3.687903 2.657573 3.739223 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): 1.5789520 0.7757401 0.6661186 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 337.4453634660 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 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) = -0.909659713255E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.78D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-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 6 -0.000201467 -0.000176247 -0.000163515 2 6 -0.000749512 0.000096785 0.000351105 3 6 -0.000833291 0.000358473 0.000535699 4 6 -0.000557193 0.000329639 0.000470162 5 6 -0.000068681 0.000057914 -0.000019482 6 6 0.000113166 -0.000197596 -0.000353106 7 1 -0.000099163 0.000056324 0.000026997 8 1 0.000000188 -0.000033449 -0.000035858 9 1 -0.000089366 0.000007468 0.000044735 10 6 -0.001596271 0.000781022 0.001250708 11 6 -0.001238364 0.000660037 0.001477979 12 1 0.000013480 0.000006321 -0.000012121 13 1 0.000045567 -0.000029911 -0.000063278 14 1 -0.000122871 0.000076472 0.000177135 15 8 0.003028614 -0.000394327 -0.000890652 16 8 0.000438810 -0.000781014 -0.000405866 17 16 0.002221221 -0.000936352 -0.002677170 18 1 -0.000219228 0.000060376 0.000225452 19 1 -0.000085637 0.000058064 0.000061074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028614 RMS 0.000793316 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007244906 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39134 # 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 6 0 -2.829354 0.150705 -0.759610 2 6 0 -2.019910 1.187995 -0.467375 3 6 0 -0.846705 1.040433 0.405519 4 6 0 -0.555233 -0.312851 0.934785 5 6 0 -1.476029 -1.394836 0.556334 6 6 0 -2.551493 -1.175669 -0.226794 7 1 0 0.810707 2.079959 1.302318 8 1 0 -3.701811 0.262053 -1.400559 9 1 0 -2.205056 2.185529 -0.867425 10 6 0 -0.055471 2.102987 0.653761 11 6 0 0.529485 -0.580888 1.695984 12 1 0 -1.249448 -2.386837 0.947105 13 1 0 -3.240432 -1.976732 -0.493494 14 1 0 0.760904 -1.574580 2.053178 15 8 0 1.893405 1.111485 -0.492604 16 8 0 1.797845 -1.413441 -1.155635 17 16 0 2.081525 -0.289113 -0.345689 18 1 0 -0.216628 3.075587 0.208492 19 1 0 1.168004 0.179370 2.124669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347803 0.000000 3 C 2.465773 1.469737 0.000000 4 C 2.873584 2.522671 1.482045 0.000000 5 C 2.439650 2.831043 2.519788 1.470300 0.000000 6 C 1.456148 2.434619 2.866571 2.465517 1.348312 7 H 4.606909 3.455402 2.152180 2.779642 4.226092 8 H 1.088300 2.134712 3.466904 3.960468 3.395412 9 H 2.131169 1.090593 2.185577 3.494535 3.921426 10 C 3.674704 2.439913 1.347849 2.482944 3.776539 11 C 4.224567 3.782656 2.487545 1.351991 2.446099 12 H 3.442106 3.920942 3.493092 2.187122 1.090003 13 H 2.183069 3.392028 3.954926 3.466810 2.133977 14 H 4.876303 4.660250 3.483889 2.138920 2.697539 15 O 4.826887 3.914144 2.884419 3.172066 4.328395 16 O 4.900445 4.670807 3.930948 3.334387 3.694515 17 S 4.947879 4.361012 3.302505 2.931326 3.833075 18 H 4.039615 2.696595 2.139549 3.481906 4.657442 19 H 4.929377 4.230699 2.784953 2.151198 3.453797 6 7 8 9 10 6 C 0.000000 7 H 4.923585 0.000000 8 H 2.183576 5.565352 0.000000 9 H 3.439197 3.716686 2.494848 0.000000 10 C 4.213679 1.082322 4.572206 2.634679 0.000000 11 C 3.680117 2.704472 5.310649 4.658523 2.937956 12 H 2.130795 4.931803 4.306069 5.011210 4.655120 13 H 1.089710 6.007779 2.459227 4.305374 5.301347 14 H 4.040962 3.731210 5.934421 5.609390 4.018623 15 O 5.005881 2.309095 5.731698 4.253403 2.468875 16 O 4.453765 4.384042 5.754433 5.390628 4.367375 17 S 4.718578 3.153317 5.904534 4.977031 3.359731 18 H 4.869728 1.800874 4.759361 2.429742 1.081752 19 H 4.604364 2.101467 6.012418 4.935062 2.713073 11 12 13 14 15 11 C 0.000000 12 H 2.643269 0.000000 13 H 4.577605 2.491491 0.000000 14 H 1.081002 2.434065 4.760037 0.000000 15 O 3.084530 4.918184 5.991107 3.870208 0.000000 16 O 3.230111 3.828186 5.112726 3.376048 2.612278 17 S 2.581161 4.143325 5.585081 3.025067 1.420792 18 H 4.017354 5.608060 5.929764 5.097302 2.966727 19 H 1.081421 3.717008 5.562181 1.801994 2.871440 16 17 18 19 16 O 0.000000 17 S 1.414426 0.000000 18 H 5.105911 4.112157 0.000000 19 H 3.700560 2.675195 3.738585 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): 1.5712477 0.7714558 0.6632166 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 337.0376896099 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 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) = -0.947961616788E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 6 -0.000206564 -0.000165431 -0.000139461 2 6 -0.000748643 0.000094927 0.000364869 3 6 -0.000812829 0.000338158 0.000512406 4 6 -0.000544185 0.000326684 0.000446920 5 6 -0.000061558 0.000066182 -0.000016979 6 6 0.000123350 -0.000189757 -0.000350968 7 1 -0.000093492 0.000052593 0.000031933 8 1 -0.000002061 -0.000031297 -0.000031099 9 1 -0.000090450 0.000007428 0.000048794 10 6 -0.001441652 0.000688896 0.001093912 11 6 -0.001108100 0.000647124 0.001291562 12 1 0.000014008 0.000007522 -0.000011158 13 1 0.000047733 -0.000028571 -0.000062935 14 1 -0.000106775 0.000073204 0.000153571 15 8 0.002813802 -0.000386161 -0.000773071 16 8 0.000409566 -0.000699311 -0.000412515 17 16 0.002080615 -0.000913570 -0.002396047 18 1 -0.000191257 0.000051921 0.000190750 19 1 -0.000081508 0.000059458 0.000059514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813802 RMS 0.000728343 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006574423 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65706 # 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 6 0 -2.831258 0.149325 -0.760777 2 6 0 -2.026577 1.188878 -0.464162 3 6 0 -0.853573 1.043666 0.409974 4 6 0 -0.559696 -0.310077 0.938799 5 6 0 -1.476649 -1.394309 0.556103 6 6 0 -2.550308 -1.177408 -0.229818 7 1 0 0.802742 2.084253 1.305265 8 1 0 -3.702482 0.258782 -1.403773 9 1 0 -2.214590 2.186684 -0.862181 10 6 0 -0.067928 2.108503 0.662938 11 6 0 0.519921 -0.575232 1.706774 12 1 0 -1.247972 -2.386199 0.945977 13 1 0 -3.235753 -1.980175 -0.500259 14 1 0 0.751002 -1.567465 2.067861 15 8 0 1.911455 1.108906 -0.497375 16 8 0 1.800473 -1.417840 -1.158411 17 16 0 2.088226 -0.292095 -0.353199 18 1 0 -0.235729 3.083469 0.225608 19 1 0 1.160713 0.186167 2.129622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347650 0.000000 3 C 2.466118 1.470081 0.000000 4 C 2.873952 2.523272 1.482781 0.000000 5 C 2.439660 2.831292 2.520575 1.470652 0.000000 6 C 1.456389 2.434855 2.867300 2.465860 1.348133 7 H 4.606347 3.455085 2.151220 2.779092 4.225785 8 H 1.088327 2.134620 3.467275 3.960852 3.395314 9 H 2.131054 1.090589 2.185688 3.495141 3.921682 10 C 3.674416 2.439748 1.347259 2.483438 3.776983 11 C 4.224238 3.782816 2.487771 1.351172 2.445654 12 H 3.442192 3.921211 3.493827 2.187249 1.090019 13 H 2.183176 3.392094 3.955618 3.467188 2.133913 14 H 4.876592 4.660849 3.484431 2.138630 2.697745 15 O 4.845977 3.938983 2.910827 3.191033 4.342251 16 O 4.905817 4.682228 3.944972 3.346016 3.698599 17 S 4.956036 4.374608 3.319770 2.946366 3.840578 18 H 4.039668 2.696737 2.139280 3.482778 4.658283 19 H 4.928650 4.229889 2.783854 2.150378 3.453918 6 7 8 9 10 6 C 0.000000 7 H 4.923196 0.000000 8 H 2.183647 5.564914 0.000000 9 H 3.439433 3.716531 2.494784 0.000000 10 C 4.213839 1.082237 4.571952 2.634437 0.000000 11 C 3.679580 2.704451 5.310345 4.658889 2.938978 12 H 2.130669 4.931476 4.306027 5.011491 4.655638 13 H 1.089682 6.007406 2.459086 4.305400 5.301455 14 H 4.041055 3.730855 5.934723 5.610126 4.019602 15 O 5.020572 2.330248 5.749830 4.280062 2.502693 16 O 4.455265 4.396569 5.757931 5.403801 4.386721 17 S 4.723876 3.170174 5.910962 4.991756 3.382958 18 H 4.870293 1.800698 4.759423 2.429691 1.081653 19 H 4.604126 2.100104 6.011723 4.934128 2.712212 11 12 13 14 15 11 C 0.000000 12 H 2.642699 0.000000 13 H 4.577111 2.491531 0.000000 14 H 1.080884 2.434100 4.760229 0.000000 15 O 3.103378 4.927575 6.003013 3.884591 0.000000 16 O 3.249475 3.828731 5.110083 3.395969 2.614140 17 S 2.604465 4.147692 5.587127 3.045697 1.419450 18 H 4.018824 5.608996 5.930220 5.098894 3.005329 19 H 1.081269 3.717506 5.562214 1.801917 2.883777 16 17 18 19 16 O 0.000000 17 S 1.413673 0.000000 18 H 5.130634 4.138867 0.000000 19 H 3.713932 2.693216 3.737603 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): 1.5638520 0.7671298 0.6602451 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 336.6325481442 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 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) = -0.982947624522E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 6 -0.000210453 -0.000152850 -0.000113128 2 6 -0.000738832 0.000091515 0.000370398 3 6 -0.000782793 0.000317116 0.000482618 4 6 -0.000522186 0.000318480 0.000416779 5 6 -0.000052007 0.000071276 -0.000018226 6 6 0.000128972 -0.000179340 -0.000340971 7 1 -0.000087470 0.000049318 0.000033755 8 1 -0.000004365 -0.000028982 -0.000026049 9 1 -0.000090218 0.000006867 0.000051386 10 6 -0.001298794 0.000610549 0.000945710 11 6 -0.000983460 0.000622154 0.001118257 12 1 0.000014632 0.000008368 -0.000010738 13 1 0.000048772 -0.000026560 -0.000061102 14 1 -0.000091557 0.000068691 0.000131339 15 8 0.002598988 -0.000379848 -0.000666554 16 8 0.000378116 -0.000615657 -0.000416248 17 16 0.001936103 -0.000885362 -0.002113780 18 1 -0.000166876 0.000045109 0.000159662 19 1 -0.000076571 0.000059154 0.000056894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598988 RMS 0.000664462 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006074780 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92278 # 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 6 0 -2.833407 0.147900 -0.761802 2 6 0 -2.033738 1.189833 -0.460591 3 6 0 -0.860830 1.046971 0.414555 4 6 0 -0.564389 -0.307097 0.942865 5 6 0 -1.477201 -1.393689 0.555836 6 6 0 -2.548991 -1.179195 -0.233028 7 1 0 0.794324 2.088781 1.308488 8 1 0 -3.703485 0.255445 -1.406712 9 1 0 -2.224978 2.187969 -0.856223 10 6 0 -0.080242 2.113913 0.671626 11 6 0 0.510636 -0.569290 1.717024 12 1 0 -1.246271 -2.385451 0.944751 13 1 0 -3.230638 -1.983809 -0.507449 14 1 0 0.741695 -1.560125 2.081621 15 8 0 1.929747 1.106167 -0.501887 16 8 0 1.803129 -1.422070 -1.161475 17 16 0 2.095068 -0.295292 -0.360439 18 1 0 -0.254111 3.090871 0.241397 19 1 0 1.153078 0.193337 2.134789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347524 0.000000 3 C 2.466415 1.470376 0.000000 4 C 2.874257 2.523782 1.483405 0.000000 5 C 2.439665 2.831510 2.521249 1.470952 0.000000 6 C 1.456597 2.435070 2.867938 2.466156 1.347980 7 H 4.605817 3.454806 2.150353 2.778491 4.225388 8 H 1.088352 2.134544 3.467595 3.961173 3.395229 9 H 2.130958 1.090584 2.185785 3.495659 3.921908 10 C 3.674212 2.439669 1.346761 2.483799 3.777323 11 C 4.223927 3.782904 2.487900 1.350461 2.445298 12 H 3.442265 3.921447 3.494452 2.187355 1.090034 13 H 2.183271 3.392163 3.956224 3.467515 2.133860 14 H 4.876859 4.661346 3.484845 2.138387 2.698003 15 O 4.865539 3.964584 2.937804 3.210193 4.356071 16 O 4.911416 4.694127 3.959383 3.358058 3.702774 17 S 4.964612 4.388926 3.337607 2.961664 3.848005 18 H 4.039833 2.696999 2.139069 3.483463 4.658980 19 H 4.927916 4.229042 2.782754 2.149606 3.453999 6 7 8 9 10 6 C 0.000000 7 H 4.922773 0.000000 8 H 2.183708 5.564505 0.000000 9 H 3.439644 3.716450 2.494728 0.000000 10 C 4.213986 1.082170 4.571791 2.634331 0.000000 11 C 3.679131 2.704205 5.310059 4.659148 2.939655 12 H 2.130562 4.931033 4.305997 5.011741 4.656017 13 H 1.089657 6.006990 2.458966 4.305430 5.301560 14 H 4.041203 3.730284 5.935014 5.610730 4.020227 15 O 5.035301 2.352057 5.768513 4.307853 2.536285 16 O 4.456675 4.409589 5.761684 5.417676 4.405737 17 S 4.729144 3.187641 5.917872 5.007513 3.406083 18 H 4.870833 1.800579 4.759630 2.429880 1.081561 19 H 4.603880 2.098614 6.011013 4.933150 2.711187 11 12 13 14 15 11 C 0.000000 12 H 2.642265 0.000000 13 H 4.576710 2.491568 0.000000 14 H 1.080774 2.434265 4.760486 0.000000 15 O 3.121634 4.936724 6.014778 3.898089 0.000000 16 O 3.268567 3.829248 5.107066 3.415169 2.615926 17 S 2.627043 4.151727 5.588904 3.065140 1.418247 18 H 4.019837 5.609740 5.930671 5.099982 3.043149 19 H 1.081138 3.717958 5.562225 1.801858 2.896296 16 17 18 19 16 O 0.000000 17 S 1.412981 0.000000 18 H 5.154311 4.164966 0.000000 19 H 3.727930 2.711506 3.736417 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): 1.5567813 0.7627719 0.6572045 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 336.2304511077 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 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) = -0.101476655893E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 6 -0.000213804 -0.000139414 -0.000085497 2 6 -0.000721752 0.000086716 0.000368619 3 6 -0.000745676 0.000296053 0.000448027 4 6 -0.000493153 0.000306338 0.000381295 5 6 -0.000040331 0.000073751 -0.000023077 6 6 0.000129937 -0.000166992 -0.000324446 7 1 -0.000081419 0.000046477 0.000033349 8 1 -0.000006703 -0.000026623 -0.000020898 9 1 -0.000088832 0.000005852 0.000052619 10 6 -0.001169789 0.000544617 0.000810215 11 6 -0.000867880 0.000589536 0.000961323 12 1 0.000015413 0.000008927 -0.000010896 13 1 0.000048731 -0.000024078 -0.000058030 14 1 -0.000077745 0.000063554 0.000111148 15 8 0.002391268 -0.000374149 -0.000571082 16 8 0.000346240 -0.000534605 -0.000416589 17 16 0.001792865 -0.000853148 -0.001842447 18 1 -0.000146113 0.000039571 0.000132764 19 1 -0.000071255 0.000057618 0.000053602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391268 RMS 0.000603655 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744505 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18850 # 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 6 0 -2.835831 0.146445 -0.762637 2 6 0 -2.041384 1.190852 -0.456688 3 6 0 -0.868433 1.050350 0.419214 4 6 0 -0.569254 -0.303932 0.946924 5 6 0 -1.477653 -1.392988 0.555489 6 6 0 -2.547568 -1.181015 -0.236373 7 1 0 0.785513 2.093577 1.311850 8 1 0 -3.704882 0.252060 -1.409288 9 1 0 -2.236194 2.189361 -0.849612 10 6 0 -0.092460 2.119268 0.679808 11 6 0 0.501639 -0.563113 1.726724 12 1 0 -1.244290 -2.384610 0.943343 13 1 0 -3.225155 -1.987594 -0.514955 14 1 0 0.732996 -1.552620 2.094425 15 8 0 1.948276 1.103245 -0.506138 16 8 0 1.805805 -1.426097 -1.164837 17 16 0 2.102042 -0.298706 -0.367362 18 1 0 -0.271921 3.097889 0.255916 19 1 0 1.145154 0.200828 2.140124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466672 1.470632 0.000000 4 C 2.874510 2.524217 1.483936 0.000000 5 C 2.439663 2.831700 2.521829 1.471207 0.000000 6 C 1.456777 2.435265 2.868498 2.466412 1.347849 7 H 4.605318 3.454560 2.149572 2.777880 4.224942 8 H 1.088376 2.134480 3.467871 3.961442 3.395156 9 H 2.130876 1.090578 2.185871 3.496103 3.922106 10 C 3.674066 2.439647 1.346339 2.484066 3.777586 11 C 4.223635 3.782941 2.487959 1.349843 2.445011 12 H 3.442326 3.921655 3.494987 2.187443 1.090047 13 H 2.183356 3.392231 3.956756 3.467797 2.133817 14 H 4.877104 4.661759 3.485163 2.138185 2.698290 15 O 4.885585 3.990928 2.965287 3.229473 4.369808 16 O 4.917259 4.706459 3.974111 3.370415 3.706982 17 S 4.973629 4.403946 3.355947 2.977112 3.855298 18 H 4.040063 2.697331 2.138904 3.484005 4.659562 19 H 4.927191 4.228191 2.781682 2.148884 3.454045 6 7 8 9 10 6 C 0.000000 7 H 4.922334 0.000000 8 H 2.183760 5.564119 0.000000 9 H 3.439832 3.716424 2.494677 0.000000 10 C 4.214120 1.082116 4.571693 2.634318 0.000000 11 C 3.678751 2.703832 5.309792 4.659329 2.940094 12 H 2.130470 4.930523 4.305974 5.011963 4.656295 13 H 1.089634 6.006549 2.458865 4.305461 5.301656 14 H 4.041386 3.729602 5.935287 5.611226 4.020607 15 O 5.050072 2.374416 5.787780 4.336751 2.569703 16 O 4.458022 4.423017 5.765729 5.432187 4.424448 17 S 4.734395 3.205623 5.925312 5.024274 3.429140 18 H 4.871339 1.800502 4.759924 2.430223 1.081476 19 H 4.603631 2.097112 6.010307 4.932170 2.710097 11 12 13 14 15 11 C 0.000000 12 H 2.641932 0.000000 13 H 4.576381 2.491603 0.000000 14 H 1.080673 2.434513 4.760780 0.000000 15 O 3.139296 4.945564 6.026421 3.910684 0.000000 16 O 3.287357 3.829654 5.103742 3.433616 2.617586 17 S 2.648848 4.155344 5.590452 3.083339 1.417169 18 H 4.020523 5.610335 5.931103 5.100706 3.080359 19 H 1.081025 3.718362 5.562215 1.801816 2.908962 16 17 18 19 16 O 0.000000 17 S 1.412351 0.000000 18 H 5.177059 4.190589 0.000000 19 H 3.742474 2.729955 3.735145 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): 1.5500518 0.7583919 0.6540961 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 335.8319129815 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 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) = -0.104363074915E-01 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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 6 -0.000217040 -0.000125881 -0.000057491 2 6 -0.000698934 0.000080866 0.000360699 3 6 -0.000703826 0.000275402 0.000410274 4 6 -0.000459147 0.000291466 0.000342247 5 6 -0.000027058 0.000074117 -0.000030929 6 6 0.000126615 -0.000153357 -0.000303018 7 1 -0.000075543 0.000043957 0.000031501 8 1 -0.000009068 -0.000024311 -0.000015779 9 1 -0.000086481 0.000004488 0.000052677 10 6 -0.001054818 0.000489016 0.000689443 11 6 -0.000763048 0.000552956 0.000821800 12 1 0.000016349 0.000009270 -0.000011580 13 1 0.000047707 -0.000021323 -0.000054017 14 1 -0.000065545 0.000058281 0.000093293 15 8 0.002194941 -0.000368137 -0.000485787 16 8 0.000315287 -0.000459205 -0.000413134 17 16 0.001654136 -0.000817846 -0.001590193 18 1 -0.000128643 0.000034979 0.000110070 19 1 -0.000065885 0.000055263 0.000049923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194941 RMS 0.000547065 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575252 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45422 # 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 6 0 -2.838562 0.144972 -0.763233 2 6 0 -2.049494 1.191923 -0.452484 3 6 0 -0.876337 1.053800 0.423895 4 6 0 -0.574232 -0.300602 0.950907 5 6 0 -1.477969 -1.392216 0.555012 6 6 0 -2.546069 -1.182852 -0.239797 7 1 0 0.776360 2.098666 1.315238 8 1 0 -3.706739 0.248643 -1.411409 9 1 0 -2.248194 2.190829 -0.842420 10 6 0 -0.104620 2.124609 0.687478 11 6 0 0.492936 -0.556736 1.735869 12 1 0 -1.241965 -2.383696 0.941663 13 1 0 -3.219381 -1.991492 -0.522658 14 1 0 0.724903 -1.544993 2.106265 15 8 0 1.967035 1.100125 -0.510116 16 8 0 1.808490 -1.429901 -1.168497 17 16 0 2.109136 -0.302336 -0.373930 18 1 0 -0.289299 3.104610 0.269252 19 1 0 1.136991 0.208596 2.145584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466894 1.470855 0.000000 4 C 2.874718 2.524587 1.484390 0.000000 5 C 2.439658 2.831866 2.522330 1.471427 0.000000 6 C 1.456933 2.435442 2.868989 2.466634 1.347735 7 H 4.604848 3.454342 2.148871 2.777287 4.224477 8 H 1.088398 2.134426 3.468110 3.961667 3.395091 9 H 2.130806 1.090571 2.185950 3.496484 3.922279 10 C 3.673958 2.439663 1.345978 2.484266 3.777790 11 C 4.223363 3.782943 2.487974 1.349303 2.444774 12 H 3.442377 3.921837 3.495446 2.187518 1.090060 13 H 2.183432 3.392298 3.957223 3.468042 2.133780 14 H 4.877324 4.662102 3.485408 2.138016 2.698588 15 O 4.906134 4.017991 2.993207 3.248794 4.383414 16 O 4.923369 4.719182 3.989082 3.382980 3.711162 17 S 4.983107 4.419636 3.374711 2.992600 3.862395 18 H 4.040325 2.697695 2.138773 3.484438 4.660047 19 H 4.926488 4.227361 2.780661 2.148213 3.454061 6 7 8 9 10 6 C 0.000000 7 H 4.921893 0.000000 8 H 2.183806 5.563755 0.000000 9 H 3.440001 3.716438 2.494632 0.000000 10 C 4.214239 1.082073 4.571634 2.634366 0.000000 11 C 3.678428 2.703409 5.309545 4.659451 2.940376 12 H 2.130390 4.929986 4.305957 5.012158 4.656499 13 H 1.089614 6.006097 2.458780 4.305491 5.301740 14 H 4.041585 3.728890 5.935538 5.611633 4.020826 15 O 5.064895 2.397229 5.807672 4.366717 2.602989 16 O 4.459339 4.436780 5.770118 5.447265 4.442879 17 S 4.739644 3.224033 5.933324 5.041992 3.452153 18 H 4.871803 1.800455 4.760259 2.430655 1.081397 19 H 4.603379 2.095684 6.009619 4.931216 2.709017 11 12 13 14 15 11 C 0.000000 12 H 2.641671 0.000000 13 H 4.576108 2.491633 0.000000 14 H 1.080580 2.434809 4.761090 0.000000 15 O 3.156359 4.954024 6.037976 3.922370 0.000000 16 O 3.305820 3.829854 5.100194 3.451301 2.619090 17 S 2.669845 4.158452 5.591820 3.100268 1.416205 18 H 4.020984 5.610812 5.931505 5.101179 3.117116 19 H 1.080928 3.718714 5.562183 1.801787 2.921735 16 17 18 19 16 O 0.000000 17 S 1.411781 0.000000 18 H 5.199002 4.215857 0.000000 19 H 3.757488 2.748466 3.733874 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): 1.5436800 0.7539990 0.6509218 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 335.4374644511 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 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) = -0.106978214720E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 6 -0.000220320 -0.000112860 -0.000029976 2 6 -0.000671801 0.000074364 0.000347963 3 6 -0.000659294 0.000255446 0.000370989 4 6 -0.000422244 0.000274847 0.000301481 5 6 -0.000012821 0.000072879 -0.000040886 6 6 0.000119649 -0.000139048 -0.000278382 7 1 -0.000069971 0.000041639 0.000028838 8 1 -0.000011407 -0.000022118 -0.000010832 9 1 -0.000083358 0.000002910 0.000051767 10 6 -0.000952942 0.000441635 0.000583784 11 6 -0.000669393 0.000515138 0.000699307 12 1 0.000017390 0.000009485 -0.000012684 13 1 0.000045861 -0.000018480 -0.000049416 14 1 -0.000054980 0.000053202 0.000077813 15 8 0.002012224 -0.000361292 -0.000409556 16 8 0.000286198 -0.000391080 -0.000405703 17 16 0.001521862 -0.000780164 -0.001361818 18 1 -0.000113974 0.000031077 0.000091256 19 1 -0.000060679 0.000052419 0.000046053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012224 RMS 0.000495225 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556754 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71994 # 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 6 0 -2.841635 0.143494 -0.763545 2 6 0 -2.058047 1.193033 -0.448018 3 6 0 -0.884498 1.057313 0.428542 4 6 0 -0.579265 -0.297128 0.954748 5 6 0 -1.478119 -1.391384 0.554354 6 6 0 -2.544532 -1.184689 -0.243245 7 1 0 0.766907 2.104056 1.318568 8 1 0 -3.709122 0.245211 -1.412986 9 1 0 -2.260927 2.192344 -0.834728 10 6 0 -0.116751 2.129964 0.694641 11 6 0 0.484530 -0.550191 1.744459 12 1 0 -1.239236 -2.382727 0.939619 13 1 0 -3.213400 -1.995461 -0.530437 14 1 0 0.717407 -1.537274 2.117156 15 8 0 1.986014 1.096799 -0.513802 16 8 0 1.811180 -1.433468 -1.172444 17 16 0 2.116335 -0.306177 -0.380120 18 1 0 -0.306365 3.111101 0.281503 19 1 0 1.128629 0.216612 2.151125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467087 1.471053 0.000000 4 C 2.874891 2.524902 1.484780 0.000000 5 C 2.439649 2.832010 2.522763 1.471615 0.000000 6 C 1.457070 2.435603 2.869422 2.466826 1.347637 7 H 4.604408 3.454151 2.148245 2.776730 4.224011 8 H 1.088418 2.134379 3.468319 3.961856 3.395033 9 H 2.130745 1.090563 2.186024 3.496811 3.922429 10 C 3.673875 2.439701 1.345669 2.484422 3.777949 11 C 4.223110 3.782920 2.487960 1.348830 2.444575 12 H 3.442418 3.921996 3.495843 2.187582 1.090071 13 H 2.183502 3.392363 3.957633 3.468253 2.133748 14 H 4.877520 4.662386 3.485599 2.137876 2.698883 15 O 4.927206 4.045741 3.021491 3.268077 4.396843 16 O 4.929777 4.732254 4.004226 3.395651 3.715251 17 S 4.993063 4.435956 3.393822 3.008024 3.869239 18 H 4.040595 2.698069 2.138668 3.484789 4.660453 19 H 4.925814 4.226565 2.779704 2.147591 3.454051 6 7 8 9 10 6 C 0.000000 7 H 4.921457 0.000000 8 H 2.183845 5.563409 0.000000 9 H 3.440151 3.716484 2.494590 0.000000 10 C 4.214342 1.082038 4.571599 2.634455 0.000000 11 C 3.678148 2.702989 5.309317 4.659532 2.940559 12 H 2.130319 4.929446 4.305943 5.012329 4.656648 13 H 1.089594 6.005640 2.458709 4.305521 5.301810 14 H 4.041789 3.728201 5.935766 5.611965 4.020946 15 O 5.079787 2.420407 5.828234 4.397695 2.636169 16 O 4.460664 4.450812 5.774908 5.462840 4.461051 17 S 4.744912 3.242795 5.941951 5.060602 3.475135 18 H 4.872224 1.800432 4.760606 2.431131 1.081326 19 H 4.603126 2.094383 6.008955 4.930307 2.707994 11 12 13 14 15 11 C 0.000000 12 H 2.641463 0.000000 13 H 4.575877 2.491659 0.000000 14 H 1.080494 2.435126 4.761400 0.000000 15 O 3.172818 4.962034 6.049484 3.933148 0.000000 16 O 3.323929 3.829745 5.096510 3.468225 2.620425 17 S 2.690012 4.160965 5.593063 3.115925 1.415343 18 H 4.021295 5.611195 5.931870 5.101482 3.153557 19 H 1.080846 3.719019 5.562128 1.801770 2.934566 16 17 18 19 16 O 0.000000 17 S 1.411270 0.000000 18 H 5.220256 4.240873 0.000000 19 H 3.772897 2.766961 3.732661 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): 1.5376818 0.7496018 0.6476841 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 335.0476497967 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 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) = -0.109346988645E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-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 6 -0.000223515 -0.000100795 -0.000003779 2 6 -0.000641647 0.000067623 0.000331838 3 6 -0.000613803 0.000236345 0.000331634 4 6 -0.000384264 0.000257332 0.000260707 5 6 0.000001598 0.000070506 -0.000051892 6 6 0.000109917 -0.000124605 -0.000252183 7 1 -0.000064739 0.000039425 0.000025778 8 1 -0.000013655 -0.000020095 -0.000006164 9 1 -0.000079664 0.000001244 0.000050140 10 6 -0.000862702 0.000400612 0.000492496 11 6 -0.000586580 0.000477858 0.000592677 12 1 0.000018452 0.000009649 -0.000014068 13 1 0.000043376 -0.000015690 -0.000044542 14 1 -0.000045940 0.000048497 0.000064562 15 8 0.001843836 -0.000353387 -0.000341329 16 8 0.000259514 -0.000330919 -0.000394469 17 16 0.001397192 -0.000740593 -0.001159352 18 1 -0.000101604 0.000027680 0.000075823 19 1 -0.000055773 0.000049313 0.000042124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843836 RMS 0.000448243 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668413 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.98566 # 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 6 0 -2.845079 0.142021 -0.763528 2 6 0 -2.067016 1.194169 -0.443325 3 6 0 -0.892870 1.060881 0.433103 4 6 0 -0.584300 -0.293530 0.958386 5 6 0 -1.478071 -1.390502 0.553471 6 6 0 -2.542992 -1.186513 -0.246669 7 1 0 0.757194 2.109745 1.321770 8 1 0 -3.712091 0.241780 -1.413939 9 1 0 -2.274333 2.193879 -0.826614 10 6 0 -0.128873 2.135350 0.701306 11 6 0 0.476422 -0.543499 1.752494 12 1 0 -1.236048 -2.381720 0.937126 13 1 0 -3.207296 -1.999468 -0.538185 14 1 0 0.710492 -1.529482 2.127123 15 8 0 2.005204 1.093267 -0.517174 16 8 0 1.813873 -1.436797 -1.176658 17 16 0 2.123624 -0.310217 -0.385920 18 1 0 -0.323216 3.117417 0.292772 19 1 0 1.120104 0.224851 2.156707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467255 1.471228 0.000000 4 C 2.875032 2.525171 1.485115 0.000000 5 C 2.439636 2.832134 2.523139 1.471778 0.000000 6 C 1.457190 2.435749 2.869804 2.466992 1.347550 7 H 4.603995 3.453984 2.147686 2.776218 4.223556 8 H 1.088438 2.134340 3.468501 3.962014 3.394980 9 H 2.130692 1.090555 2.186095 3.497090 3.922557 10 C 3.673809 2.439755 1.345402 2.484545 3.778072 11 C 4.222875 3.782882 2.487929 1.348416 2.444405 12 H 3.442452 3.922134 3.496186 2.187639 1.090082 13 H 2.183565 3.392426 3.957992 3.468436 2.133722 14 H 4.877691 4.662621 3.485751 2.137759 2.699168 15 O 4.948819 4.074140 3.050067 3.287251 4.410057 16 O 4.936514 4.745636 4.019475 3.408329 3.719191 17 S 5.003510 4.452857 3.413201 3.023291 3.875781 18 H 4.040859 2.698437 2.138583 3.485078 4.660793 19 H 4.925171 4.225811 2.778817 2.147018 3.454019 6 7 8 9 10 6 C 0.000000 7 H 4.921031 0.000000 8 H 2.183880 5.563084 0.000000 9 H 3.440285 3.716556 2.494551 0.000000 10 C 4.214428 1.082010 4.571577 2.634571 0.000000 11 C 3.677904 2.702603 5.309106 4.659580 2.940682 12 H 2.130256 4.928917 4.305932 5.012476 4.656755 13 H 1.089576 6.005184 2.458649 4.305550 5.301862 14 H 4.041989 3.727566 5.935969 5.612233 4.021006 15 O 5.094768 2.443864 5.849503 4.429620 2.669254 16 O 4.462039 4.465050 5.780156 5.478847 4.478979 17 S 4.750220 3.261833 5.951226 5.080032 3.498086 18 H 4.872598 1.800424 4.760948 2.431626 1.081260 19 H 4.602873 2.093238 6.008320 4.929450 2.707054 11 12 13 14 15 11 C 0.000000 12 H 2.641294 0.000000 13 H 4.575678 2.491681 0.000000 14 H 1.080416 2.435451 4.761703 0.000000 15 O 3.188663 4.969531 6.060991 3.943020 0.000000 16 O 3.341660 3.829226 5.092777 3.484395 2.621594 17 S 2.709338 4.162808 5.594234 3.130326 1.414574 18 H 4.021507 5.611503 5.932193 5.101673 3.189786 19 H 1.080776 3.719280 5.562052 1.801761 2.947404 16 17 18 19 16 O 0.000000 17 S 1.410813 0.000000 18 H 5.240920 4.265715 0.000000 19 H 3.788629 2.785373 3.731536 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): 1.5320719 0.7452085 0.6443861 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 334.6630157361 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 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) = -0.111493601048E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 6 -0.000226319 -0.000089973 0.000020369 2 6 -0.000609653 0.000060984 0.000313715 3 6 -0.000568707 0.000218224 0.000293458 4 6 -0.000346706 0.000239559 0.000221376 5 6 0.000015420 0.000067422 -0.000062943 6 6 0.000098373 -0.000110478 -0.000225824 7 1 -0.000059838 0.000037244 0.000022567 8 1 -0.000015720 -0.000018273 -0.000001867 9 1 -0.000075594 -0.000000402 0.000048037 10 6 -0.000782459 0.000364491 0.000414134 11 6 -0.000513816 0.000442093 0.000500359 12 1 0.000019424 0.000009839 -0.000015570 13 1 0.000040453 -0.000013056 -0.000039672 14 1 -0.000038267 0.000044241 0.000053309 15 8 0.001689472 -0.000344406 -0.000280253 16 8 0.000235477 -0.000278588 -0.000379840 17 16 0.001280753 -0.000699670 -0.000982798 18 1 -0.000091067 0.000024660 0.000063218 19 1 -0.000051226 0.000046088 0.000038226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689472 RMS 0.000405953 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888911 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.25138 # 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 6 0 -2.848919 0.140562 -0.763149 2 6 0 -2.076375 1.195320 -0.438438 3 6 0 -0.901414 1.064495 0.437533 4 6 0 -0.589295 -0.289827 0.961767 5 6 0 -1.477808 -1.389577 0.552327 6 6 0 -2.541486 -1.188309 -0.250024 7 1 0 0.747264 2.115715 1.324786 8 1 0 -3.715698 0.238361 -1.414199 9 1 0 -2.288355 2.195408 -0.818147 10 6 0 -0.140996 2.140776 0.707483 11 6 0 0.468610 -0.536680 1.759977 12 1 0 -1.232360 -2.380686 0.934114 13 1 0 -3.201145 -2.003479 -0.545810 14 1 0 0.704138 -1.521632 2.136197 15 8 0 2.024591 1.089533 -0.520203 16 8 0 1.816568 -1.439890 -1.181113 17 16 0 2.130988 -0.314444 -0.391330 18 1 0 -0.339921 3.123597 0.303151 19 1 0 1.111448 0.233292 2.162286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471385 0.000000 4 C 2.875147 2.525400 1.485405 0.000000 5 C 2.439621 2.832242 2.523466 1.471919 0.000000 6 C 1.457296 2.435881 2.870139 2.467135 1.347474 7 H 4.603611 3.453842 2.147189 2.775753 4.223116 8 H 1.088456 2.134306 3.468660 3.962145 3.394932 9 H 2.130645 1.090546 2.186162 3.497327 3.922666 10 C 3.673753 2.439818 1.345172 2.484645 3.778165 11 C 4.222656 3.782830 2.487888 1.348050 2.444257 12 H 3.442478 3.922254 3.496482 2.187690 1.090092 13 H 2.183623 3.392485 3.958306 3.468594 2.133698 14 H 4.877839 4.662813 3.485873 2.137662 2.699439 15 O 4.970983 4.103145 3.078862 3.306247 4.423020 16 O 4.943611 4.759297 4.034772 3.420929 3.722936 17 S 5.014455 4.470292 3.432776 3.038325 3.881985 18 H 4.041110 2.698792 2.138512 3.485316 4.661075 19 H 4.924559 4.225101 2.778000 2.146492 3.453971 6 7 8 9 10 6 C 0.000000 7 H 4.920618 0.000000 8 H 2.183911 5.562780 0.000000 9 H 3.440404 3.716652 2.494517 0.000000 10 C 4.214496 1.081987 4.571566 2.634708 0.000000 11 C 3.677690 2.702266 5.308909 4.659602 2.940771 12 H 2.130201 4.928403 4.305921 5.012602 4.656828 13 H 1.089560 6.004733 2.458600 4.305578 5.301896 14 H 4.042181 3.727001 5.936147 5.612446 4.021032 15 O 5.109855 2.467508 5.871511 4.462425 2.702238 16 O 4.463502 4.479427 5.785916 5.495228 4.496667 17 S 4.755588 3.281069 5.961174 5.100208 3.520994 18 H 4.872928 1.800427 4.761276 2.432127 1.081200 19 H 4.602620 2.092260 6.007712 4.928645 2.706208 11 12 13 14 15 11 C 0.000000 12 H 2.641156 0.000000 13 H 4.575505 2.491701 0.000000 14 H 1.080344 2.435775 4.761992 0.000000 15 O 3.203883 4.976463 6.072536 3.951992 0.000000 16 O 3.358985 3.828216 5.089074 3.499818 2.622605 17 S 2.727821 4.163924 5.595386 3.143501 1.413888 18 H 4.021654 5.611746 5.932474 5.101791 3.225871 19 H 1.080718 3.719505 5.561958 1.801760 2.960190 16 17 18 19 16 O 0.000000 17 S 1.410407 0.000000 18 H 5.261074 4.290434 0.000000 19 H 3.804609 2.803646 3.730512 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): 1.5268627 0.7408260 0.6410317 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 334.2840948052 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 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) = -0.113440689598E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 6 -0.000228334 -0.000080499 0.000041901 2 6 -0.000576843 0.000054687 0.000294820 3 6 -0.000525004 0.000201123 0.000257411 4 6 -0.000310725 0.000222016 0.000184603 5 6 0.000027942 0.000063979 -0.000073209 6 6 0.000085940 -0.000097007 -0.000200390 7 1 -0.000055233 0.000035065 0.000019333 8 1 -0.000017517 -0.000016664 0.000001996 9 1 -0.000071319 -0.000001960 0.000045684 10 6 -0.000710599 0.000332183 0.000346937 11 6 -0.000450096 0.000408277 0.000420697 12 1 0.000020206 0.000010110 -0.000017054 13 1 0.000037280 -0.000010636 -0.000035009 14 1 -0.000031784 0.000040435 0.000043796 15 8 0.001548192 -0.000334466 -0.000225656 16 8 0.000214094 -0.000233506 -0.000362448 17 16 0.001172826 -0.000657895 -0.000830738 18 1 -0.000081971 0.000021932 0.000052907 19 1 -0.000047054 0.000042824 0.000034420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548192 RMS 0.000368021 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209972 at pt 95 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.51710 # 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 6 0 -2.853175 0.139122 -0.762382 2 6 0 -2.086098 1.196478 -0.433380 3 6 0 -0.910095 1.068145 0.441797 4 6 0 -0.594215 -0.286037 0.964852 5 6 0 -1.477315 -1.388616 0.550896 6 6 0 -2.540042 -1.190069 -0.253279 7 1 0 0.737168 2.121940 1.327555 8 1 0 -3.719978 0.234964 -1.413719 9 1 0 -2.302943 2.196915 -0.809378 10 6 0 -0.153115 2.146239 0.713176 11 6 0 0.461094 -0.529752 1.766909 12 1 0 -1.228148 -2.379631 0.930536 13 1 0 -3.195013 -2.007469 -0.553241 14 1 0 0.698325 -1.513732 2.144409 15 8 0 2.044155 1.085604 -0.522863 16 8 0 1.819268 -1.442754 -1.185779 17 16 0 2.138413 -0.318839 -0.396356 18 1 0 -0.356525 3.129668 0.312717 19 1 0 1.102692 0.241914 2.167820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467528 1.471526 0.000000 4 C 2.875239 2.525593 1.485656 0.000000 5 C 2.439604 2.832335 2.523750 1.472042 0.000000 6 C 1.457390 2.436002 2.870434 2.467258 1.347407 7 H 4.603256 3.453723 2.146747 2.775334 4.222692 8 H 1.088473 2.134277 3.468801 3.962252 3.394887 9 H 2.130604 1.090537 2.186227 3.497527 3.922759 10 C 3.673705 2.439889 1.344972 2.484728 3.778232 11 C 4.222450 3.782768 2.487842 1.347727 2.444129 12 H 3.442500 3.922359 3.496739 2.187736 1.090103 13 H 2.183677 3.392541 3.958580 3.468730 2.133678 14 H 4.877962 4.662966 3.485971 2.137581 2.699695 15 O 4.993700 4.132710 3.107807 3.325010 4.435704 16 O 4.951093 4.773210 4.050067 3.433381 3.726450 17 S 5.025899 4.488213 3.452481 3.053067 3.887827 18 H 4.041344 2.699131 2.138452 3.485515 4.661307 19 H 4.923975 4.224431 2.777251 2.146009 3.453912 6 7 8 9 10 6 C 0.000000 7 H 4.920218 0.000000 8 H 2.183939 5.562500 0.000000 9 H 3.440512 3.716770 2.494487 0.000000 10 C 4.214547 1.081969 4.571561 2.634862 0.000000 11 C 3.677499 2.701984 5.308724 4.659600 2.940840 12 H 2.130151 4.927903 4.305910 5.012710 4.656870 13 H 1.089544 6.004286 2.458560 4.305606 5.301909 14 H 4.042362 3.726509 5.936297 5.612609 4.021041 15 O 5.125059 2.491235 5.894272 4.496039 2.735093 16 O 4.465086 4.493866 5.792232 5.511941 4.514111 17 S 4.761036 3.300418 5.971807 5.121060 3.543836 18 H 4.873215 1.800438 4.761587 2.432626 1.081146 19 H 4.602370 2.091447 6.007131 4.927889 2.705457 11 12 13 14 15 11 C 0.000000 12 H 2.641043 0.000000 13 H 4.575354 2.491718 0.000000 14 H 1.080278 2.436097 4.762266 0.000000 15 O 3.218465 4.982790 6.084152 3.960069 0.000000 16 O 3.375881 3.826653 5.085471 3.514499 2.623477 17 S 2.745470 4.164282 5.596563 3.155489 1.413276 18 H 4.021758 5.611934 5.932712 5.101860 3.261849 19 H 1.080669 3.719702 5.561849 1.801764 2.972867 16 17 18 19 16 O 0.000000 17 S 1.410045 0.000000 18 H 5.280778 4.315056 0.000000 19 H 3.820760 2.821730 3.729591 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): 1.5220642 0.7364607 0.6376255 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 333.9113879808 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 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) = -0.115208859119E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 6 -0.000229211 -0.000072354 0.000060501 2 6 -0.000544052 0.000048872 0.000276111 3 6 -0.000483361 0.000185049 0.000224112 4 6 -0.000277095 0.000205035 0.000151119 5 6 0.000038624 0.000060437 -0.000082111 6 6 0.000073403 -0.000084408 -0.000176631 7 1 -0.000050874 0.000032872 0.000016115 8 1 -0.000018969 -0.000015270 0.000005387 9 1 -0.000066981 -0.000003394 0.000043267 10 6 -0.000645691 0.000302898 0.000289128 11 6 -0.000394380 0.000376509 0.000352116 12 1 0.000020718 0.000010495 -0.000018406 13 1 0.000034030 -0.000008452 -0.000030695 14 1 -0.000026322 0.000037040 0.000035765 15 8 0.001418731 -0.000323728 -0.000177005 16 8 0.000195233 -0.000194844 -0.000343023 17 16 0.001073431 -0.000615765 -0.000700912 18 1 -0.000073995 0.000019437 0.000044411 19 1 -0.000043240 0.000039571 0.000030750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418731 RMS 0.000334030 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623424 at pt 95 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.78282 # 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 6 0 -2.857856 0.137704 -0.761211 2 6 0 -2.096166 1.197634 -0.428167 3 6 0 -0.918881 1.071821 0.445868 4 6 0 -0.599033 -0.282174 0.967614 5 6 0 -1.476592 -1.387620 0.549162 6 6 0 -2.538687 -1.191784 -0.256412 7 1 0 0.726964 2.128385 1.330011 8 1 0 -3.724954 0.231593 -1.412468 9 1 0 -2.318054 2.198386 -0.800339 10 6 0 -0.165218 2.151733 0.718383 11 6 0 0.453868 -0.522733 1.773297 12 1 0 -1.223406 -2.378560 0.926364 13 1 0 -3.188954 -2.011418 -0.560434 14 1 0 0.693033 -1.505796 2.151793 15 8 0 2.063873 1.081491 -0.525126 16 8 0 1.821978 -1.445398 -1.190625 17 16 0 2.145890 -0.323384 -0.401011 18 1 0 -0.373051 3.135644 0.321530 19 1 0 1.093867 0.250692 2.173266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467637 1.471654 0.000000 4 C 2.875310 2.525755 1.485874 0.000000 5 C 2.439587 2.832417 2.523997 1.472149 0.000000 6 C 1.457474 2.436112 2.870692 2.467364 1.347348 7 H 4.602928 3.453628 2.146355 2.774958 4.222283 8 H 1.088490 2.134252 3.468924 3.962338 3.394846 9 H 2.130569 1.090528 2.186290 3.497694 3.922837 10 C 3.673663 2.439967 1.344798 2.484796 3.778274 11 C 4.222254 3.782695 2.487793 1.347441 2.444016 12 H 3.442516 3.922451 3.496961 2.187779 1.090112 13 H 2.183727 3.392594 3.958817 3.468848 2.133661 14 H 4.878062 4.663084 3.486051 2.137514 2.699937 15 O 5.016959 4.162790 3.136837 3.343490 4.448089 16 O 4.958977 4.787360 4.065317 3.445632 3.729713 17 S 5.037838 4.506581 3.472265 3.067481 3.893302 18 H 4.041562 2.699455 2.138400 3.485680 4.661495 19 H 4.923417 4.223797 2.776565 2.145566 3.453844 6 7 8 9 10 6 C 0.000000 7 H 4.919831 0.000000 8 H 2.183964 5.562246 0.000000 9 H 3.440609 3.716910 2.494462 0.000000 10 C 4.214580 1.081953 4.571562 2.635032 0.000000 11 C 3.677328 2.701760 5.308546 4.659576 2.940898 12 H 2.130108 4.927415 4.305900 5.012802 4.656884 13 H 1.089530 6.003845 2.458528 4.305632 5.301903 14 H 4.042532 3.726090 5.936420 5.612725 4.021041 15 O 5.140384 2.514924 5.917788 4.530395 2.767775 16 O 4.466819 4.508279 5.799135 5.528955 4.531292 17 S 4.766580 3.319783 5.983131 5.142527 3.566577 18 H 4.873462 1.800454 4.761881 2.433122 1.081095 19 H 4.602122 2.090796 6.006570 4.927174 2.704799 11 12 13 14 15 11 C 0.000000 12 H 2.640954 0.000000 13 H 4.575220 2.491734 0.000000 14 H 1.080218 2.436417 4.762525 0.000000 15 O 3.232398 4.988484 6.095861 3.967259 0.000000 16 O 3.392325 3.824499 5.082023 3.528444 2.624227 17 S 2.762299 4.163871 5.597806 3.166338 1.412730 18 H 4.021833 5.612073 5.932910 5.101897 3.297721 19 H 1.080629 3.719877 5.561727 1.801771 2.985374 16 17 18 19 16 O 0.000000 17 S 1.409724 0.000000 18 H 5.300066 4.339585 0.000000 19 H 3.837007 2.839581 3.728769 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): 1.5176838 0.7321176 0.6341721 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 333.5453492832 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 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) = -0.116816491061E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 6 -0.000228714 -0.000065425 0.000076079 2 6 -0.000511895 0.000043593 0.000258258 3 6 -0.000444158 0.000169954 0.000193872 4 6 -0.000246290 0.000188800 0.000121293 5 6 0.000047161 0.000056974 -0.000089315 6 6 0.000061348 -0.000072782 -0.000154989 7 1 -0.000046722 0.000030664 0.000012927 8 1 -0.000020028 -0.000014072 0.000008301 9 1 -0.000062682 -0.000004702 0.000040923 10 6 -0.000586502 0.000276065 0.000239041 11 6 -0.000345678 0.000346725 0.000293174 12 1 0.000020914 0.000011000 -0.000019558 13 1 0.000030833 -0.000006499 -0.000026800 14 1 -0.000021728 0.000034005 0.000028995 15 8 0.001299728 -0.000312352 -0.000133826 16 8 0.000178674 -0.000161693 -0.000322299 17 16 0.000982384 -0.000573759 -0.000590684 18 1 -0.000066894 0.000017139 0.000037345 19 1 -0.000039751 0.000036366 0.000027260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299728 RMS 0.000303538 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143135 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.04853 # 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 6 0 -2.862966 0.136312 -0.759627 2 6 0 -2.106562 1.198784 -0.422803 3 6 0 -0.927748 1.075513 0.449727 4 6 0 -0.603736 -0.278253 0.970035 5 6 0 -1.475643 -1.386593 0.547120 6 6 0 -2.537439 -1.193450 -0.259411 7 1 0 0.716721 2.135010 1.332076 8 1 0 -3.730634 0.228254 -1.410429 9 1 0 -2.333656 2.199814 -0.791040 10 6 0 -0.177283 2.157244 0.723095 11 6 0 0.446928 -0.515640 1.779148 12 1 0 -1.218145 -2.377469 0.921587 13 1 0 -3.183008 -2.015310 -0.567362 14 1 0 0.688236 -1.497834 2.158378 15 8 0 2.083716 1.077204 -0.526968 16 8 0 1.824704 -1.447827 -1.195621 17 16 0 2.153410 -0.328060 -0.405312 18 1 0 -0.389499 3.141529 0.329629 19 1 0 1.085002 0.259603 2.178586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875364 2.525891 1.486064 0.000000 5 C 2.439568 2.832488 2.524211 1.472243 0.000000 6 C 1.457550 2.436214 2.870918 2.467455 1.347296 7 H 4.602627 3.453556 2.146009 2.774620 4.221885 8 H 1.088506 2.134232 3.469034 3.962405 3.394807 9 H 2.130538 1.090518 2.186351 3.497831 3.922904 10 C 3.673626 2.440051 1.344646 2.484852 3.778293 11 C 4.222063 3.782612 2.487742 1.347186 2.443918 12 H 3.442530 3.922532 3.497151 2.187819 1.090122 13 H 2.183774 3.392644 3.959021 3.468948 2.133647 14 H 4.878137 4.663169 3.486116 2.137458 2.700167 15 O 5.040741 4.193336 3.165889 3.361648 4.460157 16 O 4.967276 4.801734 4.080491 3.457642 3.732718 17 S 5.050269 4.525365 3.492083 3.081544 3.898416 18 H 4.041763 2.699763 2.138354 3.485818 4.661642 19 H 4.922880 4.223194 2.775937 2.145162 3.453773 6 7 8 9 10 6 C 0.000000 7 H 4.919455 0.000000 8 H 2.183987 5.562016 0.000000 9 H 3.440697 3.717072 2.494441 0.000000 10 C 4.214595 1.081940 4.571569 2.635217 0.000000 11 C 3.677172 2.701593 5.308371 4.659528 2.940951 12 H 2.130069 4.926933 4.305891 5.012881 4.656868 13 H 1.089517 6.003408 2.458503 4.305659 5.301875 14 H 4.042689 3.725740 5.936512 5.612798 4.021039 15 O 5.155825 2.538439 5.942044 4.565431 2.800225 16 O 4.468723 4.522566 5.806648 5.546253 4.548182 17 S 4.772238 3.339058 5.995142 5.164562 3.589174 18 H 4.873670 1.800473 4.762159 2.433614 1.081049 19 H 4.601877 2.090302 6.006027 4.926492 2.704230 11 12 13 14 15 11 C 0.000000 12 H 2.640887 0.000000 13 H 4.575102 2.491750 0.000000 14 H 1.080162 2.436739 4.762769 0.000000 15 O 3.245673 4.993531 6.107672 3.973571 0.000000 16 O 3.408297 3.821744 5.078772 3.541662 2.624875 17 S 2.778332 4.162706 5.599146 3.176100 1.412241 18 H 4.021890 5.612166 5.933066 5.101913 3.333464 19 H 1.080597 3.720037 5.561597 1.801781 2.997653 16 17 18 19 16 O 0.000000 17 S 1.409438 0.000000 18 H 5.318954 4.364009 0.000000 19 H 3.853278 2.857162 3.728041 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): 1.5137268 0.7278005 0.6306767 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 333.1863766283 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 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) = -0.118279753249E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-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 6 -0.000226748 -0.000059549 0.000088740 2 6 -0.000480784 0.000038845 0.000241658 3 6 -0.000407553 0.000155783 0.000166741 4 6 -0.000218479 0.000173404 0.000095194 5 6 0.000053459 0.000053673 -0.000094746 6 6 0.000050137 -0.000062152 -0.000135612 7 1 -0.000042751 0.000028447 0.000009773 8 1 -0.000020688 -0.000013052 0.000010771 9 1 -0.000058488 -0.000005900 0.000038744 10 6 -0.000532038 0.000251271 0.000195247 11 6 -0.000303118 0.000318798 0.000242639 12 1 0.000020783 0.000011620 -0.000020480 13 1 0.000027783 -0.000004755 -0.000023349 14 1 -0.000017878 0.000031277 0.000023287 15 8 0.001189900 -0.000300444 -0.000095662 16 8 0.000164187 -0.000133184 -0.000300932 17 16 0.000899309 -0.000532323 -0.000497365 18 1 -0.000060472 0.000015011 0.000031392 19 1 -0.000036560 0.000033228 0.000023960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189900 RMS 0.000276114 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786492 at pt 143 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.31425 # 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 6 0 -2.868506 0.134946 -0.757626 2 6 0 -2.117275 1.199927 -0.417285 3 6 0 -0.936675 1.079212 0.453363 4 6 0 -0.608313 -0.274287 0.972108 5 6 0 -1.474482 -1.385535 0.544769 6 6 0 -2.536315 -1.195062 -0.262270 7 1 0 0.706519 2.141771 1.333663 8 1 0 -3.737018 0.224947 -1.407599 9 1 0 -2.349728 2.201195 -0.781476 10 6 0 -0.189276 2.162758 0.727294 11 6 0 0.440265 -0.508491 1.784469 12 1 0 -1.212386 -2.376355 0.916209 13 1 0 -3.177206 -2.019133 -0.574016 14 1 0 0.683909 -1.489859 2.164198 15 8 0 2.103651 1.072757 -0.528364 16 8 0 1.827453 -1.450049 -1.200741 17 16 0 2.160972 -0.332846 -0.409275 18 1 0 -0.405854 3.147322 0.337034 19 1 0 1.076121 0.268619 2.183745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467814 1.471876 0.000000 4 C 2.875400 2.526002 1.486229 0.000000 5 C 2.439550 2.832551 2.524395 1.472325 0.000000 6 C 1.457618 2.436307 2.871115 2.467531 1.347250 7 H 4.602351 3.453506 2.145703 2.774317 4.221493 8 H 1.088521 2.134215 3.469131 3.962453 3.394770 9 H 2.130512 1.090508 2.186411 3.497942 3.922960 10 C 3.673592 2.440140 1.344512 2.484897 3.778287 11 C 4.221875 3.782516 2.487691 1.346959 2.443833 12 H 3.442541 3.922603 3.497311 2.187857 1.090131 13 H 2.183819 3.392692 3.959195 3.469035 2.133634 14 H 4.878186 4.663221 3.486169 2.137412 2.700386 15 O 5.065016 4.224302 3.194903 3.379451 4.471895 16 O 4.976002 4.816332 4.095562 3.469387 3.735471 17 S 5.063183 4.544541 3.511904 3.095252 3.903188 18 H 4.041947 2.700057 2.138312 3.485931 4.661750 19 H 4.922359 4.222615 2.775362 2.144791 3.453700 6 7 8 9 10 6 C 0.000000 7 H 4.919087 0.000000 8 H 2.184008 5.561811 0.000000 9 H 3.440777 3.717256 2.494426 0.000000 10 C 4.214591 1.081930 4.571580 2.635416 0.000000 11 C 3.677030 2.701482 5.308194 4.659457 2.941005 12 H 2.130036 4.926451 4.305882 5.012948 4.656821 13 H 1.089504 6.002972 2.458484 4.305685 5.301824 14 H 4.042833 3.725457 5.936572 5.612827 4.021039 15 O 5.171372 2.561623 5.967013 4.601090 2.832365 16 O 4.470818 4.536614 5.814786 5.563831 4.564744 17 S 4.778025 3.358124 6.007834 5.187130 3.611578 18 H 4.873840 1.800494 4.762422 2.434105 1.081006 19 H 4.601635 2.089963 6.005495 4.925834 2.703747 11 12 13 14 15 11 C 0.000000 12 H 2.640842 0.000000 13 H 4.574996 2.491765 0.000000 14 H 1.080111 2.437065 4.762999 0.000000 15 O 3.258281 4.997926 6.119584 3.979014 0.000000 16 O 3.423785 3.818396 5.075751 3.554166 2.625438 17 S 2.793600 4.160815 5.600611 3.184833 1.411803 18 H 4.021934 5.612213 5.933182 5.101917 3.369028 19 H 1.080572 3.720188 5.561461 1.801792 3.009650 16 17 18 19 16 O 0.000000 17 S 1.409182 0.000000 18 H 5.337437 4.388296 0.000000 19 H 3.869505 2.874442 3.727402 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): 1.5101968 0.7235122 0.6271444 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 332.8348111032 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 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) = -0.119612753124E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 6 -0.000223388 -0.000054556 0.000098773 2 6 -0.000450951 0.000034596 0.000226493 3 6 -0.000373525 0.000142458 0.000142566 4 6 -0.000193637 0.000158857 0.000072670 5 6 0.000057599 0.000050569 -0.000098503 6 6 0.000039956 -0.000052470 -0.000118486 7 1 -0.000038946 0.000026239 0.000006644 8 1 -0.000020961 -0.000012185 0.000012842 9 1 -0.000054436 -0.000007017 0.000036776 10 6 -0.000481524 0.000228210 0.000156570 11 6 -0.000265945 0.000292588 0.000199410 12 1 0.000020341 0.000012331 -0.000021164 13 1 0.000024930 -0.000003192 -0.000020328 14 1 -0.000014664 0.000028810 0.000018486 15 8 0.001088120 -0.000288095 -0.000062056 16 8 0.000151544 -0.000108517 -0.000279477 17 16 0.000823720 -0.000491846 -0.000418410 18 1 -0.000054595 0.000013038 0.000026308 19 1 -0.000033637 0.000030181 0.000020885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088120 RMS 0.000251365 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008569379 at pt 143 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.57997 # 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 6 0 -2.874474 0.133609 -0.755207 2 6 0 -2.128298 1.201059 -0.411603 3 6 0 -0.945642 1.082909 0.456768 4 6 0 -0.612762 -0.270287 0.973833 5 6 0 -1.473125 -1.384446 0.542115 6 6 0 -2.535326 -1.196616 -0.264991 7 1 0 0.696443 2.148619 1.334669 8 1 0 -3.744103 0.221676 -1.403974 9 1 0 -2.366259 2.202531 -0.771623 10 6 0 -0.201161 2.168253 0.730948 11 6 0 0.433867 -0.501306 1.789275 12 1 0 -1.206162 -2.375213 0.910238 13 1 0 -3.171570 -2.022876 -0.580402 14 1 0 0.680022 -1.481884 2.169287 15 8 0 2.123641 1.068161 -0.529292 16 8 0 1.830236 -1.452067 -1.205963 17 16 0 2.168575 -0.337725 -0.412919 18 1 0 -0.422089 3.153014 0.343745 19 1 0 1.067248 0.277712 2.188715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467883 1.471973 0.000000 4 C 2.875422 2.526092 1.486373 0.000000 5 C 2.439531 2.832607 2.524553 1.472398 0.000000 6 C 1.457680 2.436393 2.871284 2.467595 1.347209 7 H 4.602096 3.453476 2.145434 2.774044 4.221103 8 H 1.088535 2.134201 3.469217 3.962485 3.394735 9 H 2.130491 1.090498 2.186470 3.498027 3.923009 10 C 3.673559 2.440235 1.344395 2.484931 3.778256 11 C 4.221685 3.782406 2.487641 1.346755 2.443760 12 H 3.442551 3.922667 3.497444 2.187895 1.090139 13 H 2.183861 3.392737 3.959341 3.469108 2.133624 14 H 4.878208 4.663243 3.486211 2.137374 2.700597 15 O 5.089752 4.255642 3.223821 3.396871 4.483293 16 O 4.985163 4.831156 4.110508 3.480856 3.737986 17 S 5.076580 4.564096 3.531700 3.108612 3.907645 18 H 4.042115 2.700339 2.138274 3.486023 4.661821 19 H 4.921850 4.222053 2.774835 2.144452 3.453629 6 7 8 9 10 6 C 0.000000 7 H 4.918723 0.000000 8 H 2.184028 5.561628 0.000000 9 H 3.440852 3.717460 2.494415 0.000000 10 C 4.214566 1.081922 4.571596 2.635630 0.000000 11 C 3.676897 2.701428 5.308010 4.659360 2.941064 12 H 2.130007 4.925962 4.305874 5.013005 4.656743 13 H 1.089493 6.002531 2.458471 4.305712 5.301748 14 H 4.042962 3.725239 5.936597 5.612815 4.021045 15 O 5.187007 2.584305 5.992663 4.637318 2.864107 16 O 4.473122 4.550300 5.823562 5.581694 4.580929 17 S 4.783959 3.376854 6.021202 5.210210 3.633732 18 H 4.873973 1.800515 4.762671 2.434597 1.080967 19 H 4.601397 2.089781 6.004968 4.925190 2.703348 11 12 13 14 15 11 C 0.000000 12 H 2.640820 0.000000 13 H 4.574901 2.491782 0.000000 14 H 1.080063 2.437402 4.763215 0.000000 15 O 3.270217 5.001666 6.131588 3.983603 0.000000 16 O 3.438785 3.814475 5.072989 3.565977 2.625932 17 S 2.808137 4.158239 5.602226 3.192597 1.411410 18 H 4.021973 5.612217 5.933256 5.101914 3.404342 19 H 1.080552 3.720337 5.561320 1.801805 3.021314 16 17 18 19 16 O 0.000000 17 S 1.408953 0.000000 18 H 5.355495 4.412407 0.000000 19 H 3.885630 2.891398 3.726848 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): 1.5070973 0.7192541 0.6235801 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 332.4909465157 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 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) = -0.120827785174E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 6 -0.000218803 -0.000050281 0.000106544 2 6 -0.000422489 0.000030801 0.000212803 3 6 -0.000341964 0.000129913 0.000121054 4 6 -0.000171606 0.000145147 0.000053429 5 6 0.000059792 0.000047640 -0.000100798 6 6 0.000030823 -0.000043663 -0.000103441 7 1 -0.000035317 0.000024051 0.000003546 8 1 -0.000020890 -0.000011452 0.000014577 9 1 -0.000050531 -0.000008086 0.000035040 10 6 -0.000434373 0.000206656 0.000122068 11 6 -0.000233513 0.000267962 0.000162546 12 1 0.000019626 0.000013106 -0.000021639 13 1 0.000022295 -0.000001781 -0.000017706 14 1 -0.000011997 0.000026568 0.000014460 15 8 0.000993488 -0.000275362 -0.000032547 16 8 0.000140549 -0.000087008 -0.000258343 17 16 0.000755023 -0.000452663 -0.000351555 18 1 -0.000049155 0.000011208 0.000021911 19 1 -0.000030958 0.000027246 0.000018051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993488 RMS 0.000228951 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518183 at pt 143 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84569 # 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 6 0 -2.880869 0.132300 -0.752364 2 6 0 -2.139627 1.202180 -0.405740 3 6 0 -0.954632 1.086595 0.459935 4 6 0 -0.617086 -0.266265 0.975212 5 6 0 -1.471591 -1.383326 0.539161 6 6 0 -2.534484 -1.198112 -0.267576 7 1 0 0.686588 2.155504 1.334979 8 1 0 -3.751884 0.218444 -1.399550 9 1 0 -2.383242 2.203822 -0.761448 10 6 0 -0.212890 2.173708 0.734020 11 6 0 0.427719 -0.494102 1.793580 12 1 0 -1.199506 -2.374039 0.903685 13 1 0 -3.166118 -2.026532 -0.586530 14 1 0 0.676541 -1.473924 2.173678 15 8 0 2.143646 1.063432 -0.529727 16 8 0 1.833065 -1.453880 -1.211266 17 16 0 2.176224 -0.342677 -0.416259 18 1 0 -0.438161 3.158592 0.349747 19 1 0 1.058396 0.286853 2.193473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467942 1.472062 0.000000 4 C 2.875429 2.526161 1.486499 0.000000 5 C 2.439514 2.832658 2.524685 1.472463 0.000000 6 C 1.457738 2.436473 2.871427 2.467647 1.347172 7 H 4.601858 3.453464 2.145197 2.773799 4.220708 8 H 1.088548 2.134190 3.469292 3.962499 3.394703 9 H 2.130474 1.090488 2.186527 3.498089 3.923051 10 C 3.673526 2.440334 1.344291 2.484958 3.778199 11 C 4.221489 3.782281 2.487591 1.346571 2.443699 12 H 3.442560 3.922724 3.497551 2.187931 1.090147 13 H 2.183901 3.392779 3.959459 3.469170 2.133616 14 H 4.878201 4.663232 3.486244 2.137342 2.700801 15 O 5.114912 4.287313 3.252583 3.413880 4.494340 16 O 4.994771 4.846216 4.125310 3.492042 3.740285 17 S 5.090458 4.584022 3.551449 3.121636 3.911820 18 H 4.042266 2.700611 2.138237 3.486097 4.661854 19 H 4.921346 4.221502 2.774351 2.144140 3.453561 6 7 8 9 10 6 C 0.000000 7 H 4.918356 0.000000 8 H 2.184046 5.561464 0.000000 9 H 3.440922 3.717687 2.494410 0.000000 10 C 4.214518 1.081917 4.571614 2.635860 0.000000 11 C 3.676771 2.701433 5.307814 4.659235 2.941132 12 H 2.129982 4.925457 4.305868 5.013055 4.656629 13 H 1.089482 6.002080 2.458463 4.305739 5.301643 14 H 4.043078 3.725086 5.936583 5.612759 4.021060 15 O 5.202712 2.606294 6.018960 4.674067 2.895347 16 O 4.475651 4.563488 5.832991 5.599854 4.596679 17 S 4.790057 3.395108 6.035245 5.233789 3.655571 18 H 4.874068 1.800535 4.762906 2.435094 1.080930 19 H 4.601160 2.089763 6.004439 4.924551 2.703034 11 12 13 14 15 11 C 0.000000 12 H 2.640821 0.000000 13 H 4.574815 2.491800 0.000000 14 H 1.080018 2.437753 4.763418 0.000000 15 O 3.281475 5.004752 6.143672 3.987352 0.000000 16 O 3.453299 3.810013 5.070509 3.577121 2.626369 17 S 2.821983 4.155026 5.604015 3.199460 1.411056 18 H 4.022012 5.612175 5.933286 5.101911 3.439316 19 H 1.080536 3.720487 5.561176 1.801817 3.032600 16 17 18 19 16 O 0.000000 17 S 1.408746 0.000000 18 H 5.373093 4.436289 0.000000 19 H 3.901604 2.908015 3.726378 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): 1.5044326 0.7150269 0.6199885 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 332.1550492708 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 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) = -0.121935627536E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-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 6 -0.000213240 -0.000046618 0.000112457 2 6 -0.000395398 0.000027424 0.000200524 3 6 -0.000312700 0.000118116 0.000101887 4 6 -0.000152125 0.000132204 0.000037100 5 6 0.000060309 0.000044845 -0.000101905 6 6 0.000022666 -0.000035625 -0.000090256 7 1 -0.000031886 0.000021901 0.000000483 8 1 -0.000020520 -0.000010831 0.000016046 9 1 -0.000046774 -0.000009131 0.000033544 10 6 -0.000390165 0.000186419 0.000090988 11 6 -0.000205287 0.000244821 0.000131228 12 1 0.000018678 0.000013931 -0.000021940 13 1 0.000019877 -0.000000501 -0.000015435 14 1 -0.000009800 0.000024513 0.000011094 15 8 0.000905308 -0.000262291 -0.000006685 16 8 0.000131029 -0.000068112 -0.000237858 17 16 0.000692615 -0.000415013 -0.000294802 18 1 -0.000044081 0.000009509 0.000018060 19 1 -0.000028506 0.000024437 0.000015469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905308 RMS 0.000208591 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010657998 at pt 143 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.11141 # 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 6 0 -2.887693 0.131024 -0.749091 2 6 0 -2.151261 1.203290 -0.399675 3 6 0 -0.963628 1.090257 0.462855 4 6 0 -0.621286 -0.262234 0.976248 5 6 0 -1.469902 -1.382177 0.535913 6 6 0 -2.533802 -1.199546 -0.270031 7 1 0 0.677056 2.162373 1.334466 8 1 0 -3.760365 0.215257 -1.394315 9 1 0 -2.400677 2.205072 -0.750910 10 6 0 -0.224412 2.179096 0.736458 11 6 0 0.421805 -0.486901 1.797401 12 1 0 -1.192453 -2.372831 0.896555 13 1 0 -3.160870 -2.030091 -0.592414 14 1 0 0.673430 -1.465995 2.177409 15 8 0 2.163624 1.058585 -0.529645 16 8 0 1.835954 -1.455485 -1.216636 17 16 0 2.183925 -0.347684 -0.419309 18 1 0 -0.454017 3.164040 0.355007 19 1 0 1.049576 0.296013 2.198004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472144 0.000000 4 C 2.875421 2.526212 1.486608 0.000000 5 C 2.439497 2.832705 2.524794 1.472520 0.000000 6 C 1.457791 2.436548 2.871545 2.467688 1.347139 7 H 4.601632 3.453471 2.144989 2.773578 4.220302 8 H 1.088561 2.134182 3.469358 3.962497 3.394672 9 H 2.130461 1.090478 2.186584 3.498129 3.923087 10 C 3.673489 2.440439 1.344198 2.484976 3.778112 11 C 4.221283 3.782136 2.487542 1.346405 2.443650 12 H 3.442569 3.922775 3.497633 2.187967 1.090154 13 H 2.183939 3.392818 3.959551 3.469222 2.133609 14 H 4.878162 4.663188 3.486270 2.137315 2.701001 15 O 5.140460 4.319267 3.281122 3.430452 4.505024 16 O 5.004843 4.861522 4.139946 3.502945 3.742390 17 S 5.104823 4.604317 3.571131 3.134340 3.915747 18 H 4.042400 2.700874 2.138202 3.486155 4.661850 19 H 4.920841 4.220953 2.773906 2.143854 3.453497 6 7 8 9 10 6 C 0.000000 7 H 4.917979 0.000000 8 H 2.184065 5.561313 0.000000 9 H 3.440987 3.717937 2.494411 0.000000 10 C 4.214443 1.081914 4.571632 2.636108 0.000000 11 C 3.676649 2.701502 5.307600 4.659078 2.941214 12 H 2.129962 4.924927 4.305863 5.013097 4.656477 13 H 1.089472 6.001607 2.458460 4.305766 5.301504 14 H 4.043179 3.725000 5.936527 5.612657 4.021088 15 O 5.218464 2.627383 6.045867 4.711288 2.925966 16 O 4.478430 4.576032 5.843094 5.618330 4.611927 17 S 4.796342 3.412735 6.049969 5.257860 3.677023 18 H 4.874122 1.800556 4.763128 2.435602 1.080896 19 H 4.600923 2.089920 6.003899 4.923905 2.702807 11 12 13 14 15 11 C 0.000000 12 H 2.640849 0.000000 13 H 4.574736 2.491820 0.000000 14 H 1.079976 2.438125 4.763610 0.000000 15 O 3.292051 5.007186 6.155818 3.990278 0.000000 16 O 3.467333 3.805043 5.068341 3.587634 2.626761 17 S 2.835181 4.151222 5.606005 3.205488 1.410737 18 H 4.022056 5.612085 5.933267 5.101912 3.473844 19 H 1.080525 3.720644 5.561029 1.801828 3.043466 16 17 18 19 16 O 0.000000 17 S 1.408559 0.000000 18 H 5.390180 4.459877 0.000000 19 H 3.917385 2.924280 3.725991 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): 1.5022089 0.7108306 0.6163744 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 331.8273855381 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 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) = -0.122945846171E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-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 6 -0.000206983 -0.000043474 0.000116925 2 6 -0.000369633 0.000024436 0.000189577 3 6 -0.000285556 0.000107051 0.000084723 4 6 -0.000134925 0.000119976 0.000023277 5 6 0.000059434 0.000042147 -0.000102100 6 6 0.000015373 -0.000028263 -0.000078681 7 1 -0.000028687 0.000019797 -0.000002551 8 1 -0.000019892 -0.000010316 0.000017315 9 1 -0.000043149 -0.000010181 0.000032271 10 6 -0.000348602 0.000167356 0.000062754 11 6 -0.000180790 0.000223069 0.000104734 12 1 0.000017545 0.000014793 -0.000022112 13 1 0.000017652 0.000000672 -0.000013468 14 1 -0.000008009 0.000022621 0.000008296 15 8 0.000823086 -0.000248944 0.000015946 16 8 0.000122828 -0.000051378 -0.000218243 17 16 0.000635908 -0.000379070 -0.000246459 18 1 -0.000039325 0.000007941 0.000014652 19 1 -0.000026273 0.000021766 0.000013144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823086 RMS 0.000190058 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012021654 at pt 191 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.37713 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894951 0.129784 -0.745375 2 6 0 -2.163200 1.204389 -0.393384 3 6 0 -0.972609 1.093884 0.465518 4 6 0 -0.625368 -0.258209 0.976943 5 6 0 -1.468077 -1.381002 0.532369 6 6 0 -2.533295 -1.200915 -0.272358 7 1 0 0.667956 2.169170 1.332989 8 1 0 -3.769553 0.212124 -1.388245 9 1 0 -2.418563 2.206284 -0.739960 10 6 0 -0.235665 2.184391 0.738199 11 6 0 0.416103 -0.479724 1.800755 12 1 0 -1.185038 -2.371587 0.888848 13 1 0 -3.155846 -2.033544 -0.598069 14 1 0 0.670647 -1.458115 2.180516 15 8 0 2.183529 1.053636 -0.529015 16 8 0 1.838920 -1.456875 -1.222062 17 16 0 2.191683 -0.352728 -0.422078 18 1 0 -0.469592 3.169334 0.359475 19 1 0 1.040794 0.305160 2.202298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468026 1.472220 0.000000 4 C 2.875400 2.526246 1.486704 0.000000 5 C 2.439482 2.832748 2.524880 1.472572 0.000000 6 C 1.457841 2.436617 2.871638 2.467718 1.347110 7 H 4.601413 3.453493 2.144807 2.773378 4.219876 8 H 1.088573 2.134177 3.469414 3.962477 3.394643 9 H 2.130453 1.090467 2.186640 3.498147 3.923120 10 C 3.673446 2.440549 1.344115 2.484987 3.777993 11 C 4.221062 3.781969 2.487493 1.346253 2.443613 12 H 3.442579 3.922822 3.497689 2.188003 1.090160 13 H 2.183976 3.392853 3.959615 3.469264 2.133604 14 H 4.878089 4.663109 3.486289 2.137292 2.701199 15 O 5.166360 4.351457 3.309368 3.446556 4.515332 16 O 5.015402 4.877090 4.154394 3.513565 3.744331 17 S 5.119687 4.624981 3.590718 3.146740 3.919460 18 H 4.042515 2.701132 2.138168 3.486200 4.661805 19 H 4.920327 4.220398 2.773496 2.143589 3.453438 6 7 8 9 10 6 C 0.000000 7 H 4.917582 0.000000 8 H 2.184082 5.561172 0.000000 9 H 3.441050 3.718211 2.494419 0.000000 10 C 4.214336 1.081913 4.571649 2.636376 0.000000 11 C 3.676529 2.701642 5.307363 4.658885 2.941315 12 H 2.129946 4.924360 4.305861 5.013134 4.656280 13 H 1.089463 6.001104 2.458462 4.305794 5.301325 14 H 4.043264 3.724984 5.936424 5.612506 4.021135 15 O 5.234242 2.647344 6.073352 4.748931 2.955830 16 O 4.481485 4.587771 5.853900 5.637138 4.626591 17 S 4.802838 3.429573 6.065383 5.282421 3.698004 18 H 4.874132 1.800576 4.763336 2.436126 1.080864 19 H 4.600684 2.090273 6.003340 4.923241 2.702673 11 12 13 14 15 11 C 0.000000 12 H 2.640905 0.000000 13 H 4.574663 2.491843 0.000000 14 H 1.079936 2.438525 4.763791 0.000000 15 O 3.301941 5.008965 6.168012 3.992401 0.000000 16 O 3.480899 3.799600 5.066518 3.597555 2.627116 17 S 2.847771 4.146874 5.608225 3.210752 1.410448 18 H 4.022110 5.611944 5.933194 5.101924 3.507797 19 H 1.080517 3.720813 5.560879 1.801839 3.053871 16 17 18 19 16 O 0.000000 17 S 1.408388 0.000000 18 H 5.406690 4.483094 0.000000 19 H 3.932940 2.940189 3.725689 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): 1.5004355 0.7066652 0.6127426 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 331.5082542530 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 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) = -0.123867079786E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-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 6 -0.000200300 -0.000040804 0.000120300 2 6 -0.000345132 0.000021824 0.000179872 3 6 -0.000260347 0.000096734 0.000069250 4 6 -0.000119746 0.000108418 0.000011612 5 6 0.000057427 0.000039506 -0.000101660 6 6 0.000008811 -0.000021483 -0.000068466 7 1 -0.000025774 0.000017747 -0.000005555 8 1 -0.000019047 -0.000009894 0.000018455 9 1 -0.000039642 -0.000011246 0.000031214 10 6 -0.000309492 0.000149321 0.000036904 11 6 -0.000159604 0.000202644 0.000082404 12 1 0.000016263 0.000015689 -0.000022200 13 1 0.000015606 0.000001743 -0.000011768 14 1 -0.000006572 0.000020867 0.000005990 15 8 0.000746471 -0.000235369 0.000035734 16 8 0.000115824 -0.000036434 -0.000199636 17 16 0.000584353 -0.000344996 -0.000205123 18 1 -0.000034852 0.000006498 0.000011607 19 1 -0.000024244 0.000019235 0.000011065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746471 RMS 0.000173178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013642933 at pt 191 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64284 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902654 0.128586 -0.741194 2 6 0 -2.175445 1.205477 -0.386840 3 6 0 -0.981552 1.097461 0.467906 4 6 0 -0.629335 -0.254205 0.977296 5 6 0 -1.466139 -1.379804 0.528528 6 6 0 -2.532979 -1.202215 -0.274559 7 1 0 0.659407 2.175835 1.330393 8 1 0 -3.779463 0.209055 -1.381307 9 1 0 -2.436901 2.207462 -0.728546 10 6 0 -0.246579 2.189558 0.739170 11 6 0 0.410594 -0.472595 1.803662 12 1 0 -1.177294 -2.370311 0.880556 13 1 0 -3.151073 -2.036880 -0.603505 14 1 0 0.668147 -1.450306 2.183039 15 8 0 2.203308 1.048607 -0.527806 16 8 0 1.841980 -1.458039 -1.227532 17 16 0 2.199507 -0.357790 -0.424573 18 1 0 -0.484809 3.174450 0.363086 19 1 0 1.032049 0.314259 2.206352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468051 1.472291 0.000000 4 C 2.875364 2.526262 1.486787 0.000000 5 C 2.439469 2.832789 2.524944 1.472619 0.000000 6 C 1.457888 2.436683 2.871706 2.467737 1.347084 7 H 4.601193 3.453530 2.144649 2.773198 4.219419 8 H 1.088584 2.134173 3.469461 3.962439 3.394615 9 H 2.130449 1.090456 2.186696 3.498142 3.923148 10 C 3.673393 2.440664 1.344041 2.484992 3.777836 11 C 4.220820 3.781775 2.487446 1.346115 2.443588 12 H 3.442590 3.922864 3.497719 2.188041 1.090165 13 H 2.184012 3.392885 3.959651 3.469297 2.133600 14 H 4.877977 4.662991 3.486302 2.137272 2.701399 15 O 5.192574 4.383829 3.337239 3.462156 4.525248 16 O 5.026475 4.892932 4.168623 3.523901 3.746134 17 S 5.135061 4.646013 3.610181 3.158847 3.922993 18 H 4.042610 2.701387 2.138135 3.486232 4.661717 19 H 4.919795 4.219826 2.773119 2.143344 3.453387 6 7 8 9 10 6 C 0.000000 7 H 4.917156 0.000000 8 H 2.184101 5.561035 0.000000 9 H 3.441110 3.718514 2.494434 0.000000 10 C 4.214191 1.081917 4.571661 2.636668 0.000000 11 C 3.676408 2.701864 5.307094 4.658649 2.941442 12 H 2.129935 4.923745 4.305861 5.013165 4.656032 13 H 1.089453 6.000557 2.458469 4.305823 5.301098 14 H 4.043334 3.725047 5.936268 5.612300 4.021205 15 O 5.250025 2.665929 6.101382 4.786938 2.984786 16 O 4.484849 4.598532 5.865447 5.656298 4.640578 17 S 4.809572 3.445442 6.081508 5.307466 3.718416 18 H 4.874094 1.800595 4.763530 2.436676 1.080834 19 H 4.600439 2.090845 6.002750 4.922546 2.702640 11 12 13 14 15 11 C 0.000000 12 H 2.640992 0.000000 13 H 4.574594 2.491870 0.000000 14 H 1.079898 2.438960 4.763962 0.000000 15 O 3.311136 5.010086 6.180239 3.993741 0.000000 16 O 3.494009 3.793717 5.065081 3.606929 2.627441 17 S 2.859793 4.142027 5.610710 3.215321 1.410186 18 H 4.022181 5.611745 5.933061 5.101950 3.541026 19 H 1.080511 3.721001 5.560724 1.801848 3.063778 16 17 18 19 16 O 0.000000 17 S 1.408232 0.000000 18 H 5.422542 4.505849 0.000000 19 H 3.948238 2.955736 3.725477 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): 1.4991252 0.7025311 0.6090983 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 331.1980238483 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 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) = -0.124707286752E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-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 6 -0.000193434 -0.000038581 0.000122885 2 6 -0.000321827 0.000019594 0.000171346 3 6 -0.000236935 0.000087237 0.000055205 4 6 -0.000106326 0.000097479 0.000001751 5 6 0.000054501 0.000036888 -0.000100823 6 6 0.000002868 -0.000015209 -0.000059390 7 1 -0.000023204 0.000015750 -0.000008548 8 1 -0.000018008 -0.000009567 0.000019528 9 1 -0.000036233 -0.000012342 0.000030361 10 6 -0.000272723 0.000132176 0.000013081 11 6 -0.000141362 0.000183484 0.000063670 12 1 0.000014864 0.000016623 -0.000022245 13 1 0.000013704 0.000002726 -0.000010289 14 1 -0.000005434 0.000019231 0.000004105 15 8 0.000675230 -0.000221627 0.000053028 16 8 0.000109909 -0.000022993 -0.000182128 17 16 0.000537463 -0.000312899 -0.000169623 18 1 -0.000030639 0.000005177 0.000008864 19 1 -0.000022414 0.000016854 0.000009222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675230 RMS 0.000157824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015572610 at pt 191 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90855 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910812 0.127436 -0.736524 2 6 0 -2.187991 1.206554 -0.380018 3 6 0 -0.990428 1.100970 0.469999 4 6 0 -0.633189 -0.250243 0.977304 5 6 0 -1.464109 -1.378590 0.524384 6 6 0 -2.532879 -1.203443 -0.276632 7 1 0 0.651533 2.182302 1.326513 8 1 0 -3.790118 0.206067 -1.373450 9 1 0 -2.455682 2.208609 -0.716615 10 6 0 -0.257076 2.194562 0.739284 11 6 0 0.405254 -0.465544 1.806138 12 1 0 -1.169255 -2.369008 0.871664 13 1 0 -3.146584 -2.040084 -0.608727 14 1 0 0.665884 -1.442594 2.185014 15 8 0 2.222906 1.043521 -0.525984 16 8 0 1.845156 -1.458960 -1.233037 17 16 0 2.207400 -0.362848 -0.426794 18 1 0 -0.499575 3.179354 0.365757 19 1 0 1.023339 0.323271 2.210166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468065 1.472357 0.000000 4 C 2.875311 2.526260 1.486860 0.000000 5 C 2.439458 2.832829 2.524985 1.472662 0.000000 6 C 1.457934 2.436744 2.871748 2.467745 1.347061 7 H 4.600967 3.453582 2.144511 2.773036 4.218922 8 H 1.088594 2.134172 3.469499 3.962381 3.394588 9 H 2.130451 1.090445 2.186753 3.498113 3.923174 10 C 3.673328 2.440785 1.343973 2.484992 3.777635 11 C 4.220551 3.781549 2.487400 1.345988 2.443576 12 H 3.442604 3.922904 3.497722 2.188079 1.090169 13 H 2.184047 3.392914 3.959657 3.469320 2.133598 14 H 4.877820 4.662829 3.486310 2.137254 2.701603 15 O 5.219061 4.416322 3.364639 3.477209 4.534752 16 O 5.038096 4.909061 4.182596 3.533950 3.747829 17 S 5.150962 4.667406 3.629477 3.170666 3.926379 18 H 4.042684 2.701642 2.138102 3.486255 4.661581 19 H 4.919235 4.219228 2.772770 2.143117 3.453344 6 7 8 9 10 6 C 0.000000 7 H 4.916688 0.000000 8 H 2.184119 5.560896 0.000000 9 H 3.441169 3.718851 2.494459 0.000000 10 C 4.214001 1.081923 4.571668 2.636989 0.000000 11 C 3.676282 2.702181 5.306787 4.658362 2.941602 12 H 2.129929 4.923066 4.305864 5.013192 4.655724 13 H 1.089445 5.999949 2.458481 4.305853 5.300813 14 H 4.043387 3.725198 5.936051 5.612032 4.021305 15 O 5.265787 2.682868 6.129925 4.825242 3.012658 16 O 4.488562 4.608126 5.877784 5.675823 4.653779 17 S 4.816575 3.460145 6.098364 5.332985 3.738145 18 H 4.874002 1.800614 4.763712 2.437259 1.080806 19 H 4.600185 2.091669 6.002117 4.921802 2.702719 11 12 13 14 15 11 C 0.000000 12 H 2.641116 0.000000 13 H 4.574528 2.491903 0.000000 14 H 1.079862 2.439439 4.764126 0.000000 15 O 3.319627 5.010542 6.192487 3.994320 0.000000 16 O 3.506676 3.787430 5.064083 3.615802 2.627743 17 S 2.871282 4.136723 5.613499 3.219265 1.409948 18 H 4.022274 5.611482 5.932859 5.101998 3.573357 19 H 1.080507 3.721212 5.560563 1.801855 3.073148 16 17 18 19 16 O 0.000000 17 S 1.408087 0.000000 18 H 5.437634 4.528029 0.000000 19 H 3.963253 2.970913 3.725362 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): 1.4982949 0.6984294 0.6054477 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 330.8971688611 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 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) = -0.125473947466E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-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 6 -0.000186609 -0.000036787 0.000124952 2 6 -0.000299629 0.000017742 0.000163932 3 6 -0.000215182 0.000078647 0.000042380 4 6 -0.000094475 0.000087144 -0.000006595 5 6 0.000050833 0.000034285 -0.000099793 6 6 -0.000002554 -0.000009379 -0.000051250 7 1 -0.000021048 0.000013800 -0.000011551 8 1 -0.000016788 -0.000009327 0.000020589 9 1 -0.000032911 -0.000013470 0.000029706 10 6 -0.000238240 0.000115768 -0.000009010 11 6 -0.000125721 0.000165551 0.000048012 12 1 0.000013373 0.000017596 -0.000022284 13 1 0.000011931 0.000003614 -0.000009008 14 1 -0.000004551 0.000017691 0.000002580 15 8 0.000609191 -0.000207778 0.000068144 16 8 0.000104973 -0.000010837 -0.000165785 17 16 0.000494849 -0.000282857 -0.000138986 18 1 -0.000026676 0.000003974 0.000006374 19 1 -0.000020767 0.000014622 0.000007593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609191 RMS 0.000143899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017871423 at pt 287 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17425 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919441 0.126344 -0.731331 2 6 0 -2.200831 1.207618 -0.372890 3 6 0 -0.999202 1.104390 0.471770 4 6 0 -0.636932 -0.246344 0.976961 5 6 0 -1.462011 -1.377369 0.519930 6 6 0 -2.533020 -1.204592 -0.278571 7 1 0 0.644468 2.188499 1.321171 8 1 0 -3.801543 0.203179 -1.364616 9 1 0 -2.474894 2.209727 -0.704114 10 6 0 -0.267065 2.199360 0.738442 11 6 0 0.400062 -0.458605 1.808199 12 1 0 -1.160957 -2.367685 0.862153 13 1 0 -3.142421 -2.043141 -0.613737 14 1 0 0.663806 -1.435012 2.186479 15 8 0 2.242255 1.038408 -0.523510 16 8 0 1.848469 -1.459620 -1.238568 17 16 0 2.215365 -0.367879 -0.428741 18 1 0 -0.513783 3.184010 0.367392 19 1 0 1.014661 0.332150 2.213741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468066 1.472420 0.000000 4 C 2.875240 2.526239 1.486923 0.000000 5 C 2.439449 2.832868 2.525003 1.472701 0.000000 6 C 1.457980 2.436802 2.871761 2.467742 1.347040 7 H 4.600728 3.453650 2.144393 2.772892 4.218371 8 H 1.088603 2.134173 3.469526 3.962299 3.394563 9 H 2.130458 1.090433 2.186811 3.498057 3.923197 10 C 3.673245 2.440914 1.343911 2.484987 3.777384 11 C 4.220247 3.781282 2.487355 1.345871 2.443579 12 H 3.442621 3.922940 3.497695 2.188120 1.090172 13 H 2.184082 3.392938 3.959630 3.469333 2.133597 14 H 4.877613 4.662618 3.486313 2.137237 2.701814 15 O 5.245775 4.448857 3.391457 3.491665 4.543823 16 O 5.050301 4.925483 4.196264 3.543702 3.749447 17 S 5.167403 4.689147 3.648553 3.182196 3.929649 18 H 4.042735 2.701902 2.138070 3.486269 4.661392 19 H 4.918635 4.218589 2.772446 2.142905 3.453310 6 7 8 9 10 6 C 0.000000 7 H 4.916164 0.000000 8 H 2.184139 5.560751 0.000000 9 H 3.441227 3.719227 2.494493 0.000000 10 C 4.213758 1.081935 4.571665 2.637344 0.000000 11 C 3.676150 2.702608 5.306430 4.658013 2.941805 12 H 2.129928 4.922303 4.305872 5.013215 4.655346 13 H 1.089436 5.999264 2.458498 4.305885 5.300460 14 H 4.043422 3.725448 5.935763 5.611692 4.021441 15 O 5.281505 2.697866 6.158941 4.863753 3.039247 16 O 4.492670 4.616346 5.890961 5.695719 4.666068 17 S 4.823879 3.473468 6.115975 5.358956 3.757059 18 H 4.873850 1.800634 4.763881 2.437889 1.080779 19 H 4.599917 2.092786 6.001424 4.920992 2.702924 11 12 13 14 15 11 C 0.000000 12 H 2.641282 0.000000 13 H 4.574463 2.491943 0.000000 14 H 1.079827 2.439975 4.764283 0.000000 15 O 3.327400 5.010328 6.204741 3.994164 0.000000 16 O 3.518906 3.780775 5.063585 3.624221 2.628025 17 S 2.882266 4.131003 5.616636 3.222651 1.409733 18 H 4.022398 5.611144 5.932576 5.102073 3.604589 19 H 1.080505 3.721453 5.560393 1.801861 3.081936 16 17 18 19 16 O 0.000000 17 S 1.407953 0.000000 18 H 5.451847 4.549504 0.000000 19 H 3.977953 2.985706 3.725352 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): 1.4979654 0.6943626 0.6017983 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 330.6063086061 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 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) = -0.126174221081E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 6 -0.000179992 -0.000035416 0.000126689 2 6 -0.000278484 0.000016304 0.000157623 3 6 -0.000194970 0.000071104 0.000030591 4 6 -0.000083987 0.000077409 -0.000013668 5 6 0.000046542 0.000031666 -0.000098759 6 6 -0.000007517 -0.000003938 -0.000043873 7 1 -0.000019382 0.000011881 -0.000014595 8 1 -0.000015386 -0.000009181 0.000021689 9 1 -0.000029654 -0.000014633 0.000029236 10 6 -0.000206043 0.000099926 -0.000029603 11 6 -0.000112379 0.000148812 0.000034965 12 1 0.000011803 0.000018611 -0.000022338 13 1 0.000010259 0.000004409 -0.000007888 14 1 -0.000003881 0.000016232 0.000001361 15 8 0.000548220 -0.000193918 0.000081378 16 8 0.000100946 0.000000239 -0.000150612 17 16 0.000456156 -0.000254940 -0.000112452 18 1 -0.000022954 0.000002889 0.000004093 19 1 -0.000019296 0.000012544 0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548220 RMS 0.000131339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020620152 at pt 287 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43994 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928553 0.125321 -0.725582 2 6 0 -2.213948 1.208668 -0.365432 3 6 0 -1.007832 1.107698 0.473189 4 6 0 -0.640562 -0.242538 0.976259 5 6 0 -1.459870 -1.376151 0.515159 6 6 0 -2.533433 -1.205656 -0.280367 7 1 0 0.638352 2.194346 1.314181 8 1 0 -3.813762 0.200416 -1.354739 9 1 0 -2.494506 2.210822 -0.690993 10 6 0 -0.276447 2.203903 0.736539 11 6 0 0.394997 -0.451819 1.809861 12 1 0 -1.152443 -2.366355 0.852003 13 1 0 -3.138634 -2.046030 -0.618529 14 1 0 0.661861 -1.427600 2.187470 15 8 0 2.261278 1.033300 -0.520347 16 8 0 1.851940 -1.459997 -1.244112 17 16 0 2.223398 -0.372854 -0.430405 18 1 0 -0.527311 3.188374 0.367878 19 1 0 1.006015 0.340846 2.217079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468053 1.472479 0.000000 4 C 2.875149 2.526198 1.486978 0.000000 5 C 2.439444 2.832907 2.524996 1.472737 0.000000 6 C 1.458025 2.436857 2.871744 2.467725 1.347022 7 H 4.600468 3.453733 2.144293 2.772763 4.217750 8 H 1.088611 2.134176 3.469543 3.962191 3.394538 9 H 2.130471 1.090420 2.186870 3.497972 3.923219 10 C 3.673141 2.441053 1.343853 2.484978 3.777073 11 C 4.219898 3.780966 2.487310 1.345761 2.443598 12 H 3.442643 3.922975 3.497635 2.188163 1.090174 13 H 2.184116 3.392958 3.959567 3.469336 2.133597 14 H 4.877346 4.662348 3.486311 2.137220 2.702038 15 O 5.272655 4.481339 3.417561 3.505463 4.552435 16 O 5.063124 4.942196 4.209569 3.553143 3.751020 17 S 5.184391 4.711207 3.667337 3.193424 3.932831 18 H 4.042760 2.702170 2.138038 3.486275 4.661142 19 H 4.917980 4.217895 2.772146 2.142706 3.453288 6 7 8 9 10 6 C 0.000000 7 H 4.915569 0.000000 8 H 2.184160 5.560595 0.000000 9 H 3.441286 3.719650 2.494540 0.000000 10 C 4.213452 1.081952 4.571652 2.637741 0.000000 11 C 3.676006 2.703166 5.306011 4.657591 2.942060 12 H 2.129934 4.921437 4.305884 5.013234 4.654885 13 H 1.089427 5.998482 2.458520 4.305920 5.300024 14 H 4.043437 3.725812 5.935392 5.611266 4.021621 15 O 5.297147 2.710610 6.188378 4.902362 3.064331 16 O 4.497221 4.622973 5.905031 5.715982 4.677304 17 S 4.831513 3.485178 6.134357 5.385342 3.775005 18 H 4.873628 1.800654 4.764039 2.438580 1.080753 19 H 4.599630 2.094245 6.000655 4.920095 2.703274 11 12 13 14 15 11 C 0.000000 12 H 2.641497 0.000000 13 H 4.574399 2.491993 0.000000 14 H 1.079793 2.440580 4.764436 0.000000 15 O 3.334435 5.009440 6.216990 3.993299 0.000000 16 O 3.530702 3.773791 5.063657 3.632230 2.628293 17 S 2.892763 4.124914 5.620169 3.225547 1.409537 18 H 4.022558 5.610720 5.932200 5.102182 3.634490 19 H 1.080504 3.721734 5.560213 1.801865 3.090094 16 17 18 19 16 O 0.000000 17 S 1.407828 0.000000 18 H 5.465044 4.570121 0.000000 19 H 3.992301 3.000094 3.725460 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): 1.4981605 0.6903356 0.5981596 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 330.3262349774 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 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) = -0.126815057909E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 6 -0.000173728 -0.000034436 0.000128265 2 6 -0.000258308 0.000015289 0.000152396 3 6 -0.000176193 0.000064772 0.000019705 4 6 -0.000074697 0.000068289 -0.000019688 5 6 0.000041696 0.000029038 -0.000097850 6 6 -0.000012059 0.000001132 -0.000037108 7 1 -0.000018287 0.000009972 -0.000017715 8 1 -0.000013792 -0.000009123 0.000022871 9 1 -0.000026447 -0.000015817 0.000028942 10 6 -0.000176172 0.000084454 -0.000048902 11 6 -0.000101058 0.000133235 0.000024116 12 1 0.000010172 0.000019658 -0.000022427 13 1 0.000008677 0.000005101 -0.000006916 14 1 -0.000003384 0.000014838 0.000000404 15 8 0.000492178 -0.000180154 0.000093015 16 8 0.000097743 0.000010373 -0.000136625 17 16 0.000421125 -0.000229161 -0.000089385 18 1 -0.000019479 0.000001915 0.000001997 19 1 -0.000017985 0.000010625 0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492178 RMS 0.000120097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023911087 at pt 287 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70562 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938154 0.124381 -0.719240 2 6 0 -2.227313 1.209705 -0.357623 3 6 0 -1.016267 1.110866 0.474219 4 6 0 -0.644075 -0.238856 0.975187 5 6 0 -1.457715 -1.374948 0.510065 6 6 0 -2.534151 -1.206627 -0.282008 7 1 0 0.633327 2.199754 1.305361 8 1 0 -3.826794 0.197805 -1.343752 9 1 0 -2.514470 2.211896 -0.677211 10 6 0 -0.285113 2.208136 0.733463 11 6 0 0.390040 -0.445234 1.811135 12 1 0 -1.143761 -2.365031 0.841196 13 1 0 -3.135282 -2.048729 -0.623089 14 1 0 0.659997 -1.420407 2.188022 15 8 0 2.279884 1.028239 -0.516457 16 8 0 1.855592 -1.460064 -1.249656 17 16 0 2.231492 -0.377742 -0.431778 18 1 0 -0.540023 3.192399 0.367099 19 1 0 0.997403 0.349296 2.220181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468024 1.472536 0.000000 4 C 2.875034 2.526134 1.487025 0.000000 5 C 2.439442 2.832948 2.524962 1.472772 0.000000 6 C 1.458071 2.436909 2.871693 2.467693 1.347006 7 H 4.600180 3.453835 2.144210 2.772650 4.217043 8 H 1.088618 2.134182 3.469548 3.962052 3.394514 9 H 2.130492 1.090405 2.186932 3.497854 3.923240 10 C 3.673011 2.441203 1.343799 2.484965 3.776691 11 C 4.219494 3.780591 2.487266 1.345658 2.443635 12 H 3.442670 3.923007 3.497539 2.188209 1.090174 13 H 2.184150 3.392974 3.959463 3.469328 2.133599 14 H 4.877010 4.662012 3.486305 2.137203 2.702279 15 O 5.299623 4.513644 3.442801 3.518532 4.560560 16 O 5.076594 4.959184 4.222440 3.562249 3.752582 17 S 5.201923 4.733542 3.685745 3.204329 3.935954 18 H 4.042759 2.702452 2.138005 3.486274 4.660822 19 H 4.917254 4.217128 2.771866 2.142518 3.453277 6 7 8 9 10 6 C 0.000000 7 H 4.914884 0.000000 8 H 2.184183 5.560421 0.000000 9 H 3.441347 3.720130 2.494601 0.000000 10 C 4.213070 1.081975 4.571626 2.638190 0.000000 11 C 3.675848 2.703878 5.305517 4.657079 2.942377 12 H 2.129947 4.920442 4.305902 5.013249 4.654325 13 H 1.089417 5.997578 2.458549 4.305957 5.299490 14 H 4.043431 3.726307 5.934925 5.610742 4.021853 15 O 5.312676 2.720775 6.218164 4.940922 3.087664 16 O 4.502268 4.627776 5.920042 5.736587 4.687332 17 S 4.839507 3.495034 6.153518 5.412080 3.791814 18 H 4.873327 1.800675 4.764187 2.439347 1.080729 19 H 4.599317 2.096101 5.999788 4.919087 2.703787 11 12 13 14 15 11 C 0.000000 12 H 2.641770 0.000000 13 H 4.574334 2.492054 0.000000 14 H 1.079760 2.441269 4.764585 0.000000 15 O 3.340706 5.007879 6.229215 3.991755 0.000000 16 O 3.542057 3.766529 5.064379 3.639870 2.628547 17 S 2.902784 4.118508 5.624149 3.228017 1.409360 18 H 4.022764 5.610195 5.931717 5.102331 3.662804 19 H 1.080503 3.722063 5.560017 1.801867 3.097565 16 17 18 19 16 O 0.000000 17 S 1.407710 0.000000 18 H 5.477069 4.589706 0.000000 19 H 4.006251 3.014041 3.725698 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): 1.4989055 0.6863556 0.5945435 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 330.0579350724 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 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) = -0.127403269481E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 6 -0.000167900 -0.000033805 0.000129771 2 6 -0.000239040 0.000014706 0.000148243 3 6 -0.000158705 0.000059836 0.000009637 4 6 -0.000066505 0.000059785 -0.000024841 5 6 0.000036385 0.000026418 -0.000097168 6 6 -0.000016227 0.000005849 -0.000030811 7 1 -0.000017836 0.000008051 -0.000020943 8 1 -0.000011999 -0.000009144 0.000024161 9 1 -0.000023299 -0.000016996 0.000028814 10 6 -0.000148713 0.000069133 -0.000067079 11 6 -0.000091473 0.000118798 0.000015090 12 1 0.000008489 0.000020721 -0.000022560 13 1 0.000007171 0.000005680 -0.000006067 14 1 -0.000003033 0.000013495 -0.000000334 15 8 0.000440912 -0.000166535 0.000103317 16 8 0.000095279 0.000019650 -0.000123850 17 16 0.000389557 -0.000205554 -0.000069229 18 1 -0.000016253 0.000001041 0.000000049 19 1 -0.000016811 0.000008872 0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440912 RMS 0.000110141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027839679 at pt 287 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.97129 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948241 0.123537 -0.712274 2 6 0 -2.240883 1.210725 -0.349452 3 6 0 -1.024451 1.113863 0.474825 4 6 0 -0.647464 -0.235333 0.973738 5 6 0 -1.455581 -1.373777 0.504649 6 6 0 -2.535209 -1.207496 -0.283478 7 1 0 0.629529 2.204628 1.294537 8 1 0 -3.840643 0.195378 -1.331596 9 1 0 -2.534714 2.212953 -0.662743 10 6 0 -0.292952 2.212001 0.729107 11 6 0 0.385180 -0.438904 1.812032 12 1 0 -1.134973 -2.363730 0.829728 13 1 0 -3.132429 -2.051212 -0.627396 14 1 0 0.658163 -1.413489 2.188169 15 8 0 2.297967 1.023271 -0.511809 16 8 0 1.859442 -1.459798 -1.255183 17 16 0 2.239629 -0.382505 -0.432848 18 1 0 -0.551773 3.196031 0.364936 19 1 0 0.988838 0.357434 2.223041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467979 1.472590 0.000000 4 C 2.874891 2.526044 1.487065 0.000000 5 C 2.439444 2.832991 2.524899 1.472804 0.000000 6 C 1.458119 2.436959 2.871606 2.467645 1.346993 7 H 4.599856 3.453956 2.144142 2.772550 4.216230 8 H 1.088624 2.134190 3.469541 3.961877 3.394490 9 H 2.130521 1.090389 2.186997 3.497697 3.923259 10 C 3.672850 2.441369 1.343748 2.484948 3.776228 11 C 4.219023 3.780145 2.487220 1.345560 2.443694 12 H 3.442704 3.923039 3.497403 2.188259 1.090171 13 H 2.184184 3.392984 3.959313 3.469308 2.133603 14 H 4.876594 4.661597 3.486293 2.137184 2.702541 15 O 5.326576 4.545620 3.467003 3.530793 4.568167 16 O 5.090728 4.976415 4.234796 3.570992 3.754169 17 S 5.219976 4.756083 3.703674 3.214880 3.939047 18 H 4.042729 2.702755 2.137972 3.486267 4.660422 19 H 4.916440 4.216270 2.771602 2.142339 3.453281 6 7 8 9 10 6 C 0.000000 7 H 4.914091 0.000000 8 H 2.184208 5.560225 0.000000 9 H 3.441411 3.720679 2.494679 0.000000 10 C 4.212601 1.082006 4.571584 2.638701 0.000000 11 C 3.675672 2.704768 5.304931 4.656461 2.942768 12 H 2.129968 4.919290 4.305927 5.013260 4.653648 13 H 1.089408 5.996527 2.458583 4.305997 5.298841 14 H 4.043401 3.726951 5.934345 5.610101 4.022146 15 O 5.328043 2.728035 6.248199 4.979250 3.108989 16 O 4.507862 4.630527 5.936027 5.757490 4.695989 17 S 4.847885 3.502790 6.173443 5.439081 3.807305 18 H 4.872936 1.800698 4.764326 2.440209 1.080705 19 H 4.598973 2.098416 5.998800 4.917939 2.704486 11 12 13 14 15 11 C 0.000000 12 H 2.642110 0.000000 13 H 4.574267 2.492129 0.000000 14 H 1.079729 2.442060 4.764733 0.000000 15 O 3.346183 5.005654 6.241395 3.989566 0.000000 16 O 3.552953 3.759051 5.065833 3.647175 2.628791 17 S 2.912326 4.111847 5.628627 3.230122 1.409200 18 H 4.023023 5.609554 5.931110 5.102528 3.689252 19 H 1.080502 3.722449 5.559803 1.801868 3.104281 16 17 18 19 16 O 0.000000 17 S 1.407600 0.000000 18 H 5.487757 4.608069 0.000000 19 H 4.019742 3.027496 3.726080 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): 1.5002251 0.6824330 0.5909651 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 329.8025854372 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 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) = -0.127945557194E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 6 -0.000162590 -0.000033446 0.000131311 2 6 -0.000220616 0.000014548 0.000145121 3 6 -0.000142383 0.000056471 0.000000324 4 6 -0.000059273 0.000051942 -0.000029283 5 6 0.000030640 0.000023811 -0.000096782 6 6 -0.000020025 0.000010204 -0.000024878 7 1 -0.000018086 0.000006083 -0.000024297 8 1 -0.000010004 -0.000009228 0.000025581 9 1 -0.000020202 -0.000018132 0.000028826 10 6 -0.000123762 0.000053749 -0.000084280 11 6 -0.000083381 0.000105475 0.000007544 12 1 0.000006775 0.000021763 -0.000022731 13 1 0.000005731 0.000006130 -0.000005318 14 1 -0.000002791 0.000012192 -0.000000895 15 8 0.000394230 -0.000153179 0.000112542 16 8 0.000093491 0.000028165 -0.000112272 17 16 0.000361280 -0.000184097 -0.000051563 18 1 -0.000013281 0.000000255 -0.000001775 19 1 -0.000015754 0.000007293 0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394230 RMS 0.000101447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032497637 at pt 287 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23694 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958796 0.122806 -0.704664 2 6 0 -2.254596 1.211728 -0.340918 3 6 0 -1.032318 1.116658 0.474972 4 6 0 -0.650721 -0.232009 0.971906 5 6 0 -1.453503 -1.372652 0.498919 6 6 0 -2.536639 -1.208253 -0.284757 7 1 0 0.627078 2.208872 1.281568 8 1 0 -3.855289 0.193169 -1.318229 9 1 0 -2.555135 2.213997 -0.647583 10 6 0 -0.299853 2.215437 0.723377 11 6 0 0.380410 -0.432888 1.812558 12 1 0 -1.126155 -2.362471 0.817609 13 1 0 -3.130147 -2.053450 -0.631423 14 1 0 0.656314 -1.406907 2.187942 15 8 0 2.315408 1.018446 -0.506377 16 8 0 1.863504 -1.459174 -1.260671 17 16 0 2.247787 -0.387106 -0.433604 18 1 0 -0.562416 3.199215 0.361281 19 1 0 0.980343 0.365185 2.225650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467914 1.472643 0.000000 4 C 2.874716 2.525926 1.487099 0.000000 5 C 2.439450 2.833037 2.524805 1.472835 0.000000 6 C 1.458169 2.437008 2.871477 2.467578 1.346981 7 H 4.599487 3.454099 2.144090 2.772464 4.215290 8 H 1.088629 2.134202 3.469520 3.961660 3.394466 9 H 2.130559 1.090371 2.187065 3.497497 3.923278 10 C 3.672654 2.441552 1.343698 2.484928 3.775669 11 C 4.218471 3.779614 2.487173 1.345466 2.443776 12 H 3.442745 3.923069 3.497220 2.188313 1.090166 13 H 2.184219 3.392988 3.959114 3.469274 2.133610 14 H 4.876085 4.661092 3.486276 2.137163 2.702831 15 O 5.353384 4.577082 3.489980 3.542157 4.575223 16 O 5.105524 4.993837 4.246546 3.579338 3.755820 17 S 5.238511 4.778736 3.721009 3.225037 3.942138 18 H 4.042669 2.703084 2.137938 3.486253 4.659931 19 H 4.915517 4.215298 2.771352 2.142168 3.453301 6 7 8 9 10 6 C 0.000000 7 H 4.913168 0.000000 8 H 2.184236 5.560001 0.000000 9 H 3.441479 3.721307 2.494777 0.000000 10 C 4.212030 1.082045 4.571525 2.639286 0.000000 11 C 3.675472 2.705862 5.304236 4.655719 2.943246 12 H 2.129999 4.917953 4.305958 5.013266 4.652838 13 H 1.089397 5.995303 2.458624 4.306042 5.298060 14 H 4.043346 3.727764 5.933636 5.609327 4.022509 15 O 5.343188 2.732091 6.278351 5.017118 3.128046 16 O 4.514048 4.631014 5.952994 5.778618 4.703118 17 S 4.856663 3.508221 6.194095 5.466223 3.821296 18 H 4.872443 1.800723 4.764460 2.441186 1.080682 19 H 4.598588 2.101254 5.997667 4.916623 2.705395 11 12 13 14 15 11 C 0.000000 12 H 2.642528 0.000000 13 H 4.574196 2.492222 0.000000 14 H 1.079698 2.442971 4.764883 0.000000 15 O 3.350828 5.002789 6.253499 3.986763 0.000000 16 O 3.563365 3.751434 5.068102 3.654172 2.629026 17 S 2.921376 4.105008 5.633650 3.231916 1.409058 18 H 4.023344 5.608779 5.930362 5.102779 3.713551 19 H 1.080502 3.722905 5.559567 1.801867 3.110164 16 17 18 19 16 O 0.000000 17 S 1.407495 0.000000 18 H 5.496945 4.625017 0.000000 19 H 4.032703 3.040393 3.726622 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): 1.5021398 0.6785814 0.5874419 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 329.5615129426 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 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) = -0.128448496525E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 6 -0.000157835 -0.000033226 0.000132922 2 6 -0.000202991 0.000014789 0.000142979 3 6 -0.000127072 0.000054796 -0.000008301 4 6 -0.000052907 0.000044796 -0.000033162 5 6 0.000024509 0.000021242 -0.000096728 6 6 -0.000023478 0.000014151 -0.000019178 7 1 -0.000019059 0.000004050 -0.000027767 8 1 -0.000007813 -0.000009347 0.000027124 9 1 -0.000017181 -0.000019171 0.000028944 10 6 -0.000101417 0.000038120 -0.000100608 11 6 -0.000076526 0.000093222 0.000001166 12 1 0.000005049 0.000022727 -0.000022924 13 1 0.000004359 0.000006440 -0.000004655 14 1 -0.000002637 0.000010925 -0.000001311 15 8 0.000351907 -0.000140197 0.000120929 16 8 0.000092310 0.000035981 -0.000101890 17 16 0.000336152 -0.000164736 -0.000036009 18 1 -0.000010581 -0.000000463 -0.000003493 19 1 -0.000014790 0.000005900 0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351907 RMS 0.000093991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037931086 at pt 382 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.50258 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969783 0.122203 -0.696402 2 6 0 -2.268372 1.212713 -0.332036 3 6 0 -1.039804 1.119221 0.474629 4 6 0 -0.653833 -0.228923 0.969690 5 6 0 -1.451524 -1.371591 0.492898 6 6 0 -2.538472 -1.208889 -0.285823 7 1 0 0.626060 2.212390 1.266358 8 1 0 -3.870685 0.191212 -1.303636 9 1 0 -2.575603 2.215032 -0.631754 10 6 0 -0.305722 2.218383 0.716203 11 6 0 0.375732 -0.427246 1.812719 12 1 0 -1.117395 -2.361273 0.804877 13 1 0 -3.128502 -2.055416 -0.635135 14 1 0 0.654411 -1.400725 2.187369 15 8 0 2.332079 1.013815 -0.500153 16 8 0 1.867785 -1.458173 -1.266096 17 16 0 2.255936 -0.391503 -0.434038 18 1 0 -0.571820 3.201901 0.356050 19 1 0 0.971954 0.372475 2.227987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467829 1.472695 0.000000 4 C 2.874505 2.525775 1.487128 0.000000 5 C 2.439460 2.833087 2.524676 1.472866 0.000000 6 C 1.458221 2.437056 2.871304 2.467490 1.346972 7 H 4.599065 3.454266 2.144051 2.772390 4.214204 8 H 1.088632 2.134216 3.469484 3.961396 3.394440 9 H 2.130608 1.090351 2.187137 3.497248 3.923297 10 C 3.672416 2.441756 1.343648 2.484903 3.775002 11 C 4.217826 3.778985 2.487124 1.345375 2.443886 12 H 3.442794 3.923098 3.496988 2.188372 1.090158 13 H 2.184255 3.392987 3.958858 3.469226 2.133619 14 H 4.875472 4.660485 3.486254 2.137139 2.703155 15 O 5.379891 4.607817 3.511539 3.552535 4.581699 16 O 5.120957 5.011377 4.257600 3.587249 3.757575 17 S 5.257458 4.801383 3.737628 3.234756 3.945256 18 H 4.042576 2.703446 2.137902 3.486235 4.659339 19 H 4.914466 4.214194 2.771112 2.142002 3.453339 6 7 8 9 10 6 C 0.000000 7 H 4.912095 0.000000 8 H 2.184266 5.559743 0.000000 9 H 3.441552 3.722027 2.494896 0.000000 10 C 4.211344 1.082093 4.571447 2.639955 0.000000 11 C 3.675245 2.707186 5.303416 4.654833 2.943821 12 H 2.130041 4.916401 4.305997 5.013267 4.651874 13 H 1.089387 5.993878 2.458671 4.306092 5.297127 14 H 4.043263 3.728762 5.932779 5.608400 4.022950 15 O 5.358042 2.732699 6.308450 5.054264 3.144599 16 O 4.520860 4.629064 5.970922 5.799873 4.708578 17 S 4.865843 3.511140 6.215403 5.493350 3.833622 18 H 4.871836 1.800752 4.764590 2.442298 1.080660 19 H 4.598156 2.104675 5.996363 4.915110 2.706534 11 12 13 14 15 11 C 0.000000 12 H 2.643035 0.000000 13 H 4.574121 2.492335 0.000000 14 H 1.079669 2.444020 4.765037 0.000000 15 O 3.354598 4.999319 6.265488 3.983384 0.000000 16 O 3.573253 3.743770 5.071262 3.660874 2.629251 17 S 2.929909 4.098081 5.639257 3.233448 1.408932 18 H 4.023736 5.607852 5.929456 5.103091 3.735429 19 H 1.080501 3.723440 5.559304 1.801866 3.115125 16 17 18 19 16 O 0.000000 17 S 1.407397 0.000000 18 H 5.504482 4.640366 0.000000 19 H 4.045047 3.052647 3.727336 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): 1.5046625 0.6748170 0.5839940 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 329.3361010210 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 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) = -0.128918473311E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 6 -0.000153628 -0.000032992 0.000134617 2 6 -0.000186184 0.000015370 0.000141686 3 6 -0.000112626 0.000054836 -0.000016264 4 6 -0.000047305 0.000038374 -0.000036611 5 6 0.000018040 0.000018727 -0.000096974 6 6 -0.000026609 0.000017648 -0.000013636 7 1 -0.000020712 0.000001943 -0.000031305 8 1 -0.000005463 -0.000009469 0.000028762 9 1 -0.000014270 -0.000020042 0.000029124 10 6 -0.000081760 0.000022147 -0.000116125 11 6 -0.000070672 0.000081997 -0.000004329 12 1 0.000003348 0.000023538 -0.000023113 13 1 0.000003050 0.000006599 -0.000004047 14 1 -0.000002544 0.000009693 -0.000001623 15 8 0.000313680 -0.000127722 0.000128691 16 8 0.000091677 0.000043144 -0.000092688 17 16 0.000314026 -0.000147360 -0.000022248 18 1 -0.000008162 -0.000001137 -0.000005118 19 1 -0.000013887 0.000004703 0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314026 RMS 0.000087742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044295004 at pt 50 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76820 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981145 0.121744 -0.687501 2 6 0 -2.282114 1.213679 -0.322837 3 6 0 -1.046845 1.121522 0.473777 4 6 0 -0.656789 -0.226110 0.967097 5 6 0 -1.449686 -1.370608 0.486618 6 6 0 -2.540729 -1.209394 -0.286653 7 1 0 0.626520 2.215099 1.248880 8 1 0 -3.886751 0.189537 -1.287839 9 1 0 -2.595962 2.216062 -0.615314 10 6 0 -0.310490 2.220789 0.707557 11 6 0 0.371158 -0.422036 1.812515 12 1 0 -1.108793 -2.360153 0.791593 13 1 0 -3.127559 -2.057084 -0.638492 14 1 0 0.652430 -1.395003 2.186475 15 8 0 2.347853 1.009429 -0.493143 16 8 0 1.872286 -1.456785 -1.271431 17 16 0 2.264040 -0.395660 -0.434146 18 1 0 -0.579879 3.204044 0.349202 19 1 0 0.963722 0.379236 2.230022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467720 1.472745 0.000000 4 C 2.874252 2.525590 1.487152 0.000000 5 C 2.439474 2.833142 2.524511 1.472895 0.000000 6 C 1.458278 2.437104 2.871083 2.467380 1.346964 7 H 4.598582 3.454459 2.144025 2.772325 4.212952 8 H 1.088634 2.134233 3.469431 3.961079 3.394412 9 H 2.130668 1.090328 2.187213 3.496944 3.923315 10 C 3.672135 2.441983 1.343599 2.484874 3.774216 11 C 4.217074 3.778247 2.487072 1.345287 2.444027 12 H 3.442853 3.923126 3.496700 2.188435 1.090146 13 H 2.184291 3.392979 3.958542 3.469162 2.133631 14 H 4.874744 4.659766 3.486225 2.137112 2.703517 15 O 5.405920 4.637598 3.531497 3.561843 4.587571 16 O 5.136975 5.028941 4.267874 3.594689 3.759477 17 S 5.276728 4.823887 3.753415 3.243990 3.948430 18 H 4.042450 2.703848 2.137866 3.486210 4.658635 19 H 4.913270 4.212938 2.770878 2.141841 3.453397 6 7 8 9 10 6 C 0.000000 7 H 4.910853 0.000000 8 H 2.184298 5.559447 0.000000 9 H 3.441631 3.722850 2.495041 0.000000 10 C 4.210531 1.082151 4.571348 2.640718 0.000000 11 C 3.674987 2.708759 5.302453 4.653786 2.944504 12 H 2.130094 4.914606 4.306043 5.013263 4.650740 13 H 1.089375 5.992231 2.458725 4.306148 5.296028 14 H 4.043152 3.729958 5.931761 5.607304 4.023476 15 O 5.372526 2.729702 6.338300 5.090402 3.158459 16 O 4.528321 4.624569 5.989754 5.821128 4.712267 17 S 4.875420 3.511426 6.237265 5.520284 3.844151 18 H 4.871107 1.800786 4.764719 2.443561 1.080638 19 H 4.597671 2.108729 5.994866 4.913372 2.707921 11 12 13 14 15 11 C 0.000000 12 H 2.643641 0.000000 13 H 4.574040 2.492471 0.000000 14 H 1.079640 2.445223 4.765198 0.000000 15 O 3.357450 4.995301 6.277321 3.979459 0.000000 16 O 3.582571 3.736172 5.075374 3.667285 2.629469 17 S 2.937888 4.091171 5.645479 3.234753 1.408822 18 H 4.024203 5.606759 5.928379 5.103468 3.754662 19 H 1.080501 3.724064 5.559012 1.801866 3.119069 16 17 18 19 16 O 0.000000 17 S 1.407303 0.000000 18 H 5.510253 4.653963 0.000000 19 H 4.056678 3.064161 3.728234 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): 1.5077951 0.6711573 0.5806420 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 329.1276436399 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 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) = -0.129361572151E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 6 -0.000149964 -0.000032550 0.000136415 2 6 -0.000170225 0.000016192 0.000141061 3 6 -0.000098947 0.000056438 -0.000023589 4 6 -0.000042407 0.000032682 -0.000039743 5 6 0.000011330 0.000016311 -0.000097457 6 6 -0.000029469 0.000020630 -0.000008179 7 1 -0.000022934 -0.000000224 -0.000034814 8 1 -0.000003016 -0.000009548 0.000030438 9 1 -0.000011509 -0.000020674 0.000029294 10 6 -0.000064805 0.000005887 -0.000130824 11 6 -0.000065568 0.000071730 -0.000009215 12 1 0.000001704 0.000024118 -0.000023259 13 1 0.000001813 0.000006605 -0.000003478 14 1 -0.000002497 0.000008502 -0.000001858 15 8 0.000279252 -0.000115944 0.000136000 16 8 0.000091527 0.000049717 -0.000084615 17 16 0.000294753 -0.000131786 -0.000010022 18 1 -0.000006026 -0.000001792 -0.000006669 19 1 -0.000013011 0.000003705 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294753 RMS 0.000082653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051105422 at pt 101 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03381 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992809 0.121440 -0.677995 2 6 0 -2.295717 1.214626 -0.313372 3 6 0 -1.053389 1.123542 0.472407 4 6 0 -0.659578 -0.223601 0.964138 5 6 0 -1.448034 -1.369715 0.480129 6 6 0 -2.543424 -1.209763 -0.287225 7 1 0 0.628441 2.216936 1.229188 8 1 0 -3.903378 0.188172 -1.270899 9 1 0 -2.616038 2.217092 -0.598352 10 6 0 -0.314125 2.222615 0.697456 11 6 0 0.366710 -0.417306 1.811942 12 1 0 -1.100457 -2.359127 0.777851 13 1 0 -3.127371 -2.058434 -0.641450 14 1 0 0.650363 -1.389792 2.185273 15 8 0 2.362616 1.005330 -0.485374 16 8 0 1.877000 -1.455006 -1.276652 17 16 0 2.272063 -0.399543 -0.433931 18 1 0 -0.586531 3.205612 0.340741 19 1 0 0.955712 0.385408 2.231714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346827 0.000000 3 C 2.467586 1.472794 0.000000 4 C 2.873955 2.525367 1.487171 0.000000 5 C 2.439492 2.833201 2.524309 1.472924 0.000000 6 C 1.458338 2.437152 2.870811 2.467246 1.346958 7 H 4.598032 3.454679 2.144010 2.772267 4.211521 8 H 1.088634 2.134254 3.469361 3.960704 3.394381 9 H 2.130741 1.090302 2.187293 3.496583 3.923333 10 C 3.671805 2.442236 1.343547 2.484840 3.773303 11 C 4.216207 3.777390 2.487015 1.345200 2.444199 12 H 3.442920 3.923153 3.496355 2.188504 1.090131 13 H 2.184329 3.392964 3.958162 3.469081 2.133646 14 H 4.873892 4.658927 3.486190 2.137082 2.703921 15 O 5.431293 4.666203 3.549705 3.570016 4.592830 16 O 5.153505 5.046426 4.277300 3.601629 3.761570 17 S 5.296213 4.846100 3.768271 3.252703 3.951691 18 H 4.042290 2.704293 2.137828 3.486181 4.657814 19 H 4.911914 4.211514 2.770647 2.141682 3.453477 6 7 8 9 10 6 C 0.000000 7 H 4.909430 0.000000 8 H 2.184333 5.559109 0.000000 9 H 3.441717 3.723781 2.495212 0.000000 10 C 4.209583 1.082220 4.571227 2.641582 0.000000 11 C 3.674694 2.710597 5.301336 4.652565 2.945301 12 H 2.130159 4.912550 4.306097 5.013254 4.649424 13 H 1.089362 5.990342 2.458786 4.306210 5.294752 14 H 4.043010 3.731362 5.930569 5.606029 4.024092 15 O 5.386569 2.723063 6.367690 5.125244 3.169513 16 O 4.536437 4.617499 6.009395 5.842242 4.714131 17 S 4.885376 3.509049 6.259552 5.546832 3.852807 18 H 4.870247 1.800825 4.764850 2.444988 1.080617 19 H 4.597127 2.113447 5.993158 4.911388 2.709568 11 12 13 14 15 11 C 0.000000 12 H 2.644352 0.000000 13 H 4.573952 2.492632 0.000000 14 H 1.079613 2.446593 4.765366 0.000000 15 O 3.359344 4.990810 6.288955 3.975019 0.000000 16 O 3.591269 3.728762 5.080486 3.673393 2.629676 17 S 2.945273 4.084394 5.652333 3.235851 1.408728 18 H 4.024752 5.605489 5.927119 5.103914 3.771097 19 H 1.080500 3.724784 5.558686 1.801868 3.121898 16 17 18 19 16 O 0.000000 17 S 1.407216 0.000000 18 H 5.514191 4.665706 0.000000 19 H 4.067497 3.074832 3.729321 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): 1.5115264 0.6676189 0.5774054 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 328.9371732149 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 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) = -0.129783425930E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 6 -0.000146771 -0.000031717 0.000138262 2 6 -0.000155196 0.000017127 0.000140844 3 6 -0.000085996 0.000059269 -0.000030308 4 6 -0.000038145 0.000027715 -0.000042675 5 6 0.000004454 0.000014022 -0.000098044 6 6 -0.000032120 0.000023041 -0.000002746 7 1 -0.000025532 -0.000002408 -0.000038154 8 1 -0.000000565 -0.000009543 0.000032076 9 1 -0.000008964 -0.000021000 0.000029397 10 6 -0.000050481 -0.000010436 -0.000144639 11 6 -0.000060983 0.000062338 -0.000013725 12 1 0.000000163 0.000024389 -0.000023323 13 1 0.000000655 0.000006465 -0.000002920 14 1 -0.000002473 0.000007364 -0.000002054 15 8 0.000248323 -0.000104995 0.000142946 16 8 0.000091793 0.000055694 -0.000077646 17 16 0.000278155 -0.000117796 0.000000945 18 1 -0.000004182 -0.000002443 -0.000008134 19 1 -0.000012132 0.000002910 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278155 RMS 0.000078647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058129799 at pt 101 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29942 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004692 0.121301 -0.667935 2 6 0 -2.309073 1.215556 -0.303702 3 6 0 -1.059400 1.125266 0.470525 4 6 0 -0.662193 -0.221415 0.960834 5 6 0 -1.446610 -1.368923 0.473488 6 6 0 -2.546563 -1.209991 -0.287516 7 1 0 0.631745 2.217866 1.207416 8 1 0 -3.920435 0.187133 -1.252914 9 1 0 -2.635660 2.218127 -0.580988 10 6 0 -0.316639 2.223841 0.685970 11 6 0 0.362417 -0.413087 1.810991 12 1 0 -1.092492 -2.358207 0.763763 13 1 0 -3.127976 -2.059453 -0.643963 14 1 0 0.648217 -1.385127 2.183771 15 8 0 2.376284 1.001550 -0.476892 16 8 0 1.881915 -1.452846 -1.281738 17 16 0 2.279971 -0.403132 -0.433401 18 1 0 -0.591768 3.206591 0.330731 19 1 0 0.947995 0.390952 2.233007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467428 1.472842 0.000000 4 C 2.873612 2.525105 1.487187 0.000000 5 C 2.439515 2.833267 2.524068 1.472953 0.000000 6 C 1.458403 2.437200 2.870489 2.467086 1.346953 7 H 4.597413 3.454926 2.144004 2.772214 4.209901 8 H 1.088632 2.134279 3.469274 3.960269 3.394345 9 H 2.130827 1.090273 2.187377 3.496162 3.923351 10 C 3.671425 2.442515 1.343494 2.484800 3.772258 11 C 4.215219 3.776409 2.486955 1.345113 2.444405 12 H 3.442997 3.923179 3.495950 2.188578 1.090111 13 H 2.184368 3.392944 3.957718 3.468984 2.133664 14 H 4.872914 4.657965 3.486149 2.137047 2.704372 15 O 5.455844 4.693438 3.566066 3.577015 4.597486 16 O 5.170456 5.063724 4.285839 3.608051 3.763899 17 S 5.315797 4.867884 3.782126 3.260865 3.955073 18 H 4.042097 2.704785 2.137787 3.486146 4.656873 19 H 4.910389 4.209912 2.770414 2.141523 3.453578 6 7 8 9 10 6 C 0.000000 7 H 4.907817 0.000000 8 H 2.184369 5.558727 0.000000 9 H 3.441810 3.724825 2.495410 0.000000 10 C 4.208496 1.082301 4.571082 2.642550 0.000000 11 C 3.674364 2.712703 5.300056 4.651163 2.946215 12 H 2.130237 4.910221 4.306158 5.013238 4.647920 13 H 1.089349 5.988203 2.458853 4.306279 5.293292 14 H 4.042839 3.732975 5.929197 5.604567 4.024799 15 O 5.400111 2.712883 6.396417 5.158534 3.177747 16 O 4.545203 4.607921 6.029728 5.863068 4.714185 17 S 4.895685 3.504077 6.282121 5.572809 3.859580 18 H 4.869255 1.800872 4.764985 2.446586 1.080596 19 H 4.596520 2.118836 5.991227 4.909147 2.711477 11 12 13 14 15 11 C 0.000000 12 H 2.645172 0.000000 13 H 4.573857 2.492818 0.000000 14 H 1.079587 2.448136 4.765546 0.000000 15 O 3.360247 4.985940 6.300359 3.970084 0.000000 16 O 3.599297 3.721673 5.086623 3.679177 2.629874 17 S 2.952017 4.077871 5.659826 3.236746 1.408651 18 H 4.025384 5.604036 5.925673 5.104429 3.784679 19 H 1.080499 3.725606 5.558326 1.801873 3.123522 16 17 18 19 16 O 0.000000 17 S 1.407133 0.000000 18 H 5.516296 4.675563 0.000000 19 H 4.077404 3.084552 3.730597 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): 1.5158319 0.6642151 0.5742996 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 328.7652683405 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -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) = -0.130189044027E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-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 6 -0.000143959 -0.000030354 0.000140087 2 6 -0.000141204 0.000018034 0.000140741 3 6 -0.000073802 0.000062837 -0.000036456 4 6 -0.000034479 0.000023425 -0.000045492 5 6 -0.000002483 0.000011896 -0.000098571 6 6 -0.000034643 0.000024855 0.000002678 7 1 -0.000028271 -0.000004537 -0.000041155 8 1 0.000001786 -0.000009418 0.000033594 9 1 -0.000006690 -0.000020979 0.000029376 10 6 -0.000038641 -0.000026413 -0.000157400 11 6 -0.000056691 0.000053731 -0.000018068 12 1 -0.000001243 0.000024305 -0.000023267 13 1 -0.000000418 0.000006202 -0.000002349 14 1 -0.000002453 0.000006288 -0.000002245 15 8 0.000220601 -0.000095092 0.000149551 16 8 0.000092434 0.000061142 -0.000071656 17 16 0.000263994 -0.000105130 0.000010808 18 1 -0.000002615 -0.000003104 -0.000009505 19 1 -0.000011224 0.000002311 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263994 RMS 0.000075609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064841702 at pt 101 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.56504 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016708 0.121331 -0.657390 2 6 0 -2.322089 1.216471 -0.293901 3 6 0 -1.064863 1.126694 0.468152 4 6 0 -0.664629 -0.219560 0.957209 5 6 0 -1.445452 -1.368234 0.466761 6 6 0 -2.550143 -1.210076 -0.287508 7 1 0 0.636295 2.217887 1.183777 8 1 0 -3.937782 0.186428 -1.234012 9 1 0 -2.654670 2.219171 -0.563357 10 6 0 -0.318093 2.224468 0.673214 11 6 0 0.358316 -0.409398 1.809645 12 1 0 -1.085000 -2.357398 0.749461 13 1 0 -3.129398 -2.060139 -0.645987 14 1 0 0.646017 -1.381026 2.181960 15 8 0 2.388814 0.998104 -0.467759 16 8 0 1.887016 -1.450322 -1.286671 17 16 0 2.287739 -0.406415 -0.432573 18 1 0 -0.595644 3.206989 0.319288 19 1 0 0.940652 0.395849 2.233840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873223 2.524805 1.487201 0.000000 5 C 2.439541 2.833337 2.523790 1.472982 0.000000 6 C 1.458472 2.437249 2.870117 2.466902 1.346950 7 H 4.596724 3.455199 2.144006 2.772163 4.208094 8 H 1.088627 2.134306 3.469168 3.959774 3.394305 9 H 2.130926 1.090240 2.187465 3.495683 3.923369 10 C 3.670996 2.442820 1.343437 2.484756 3.771083 11 C 4.214109 3.775305 2.486890 1.345028 2.444644 12 H 3.443083 3.923205 3.495488 2.188657 1.090087 13 H 2.184408 3.392917 3.957210 3.468869 2.133685 14 H 4.871810 4.656880 3.486103 2.137010 2.704869 15 O 5.479448 4.719165 3.580552 3.582842 4.601574 16 O 5.187735 5.080743 4.293485 3.613955 3.766512 17 S 5.335374 4.889121 3.794953 3.268469 3.958613 18 H 4.041872 2.705323 2.137744 3.486107 4.655812 19 H 4.908693 4.208132 2.770177 2.141364 3.453701 6 7 8 9 10 6 C 0.000000 7 H 4.906016 0.000000 8 H 2.184408 5.558301 0.000000 9 H 3.441911 3.725981 2.495636 0.000000 10 C 4.207270 1.082393 4.570915 2.643620 0.000000 11 C 3.673998 2.715071 5.298614 4.649580 2.947245 12 H 2.130327 4.907619 4.306226 5.013216 4.646230 13 H 1.089335 5.985816 2.458927 4.306354 5.291652 14 H 4.042639 3.734788 5.927646 5.602921 4.025594 15 O 5.413118 2.699401 6.424311 5.190075 3.183258 16 O 4.554605 4.595996 6.050620 5.883475 4.712509 17 S 4.906324 3.496686 6.304830 5.598055 3.864540 18 H 4.868134 1.800926 4.765125 2.448354 1.080576 19 H 4.595850 2.124874 5.989071 4.906644 2.713640 11 12 13 14 15 11 C 0.000000 12 H 2.646102 0.000000 13 H 4.573754 2.493031 0.000000 14 H 1.079561 2.449852 4.765736 0.000000 15 O 3.360142 4.980803 6.311519 3.964671 0.000000 16 O 3.606609 3.715037 5.093797 3.684601 2.630059 17 S 2.958078 4.071720 5.667956 3.237422 1.408590 18 H 4.026096 5.602402 5.924044 5.105012 3.795471 19 H 1.080499 3.726528 5.557930 1.801884 3.123863 16 17 18 19 16 O 0.000000 17 S 1.407056 0.000000 18 H 5.516634 4.683575 0.000000 19 H 4.086313 3.093223 3.732053 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): 1.5206756 0.6609538 0.5713342 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 328.6119194783 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:\3rd Year\Computational_Transition_States\Exercise 3\DA_endo_complete\DA_endo_PM6_IRC_attempt1.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 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) = -0.130582639970E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-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 6 -0.000141425 -0.000028380 0.000141821 2 6 -0.000128342 0.000018774 0.000140439 3 6 -0.000062494 0.000066538 -0.000042070 4 6 -0.000031378 0.000019732 -0.000048260 5 6 -0.000009391 0.000009970 -0.000098861 6 6 -0.000037109 0.000026081 0.000008111 7 1 -0.000030883 -0.000006528 -0.000043640 8 1 0.000003950 -0.000009152 0.000034902 9 1 -0.000004717 -0.000020607 0.000029168 10 6 -0.000029073 -0.000041511 -0.000168873 11 6 -0.000052485 0.000045820 -0.000022422 12 1 -0.000002489 0.000023852 -0.000023068 13 1 -0.000001399 0.000005846 -0.000001750 14 1 -0.000002424 0.000005297 -0.000002450 15 8 0.000195840 -0.000086367 0.000155731 16 8 0.000093388 0.000066063 -0.000066539 17 16 0.000252019 -0.000093545 0.000019722 18 1 -0.000001319 -0.000003758 -0.000010759 19 1 -0.000010267 0.000001875 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252019 RMS 0.000073386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070763542 at pt 101 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.83066 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83066 2 -0.00761 -9.56504 3 -0.00757 -9.29942 4 -0.00753 -9.03381 5 -0.00748 -8.76820 6 -0.00744 -8.50258 7 -0.00739 -8.23694 8 -0.00733 -7.97129 9 -0.00727 -7.70562 10 -0.00721 -7.43994 11 -0.00714 -7.17425 12 -0.00706 -6.90855 13 -0.00698 -6.64284 14 -0.00689 -6.37713 15 -0.00679 -6.11141 16 -0.00667 -5.84569 17 -0.00655 -5.57997 18 -0.00642 -5.31425 19 -0.00627 -5.04853 20 -0.00611 -4.78282 21 -0.00594 -4.51710 22 -0.00574 -4.25138 23 -0.00553 -3.98566 24 -0.00529 -3.71994 25 -0.00503 -3.45422 26 -0.00474 -3.18850 27 -0.00442 -2.92278 28 -0.00407 -2.65706 29 -0.00369 -2.39134 30 -0.00327 -2.12563 31 -0.00282 -1.85991 32 -0.00235 -1.59419 33 -0.00185 -1.32847 34 -0.00135 -1.06276 35 -0.00087 -0.79705 36 -0.00044 -0.53136 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26569 40 -0.00080 0.53132 41 -0.00206 0.79699 42 -0.00414 1.06268 43 -0.00719 1.32839 44 -0.01124 1.59411 45 -0.01618 1.85984 46 -0.02182 2.12557 47 -0.02789 2.39130 48 -0.03409 2.65703 49 -0.04012 2.92274 50 -0.04568 3.18841 51 -0.05051 3.45394 52 -0.05442 3.71911 53 -0.05739 3.98364 54 -0.05962 4.24796 55 -0.06130 4.51246 56 -0.06261 4.77699 57 -0.06369 5.04191 58 -0.06461 5.30720 59 -0.06542 5.57266 60 -0.06613 5.83819 61 -0.06676 6.10374 62 -0.06732 6.36930 63 -0.06783 6.63488 64 -0.06828 6.90049 65 -0.06869 7.16611 66 -0.06907 7.43177 67 -0.06940 7.69744 68 -0.06971 7.96313 69 -0.06999 8.22884 70 -0.07024 8.49456 71 -0.07047 8.76028 72 -0.07067 9.02602 73 -0.07085 9.29176 74 -0.07101 9.55750 75 -0.07115 9.82324 76 -0.07127 10.08899 77 -0.07138 10.35473 78 -0.07147 10.62047 79 -0.07155 10.88620 80 -0.07161 11.15192 81 -0.07167 11.41765 82 -0.07172 11.68337 83 -0.07176 11.94910 84 -0.07180 12.21483 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 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 6 0 -3.016708 0.121331 -0.657390 2 6 0 -2.322089 1.216471 -0.293901 3 6 0 -1.064863 1.126694 0.468152 4 6 0 -0.664629 -0.219560 0.957209 5 6 0 -1.445452 -1.368234 0.466761 6 6 0 -2.550143 -1.210076 -0.287508 7 1 0 0.636295 2.217887 1.183777 8 1 0 -3.937782 0.186428 -1.234012 9 1 0 -2.654670 2.219171 -0.563357 10 6 0 -0.318093 2.224468 0.673214 11 6 0 0.358316 -0.409398 1.809645 12 1 0 -1.085000 -2.357398 0.749461 13 1 0 -3.129398 -2.060139 -0.645987 14 1 0 0.646017 -1.381026 2.181960 15 8 0 2.388814 0.998104 -0.467759 16 8 0 1.887016 -1.450322 -1.286671 17 16 0 2.287739 -0.406415 -0.432573 18 1 0 -0.595644 3.206989 0.319288 19 1 0 0.940652 0.395849 2.233840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873223 2.524805 1.487201 0.000000 5 C 2.439541 2.833337 2.523790 1.472982 0.000000 6 C 1.458472 2.437249 2.870117 2.466902 1.346950 7 H 4.596724 3.455199 2.144006 2.772163 4.208094 8 H 1.088627 2.134306 3.469168 3.959774 3.394305 9 H 2.130926 1.090240 2.187465 3.495683 3.923369 10 C 3.670996 2.442820 1.343437 2.484756 3.771083 11 C 4.214109 3.775305 2.486890 1.345028 2.444644 12 H 3.443083 3.923205 3.495488 2.188657 1.090087 13 H 2.184408 3.392917 3.957210 3.468869 2.133685 14 H 4.871810 4.656880 3.486103 2.137010 2.704869 15 O 5.479448 4.719165 3.580552 3.582842 4.601574 16 O 5.187735 5.080743 4.293485 3.613955 3.766512 17 S 5.335374 4.889121 3.794953 3.268469 3.958613 18 H 4.041872 2.705323 2.137744 3.486107 4.655812 19 H 4.908693 4.208132 2.770177 2.141364 3.453701 6 7 8 9 10 6 C 0.000000 7 H 4.906016 0.000000 8 H 2.184408 5.558301 0.000000 9 H 3.441911 3.725981 2.495636 0.000000 10 C 4.207270 1.082393 4.570915 2.643620 0.000000 11 C 3.673998 2.715071 5.298614 4.649580 2.947245 12 H 2.130327 4.907619 4.306226 5.013216 4.646230 13 H 1.089335 5.985816 2.458927 4.306354 5.291652 14 H 4.042639 3.734788 5.927646 5.602921 4.025594 15 O 5.413118 2.699401 6.424311 5.190075 3.183258 16 O 4.554605 4.595996 6.050620 5.883475 4.712509 17 S 4.906324 3.496686 6.304830 5.598055 3.864540 18 H 4.868134 1.800926 4.765125 2.448354 1.080576 19 H 4.595850 2.124874 5.989071 4.906644 2.713640 11 12 13 14 15 11 C 0.000000 12 H 2.646102 0.000000 13 H 4.573754 2.493031 0.000000 14 H 1.079561 2.449852 4.765736 0.000000 15 O 3.360142 4.980803 6.311519 3.964671 0.000000 16 O 3.606609 3.715037 5.093797 3.684601 2.630059 17 S 2.958078 4.071720 5.667956 3.237422 1.408590 18 H 4.026096 5.602402 5.924044 5.105012 3.795471 19 H 1.080499 3.726528 5.557930 1.801884 3.123863 16 17 18 19 16 O 0.000000 17 S 1.407056 0.000000 18 H 5.516634 4.683575 0.000000 19 H 4.086313 3.093223 3.732053 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): 1.5206756 0.6609538 0.5713342 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 1 1 C 1S 0.00169 0.00387 0.32765 0.37681 -0.15845 2 1PX 0.00118 0.00171 0.10531 0.04474 -0.02928 3 1PY -0.00002 0.00055 0.00388 -0.03975 -0.14289 4 1PZ 0.00061 0.00102 0.06581 0.03079 -0.00680 5 2 C 1S 0.00278 0.00644 0.34581 0.15449 -0.37248 6 1PX 0.00172 0.00241 0.04199 -0.12155 -0.04049 7 1PY -0.00092 -0.00100 -0.10521 -0.12273 -0.01892 8 1PZ 0.00075 0.00136 0.03142 -0.06577 -0.01726 9 3 C 1S 0.01040 0.01493 0.39358 -0.28285 -0.31950 10 1PX 0.00462 0.00379 -0.02571 -0.15568 0.04935 11 1PY -0.00272 0.00008 -0.06309 -0.05139 -0.18739 12 1PZ 0.00082 0.00117 -0.00885 -0.08680 0.06722 13 4 C 1S 0.01824 0.01251 0.40023 -0.30725 0.29361 14 1PX 0.00881 0.00233 -0.04883 -0.13803 0.05037 15 1PY 0.00034 0.00472 0.01945 -0.08331 -0.18908 16 1PZ -0.00164 0.00091 -0.04007 -0.09097 0.06344 17 5 C 1S 0.00684 0.00339 0.34926 0.13145 0.37514 18 1PX 0.00340 -0.00023 -0.03238 -0.15697 0.02316 19 1PY 0.00279 0.00264 0.11108 -0.02192 0.01763 20 1PZ 0.00056 0.00041 -0.02675 -0.10599 0.02010 21 6 C 1S 0.00234 0.00302 0.32992 0.36984 0.18138 22 1PX 0.00159 0.00074 0.07403 0.00098 0.09882 23 1PY 0.00077 0.00146 0.08853 0.06952 -0.07100 24 1PZ 0.00071 0.00058 0.04564 -0.00208 0.07238 25 7 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09755 26 8 H 1S 0.00027 0.00096 0.09587 0.14473 -0.06312 27 9 H 1S 0.00074 0.00222 0.10787 0.03915 -0.17280 28 10 C 1S 0.00741 0.01338 0.19022 -0.31912 -0.32480 29 1PX 0.00092 0.00091 -0.05624 0.02951 0.09152 30 1PY -0.00426 -0.00510 -0.09135 0.09948 0.05578 31 1PZ -0.00014 -0.00011 -0.01476 -0.00562 0.04142 32 11 C 1S 0.01959 0.01210 0.19476 -0.34392 0.29739 33 1PX 0.00284 0.00026 -0.08330 0.07208 -0.08073 34 1PY 0.00180 0.00568 0.02003 -0.04838 -0.03987 35 1PZ -0.01045 -0.00269 -0.07023 0.06829 -0.06101 36 12 H 1S 0.00316 0.00023 0.10889 0.02854 0.17154 37 13 H 1S 0.00045 0.00066 0.09679 0.14244 0.07288 38 14 H 1S 0.00824 0.00230 0.06491 -0.11860 0.13661 39 15 O 1S 0.44302 0.58855 -0.02885 0.02652 -0.00678 40 1PX -0.02900 -0.00696 -0.00367 0.00848 -0.00042 41 1PY -0.25540 -0.18138 0.01142 -0.00969 -0.00067 42 1PZ -0.02089 0.02187 0.00320 -0.00778 0.00237 43 16 O 1S 0.45506 -0.58057 0.00087 0.00364 -0.01259 44 1PX 0.06761 -0.05458 -0.00328 0.00489 -0.00439 45 1PY 0.21235 -0.11862 -0.00230 0.00255 -0.00285 46 1PZ 0.13706 -0.12048 0.00160 -0.00308 0.00210 47 17 S 1S 0.63527 0.00621 -0.01094 0.00347 0.00213 48 1PX -0.06370 0.09317 -0.01219 0.01765 -0.00939 49 1PY 0.06868 0.46099 -0.01292 0.00935 -0.00098 50 1PZ -0.18309 0.15301 0.00892 -0.01742 0.01425 51 1D 0 -0.03377 -0.03670 0.00193 -0.00192 0.00029 52 1D+1 0.02013 -0.01967 -0.00052 0.00106 -0.00111 53 1D-1 0.05583 -0.05395 -0.00008 0.00004 -0.00134 54 1D+2 -0.09154 -0.03018 0.00392 -0.00404 0.00174 55 1D-2 0.03649 -0.01519 -0.00093 0.00144 -0.00031 56 18 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14547 57 19 H 1S 0.01080 0.00973 0.06964 -0.15132 0.08668 6 7 8 9 10 O O O O O Eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 1 1 C 1S -0.29146 0.28324 0.09938 0.03944 0.23893 2 1PX 0.00265 -0.10744 -0.02356 -0.01961 -0.11419 3 1PY -0.20412 -0.18878 -0.22798 0.02078 0.09788 4 1PZ 0.01301 -0.05749 0.00028 -0.01240 -0.07575 5 2 C 1S -0.29034 -0.20605 -0.27725 -0.01326 -0.13666 6 1PX 0.14933 -0.12529 0.08528 -0.04117 -0.21948 7 1PY 0.08919 -0.05110 -0.17655 -0.01367 -0.12618 8 1PZ 0.08128 -0.07793 0.06993 -0.02344 -0.12916 9 3 C 1S 0.14343 -0.16529 0.21775 -0.04312 -0.20024 10 1PX 0.11813 0.17933 0.11778 0.02277 0.17120 11 1PY 0.14842 0.16480 -0.26689 0.00272 -0.03137 12 1PZ 0.03299 0.07749 0.11867 0.01540 0.08825 13 4 C 1S -0.13588 -0.17201 0.22648 0.03216 0.19026 14 1PX -0.14333 0.20254 -0.05526 -0.00798 -0.07446 15 1PY 0.01582 0.03620 0.29423 -0.03587 -0.17459 16 1PZ -0.12391 0.15262 -0.07959 0.01453 -0.06112 17 5 C 1S 0.28772 -0.20907 -0.27790 0.02330 0.14045 18 1PX -0.14709 -0.12054 -0.03255 0.03480 0.22329 19 1PY -0.06345 -0.07820 0.20372 0.00833 0.09461 20 1PZ -0.10125 -0.07498 -0.03699 0.02828 0.14484 21 6 C 1S 0.28852 0.28688 0.08854 -0.03697 -0.23436 22 1PX 0.11681 -0.18455 -0.14946 -0.00006 0.01657 23 1PY -0.14384 0.03396 0.14478 0.02034 0.16159 24 1PZ 0.08449 -0.12340 -0.10798 0.00107 0.00497 25 7 H 1S 0.13792 0.19518 -0.07074 0.04058 0.20809 26 8 H 1S -0.14228 0.19119 0.04953 0.03258 0.19588 27 9 H 1S -0.12005 -0.08428 -0.24979 -0.00240 -0.07271 28 10 C 1S 0.34843 0.29544 -0.16559 0.04509 0.25605 29 1PX -0.02634 0.08365 0.00476 0.02980 0.16047 30 1PY -0.02419 0.05184 -0.18058 0.02924 0.14404 31 1PZ -0.01215 0.04013 0.03792 0.01006 0.05441 32 11 C 1S -0.34333 0.29928 -0.17335 -0.01079 -0.25053 33 1PX 0.02782 0.08751 -0.09434 -0.04218 -0.16770 34 1PY 0.00632 0.03449 0.14127 -0.00798 -0.03292 35 1PZ 0.01995 0.06321 -0.09256 -0.00513 -0.14778 36 12 H 1S 0.11832 -0.08482 -0.24915 0.01739 0.07929 37 13 H 1S 0.14134 0.19402 0.04210 -0.02648 -0.19017 38 14 H 1S -0.15337 0.14705 -0.19031 -0.01061 -0.16143 39 15 O 1S 0.01229 -0.01868 0.01399 0.51508 -0.07660 40 1PX -0.00028 -0.01183 0.00179 0.01696 -0.00881 41 1PY 0.00380 0.00267 0.00559 0.29764 -0.04235 42 1PZ -0.00322 0.01376 -0.00684 -0.01915 -0.00157 43 16 O 1S 0.01108 -0.00690 0.01719 0.51327 -0.08378 44 1PX 0.00285 -0.00341 0.00059 -0.08592 0.01532 45 1PY 0.00093 -0.00022 -0.00254 -0.21115 0.04093 46 1PZ -0.00445 0.00701 -0.01068 -0.18943 0.02814 47 17 S 1S -0.00913 0.01255 -0.01965 -0.51289 0.07594 48 1PX 0.00893 -0.01321 0.00247 -0.02008 0.00356 49 1PY 0.00285 -0.00516 0.00522 0.02390 -0.00150 50 1PZ -0.01614 0.02120 -0.01464 -0.06133 -0.00714 51 1D 0 -0.00055 0.00142 -0.00029 -0.00471 0.00047 52 1D+1 0.00113 -0.00085 0.00054 0.00414 0.00021 53 1D-1 0.00084 0.00081 0.00041 0.00874 -0.00119 54 1D+2 -0.00161 0.00222 -0.00074 -0.01551 0.00241 55 1D-2 0.00014 -0.00148 -0.00009 0.00582 -0.00152 56 18 H 1S 0.15371 0.14370 -0.18255 0.03128 0.16737 57 19 H 1S -0.13748 0.20104 -0.07785 -0.02315 -0.21095 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 1 1 C 1S -0.02277 -0.03006 -0.18596 0.00676 -0.01074 2 1PX 0.31289 -0.00724 0.14803 -0.01241 -0.02517 3 1PY 0.01237 0.32371 -0.01833 0.03805 -0.01533 4 1PZ 0.19848 -0.01970 0.10047 0.01979 -0.02029 5 2 C 1S -0.01808 0.07320 0.17264 -0.00961 0.00683 6 1PX 0.03908 -0.26003 -0.05137 -0.04925 0.01406 7 1PY -0.29039 -0.02260 0.19977 -0.01602 0.03591 8 1PZ 0.04543 -0.14777 -0.02873 0.00624 0.00187 9 3 C 1S -0.09341 -0.03172 -0.21603 -0.00165 0.00095 10 1PX -0.08101 0.20394 -0.11982 0.00316 -0.01453 11 1PY -0.13098 -0.16866 -0.12416 0.00692 -0.03153 12 1PZ -0.03891 0.15850 -0.01865 0.07274 -0.01181 13 4 C 1S -0.10195 -0.02588 0.20380 0.00423 0.01824 14 1PX -0.13939 0.06286 0.12066 -0.04085 -0.01444 15 1PY 0.01768 0.30127 -0.01061 0.03909 -0.00438 16 1PZ -0.10011 -0.00526 0.12685 0.08654 -0.04517 17 5 C 1S -0.00349 0.07411 -0.17572 0.01104 -0.00227 18 1PX -0.13086 -0.17889 -0.10353 -0.06349 0.03141 19 1PY 0.23258 -0.20355 0.19305 -0.00707 0.01798 20 1PZ -0.10183 -0.12676 -0.06388 0.01501 0.00560 21 6 C 1S -0.03789 -0.02978 0.18539 -0.00628 0.00203 22 1PX 0.22643 0.18855 -0.07792 0.02648 -0.02642 23 1PY 0.27757 -0.22846 -0.11885 -0.00366 -0.01909 24 1PZ 0.13674 0.13086 -0.04060 0.05606 -0.02564 25 7 H 1S 0.17808 0.17826 0.11295 -0.00779 0.02061 26 8 H 1S -0.25382 0.00659 -0.21684 0.00469 0.01681 27 9 H 1S -0.19547 0.09121 0.23437 -0.00624 0.02419 28 10 C 1S 0.09135 -0.03007 0.03826 0.01448 -0.00510 29 1PX 0.18769 0.23055 0.14930 -0.02780 0.02607 30 1PY 0.18101 -0.17712 0.33635 0.00144 0.02149 31 1PZ 0.06142 0.16803 0.02716 0.03406 0.00649 32 11 C 1S 0.08665 -0.03334 -0.02767 0.03040 -0.02564 33 1PX 0.22055 0.06570 -0.26264 -0.05264 0.03429 34 1PY 0.01486 0.34724 0.11890 0.04114 -0.00082 35 1PZ 0.18499 -0.00163 -0.21802 0.07577 -0.02592 36 12 H 1S -0.18045 0.08943 -0.24751 -0.00395 -0.00372 37 13 H 1S -0.27068 0.00628 0.19500 -0.02459 0.02841 38 14 H 1S 0.11093 -0.20374 -0.18999 -0.00366 -0.00891 39 15 O 1S 0.00168 -0.00954 -0.00484 -0.00844 0.10020 40 1PX -0.01514 -0.04882 -0.00390 0.50202 0.22300 41 1PY 0.00953 0.00344 0.00081 -0.05153 0.06050 42 1PZ 0.02762 0.03702 -0.01659 -0.20253 0.51360 43 16 O 1S 0.00699 0.01002 -0.01065 -0.00138 0.07179 44 1PX -0.00726 -0.03119 0.00800 0.50321 0.14120 45 1PY -0.00928 -0.00483 0.01999 -0.02984 -0.38914 46 1PZ 0.00948 0.00666 -0.00970 -0.20089 0.38429 47 17 S 1S 0.00450 0.00197 -0.00090 -0.00100 0.12080 48 1PX -0.01111 -0.04272 0.00039 0.55895 0.18905 49 1PY -0.00510 0.00798 0.00484 -0.03572 -0.21385 50 1PZ 0.02633 0.02769 -0.02494 -0.22334 0.47236 51 1D 0 -0.00001 -0.00061 0.00203 0.02417 -0.06070 52 1D+1 0.00023 0.00161 0.00029 -0.03188 -0.01392 53 1D-1 0.00315 0.00390 -0.00059 -0.00424 0.07073 54 1D+2 -0.00017 0.00104 0.00173 -0.00934 -0.05806 55 1D-2 -0.00124 -0.00422 -0.00144 0.01441 0.03545 56 18 H 1S 0.10451 -0.18913 0.19941 0.00512 0.00576 57 19 H 1S 0.18243 0.18277 -0.10545 0.03133 -0.00065 16 17 18 19 20 O O O O O Eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 1 1 C 1S -0.00177 -0.03845 0.04359 0.06863 0.00278 2 1PX 0.01395 -0.29742 0.20208 -0.12794 -0.17517 3 1PY 0.01383 -0.10693 0.02420 -0.06680 0.01959 4 1PZ 0.00708 -0.15519 0.11698 -0.01782 0.29807 5 2 C 1S 0.00628 -0.05823 -0.03354 -0.06859 0.00872 6 1PX -0.00148 -0.10320 -0.15044 0.09824 -0.17489 7 1PY -0.01990 0.44735 -0.05781 -0.04001 0.00834 8 1PZ -0.00011 -0.07136 -0.10897 0.12345 0.30664 9 3 C 1S 0.00804 -0.03524 -0.05932 -0.01182 0.02027 10 1PX 0.00440 0.09514 0.21784 -0.18046 -0.19671 11 1PY -0.00857 0.03293 0.34935 0.02307 0.05920 12 1PZ 0.00217 0.07482 0.05192 -0.01172 0.34180 13 4 C 1S -0.00613 0.05471 -0.05180 -0.00091 -0.01798 14 1PX 0.00342 -0.19529 0.27272 0.05582 -0.23582 15 1PY 0.00947 -0.04052 -0.10005 0.08006 0.03521 16 1PZ 0.00329 -0.12375 0.20812 0.13584 0.31524 17 5 C 1S -0.00791 0.06623 -0.01423 0.07821 -0.00967 18 1PX -0.00005 -0.14203 -0.20184 -0.05879 -0.20509 19 1PY -0.01850 0.40496 0.03996 -0.13606 -0.00789 20 1PZ -0.00010 -0.09605 -0.13558 0.02880 0.29055 21 6 C 1S 0.00123 0.02199 0.05514 -0.06303 -0.00064 22 1PX -0.00667 0.17515 0.22650 0.06505 -0.19367 23 1PY -0.01558 0.11532 0.20665 0.10582 0.01229 24 1PZ -0.00484 0.13681 0.14076 0.09858 0.28511 25 7 H 1S 0.02082 -0.06284 -0.18873 -0.23303 0.06303 26 8 H 1S -0.01149 0.21715 -0.14968 0.12463 -0.00491 27 9 H 1S -0.01031 0.30486 -0.00818 -0.09938 -0.00900 28 10 C 1S -0.00106 -0.02597 0.01456 -0.03830 0.01484 29 1PX 0.02478 -0.07692 -0.25109 -0.28492 -0.04972 30 1PY -0.02185 -0.04210 -0.26419 0.31907 -0.02024 31 1PZ 0.01323 -0.01819 -0.08900 -0.15974 0.26648 32 11 C 1S 0.00229 0.01623 0.02360 0.03346 -0.01985 33 1PX -0.00614 0.14867 -0.24009 -0.03346 -0.18706 34 1PY -0.02950 0.03780 -0.03800 0.49870 -0.09164 35 1PZ 0.00541 0.13980 -0.21794 -0.02008 0.18708 36 12 H 1S 0.00848 -0.28125 -0.11130 0.11396 0.00866 37 13 H 1S 0.01297 -0.15328 -0.21491 -0.14889 -0.00104 38 14 H 1S 0.02108 0.03973 -0.06991 -0.31663 0.06299 39 15 O 1S 0.32806 0.01239 0.01350 0.02152 -0.00463 40 1PX 0.00191 -0.01998 0.00679 -0.01254 -0.06443 41 1PY 0.55080 0.02472 0.00335 0.03066 -0.01917 42 1PZ -0.12993 -0.01438 0.04419 0.01298 0.05726 43 16 O 1S -0.33693 -0.01508 0.00415 -0.01584 -0.00031 44 1PX 0.17881 -0.01103 -0.01759 -0.03271 -0.08074 45 1PY 0.36162 0.03036 -0.03933 0.01776 -0.00511 46 1PZ 0.38704 0.01042 0.05818 0.05464 0.06345 47 17 S 1S -0.00338 -0.00429 0.00754 -0.00175 0.00368 48 1PX -0.07138 -0.02388 -0.01081 -0.03633 -0.05801 49 1PY -0.33567 -0.00778 -0.02029 -0.02036 0.00270 50 1PZ -0.13756 -0.01177 0.05001 0.01495 0.03565 51 1D 0 0.02988 0.00318 -0.01012 -0.00289 -0.01209 52 1D+1 0.01450 0.00238 0.00029 0.00437 0.00881 53 1D-1 0.03666 0.00022 0.00459 0.00510 0.00656 54 1D+2 0.02435 0.00300 -0.00649 -0.00043 -0.00962 55 1D-2 0.00936 -0.00088 0.00565 0.00481 0.00415 56 18 H 1S -0.02190 -0.01337 -0.10274 0.27881 -0.06197 57 19 H 1S -0.01634 0.12358 -0.17084 0.24699 -0.07388 21 22 23 24 25 O O O O O Eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 1 1 C 1S -0.01048 0.02680 0.00495 -0.00168 0.02051 2 1PX -0.12728 -0.20864 -0.00142 -0.00727 0.12456 3 1PY 0.35611 -0.13415 -0.06084 0.03055 -0.22516 4 1PZ -0.10053 -0.16624 -0.02177 -0.00322 0.13324 5 2 C 1S -0.07444 0.01999 0.00589 -0.00169 -0.02970 6 1PX -0.09279 0.29954 0.02587 0.00244 -0.21614 7 1PY -0.22645 0.09706 0.05123 -0.02663 0.21575 8 1PZ -0.04390 0.13708 0.00841 0.00303 -0.07744 9 3 C 1S 0.06430 0.06279 0.00830 -0.00048 0.01835 10 1PX 0.05297 -0.22741 -0.02581 -0.00413 0.17935 11 1PY -0.15643 -0.10905 -0.04689 0.02576 -0.26694 12 1PZ 0.05271 -0.14602 0.02120 -0.01021 0.21146 13 4 C 1S 0.06439 -0.06406 -0.01028 0.00204 0.02349 14 1PX -0.02527 0.22049 0.03802 -0.00420 0.02077 15 1PY 0.17966 0.13115 0.05946 -0.03102 0.36699 16 1PZ -0.03268 0.12431 -0.00016 0.00293 -0.09620 17 5 C 1S -0.06592 -0.01766 -0.00493 0.00056 -0.02609 18 1PX -0.21498 -0.22018 -0.00257 -0.00340 0.04212 19 1PY 0.05360 -0.18395 -0.06603 0.02999 -0.30446 20 1PZ -0.14887 -0.18332 -0.05191 0.00510 -0.02241 21 6 C 1S -0.02001 -0.02741 -0.00013 -0.00088 0.02047 22 1PX 0.14892 0.24393 0.04507 -0.00272 -0.03210 23 1PY -0.34097 0.11760 0.06031 -0.03210 0.27648 24 1PZ 0.11341 0.11535 -0.02220 0.00725 -0.06313 25 7 H 1S -0.20064 0.20581 0.04352 -0.00786 -0.12720 26 8 H 1S 0.13434 0.23155 0.01093 0.00716 -0.15293 27 9 H 1S -0.16698 -0.01931 0.03492 -0.02336 0.23628 28 10 C 1S 0.02249 -0.03816 0.00079 -0.00020 -0.02548 29 1PX -0.21010 0.28091 0.05023 -0.01701 -0.11010 30 1PY 0.23630 0.05197 0.02138 -0.01171 0.18088 31 1PZ -0.16862 0.10832 0.06170 -0.01015 -0.05209 32 11 C 1S 0.02920 0.03765 0.00247 -0.00032 -0.02538 33 1PX -0.02999 -0.17261 -0.00994 -0.00290 0.07108 34 1PY -0.29113 -0.17927 -0.03683 0.00398 -0.18538 35 1PZ 0.01303 -0.16374 -0.02084 -0.00438 0.01685 36 12 H 1S -0.15416 0.02911 0.03763 -0.02344 0.23566 37 13 H 1S 0.10393 -0.23561 -0.05453 0.02006 -0.14386 38 14 H 1S 0.20847 0.07008 0.02267 -0.00704 0.15655 39 15 O 1S 0.00389 -0.00561 -0.00108 0.00152 0.00337 40 1PX 0.00818 -0.08577 0.63080 0.26280 -0.05398 41 1PY -0.01316 0.00869 -0.05318 0.12897 0.01666 42 1PZ -0.01327 0.05741 -0.24505 0.62217 0.07314 43 16 O 1S 0.00269 0.00251 0.00088 -0.00245 0.00004 44 1PX -0.04940 0.10561 -0.62701 -0.12480 0.06566 45 1PY -0.02250 0.00369 0.04203 0.54887 0.03424 46 1PZ 0.03892 -0.06395 0.23468 -0.39424 -0.06210 47 17 S 1S -0.00029 0.00437 0.00106 -0.00023 0.00000 48 1PX -0.02156 0.01157 0.00072 0.01279 -0.00249 49 1PY -0.00370 0.00610 -0.00056 0.06816 0.00326 50 1PZ 0.01825 -0.00196 -0.00052 0.02084 0.00538 51 1D 0 -0.00864 0.01011 -0.03917 0.09663 0.01254 52 1D+1 0.00207 -0.00719 0.04494 0.05518 -0.00193 53 1D-1 -0.00681 0.01426 -0.07375 0.14324 0.01822 54 1D+2 -0.00288 -0.00380 0.05077 0.08157 0.00093 55 1D-2 0.00820 -0.02746 0.17428 0.04846 -0.01778 56 18 H 1S 0.25368 -0.07080 -0.00949 -0.00402 0.17223 57 19 H 1S -0.17243 -0.19744 -0.03262 0.00357 -0.10699 26 27 28 29 30 O O O O V Eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 -0.02976 1 1 C 1S -0.00217 0.00288 0.00049 0.00053 -0.00162 2 1PX -0.27837 0.01508 0.05628 0.17791 -0.15665 3 1PY 0.04090 0.02702 -0.00419 -0.01270 0.01228 4 1PZ 0.41743 -0.04322 -0.08615 -0.28258 0.24955 5 2 C 1S 0.00843 0.00120 -0.00201 0.00223 0.00623 6 1PX -0.19159 -0.09632 0.04484 0.19462 0.18868 7 1PY 0.00416 -0.01726 -0.00550 -0.02494 -0.02004 8 1PZ 0.37118 0.19823 -0.08227 -0.30797 -0.29064 9 3 C 1S -0.00191 -0.00321 0.00113 0.00345 -0.00452 10 1PX 0.01630 -0.26645 -0.02398 -0.12233 0.10677 11 1PY 0.00819 0.11793 0.00745 0.02990 -0.03278 12 1PZ -0.08816 0.40873 0.04911 0.20452 -0.18958 13 4 C 1S -0.00599 -0.00444 0.00035 0.00154 0.00718 14 1PX 0.30017 0.04365 -0.04259 0.12094 0.18440 15 1PY -0.07423 -0.05453 0.00899 -0.01505 -0.02351 16 1PZ -0.36432 -0.05731 0.04718 -0.16861 -0.22453 17 5 C 1S -0.00142 0.00811 0.00039 0.00334 -0.00638 18 1PX 0.01560 0.27384 -0.04116 -0.20972 0.18605 19 1PY 0.02305 0.02854 0.00266 0.02004 -0.01680 20 1PZ -0.03451 -0.39252 0.06225 0.31042 -0.28024 21 6 C 1S 0.00188 -0.00094 -0.00037 0.00013 0.00260 22 1PX -0.11774 0.26093 -0.01323 -0.17104 -0.18649 23 1PY -0.01376 -0.04388 0.00135 0.00902 0.00983 24 1PZ 0.19421 -0.37771 0.01747 0.25687 0.28380 25 7 H 1S 0.00153 0.00756 -0.00421 0.00008 -0.00256 26 8 H 1S 0.01409 0.01318 -0.00199 -0.00142 0.00001 27 9 H 1S -0.02149 -0.03269 0.00037 -0.00464 0.00138 28 10 C 1S -0.00202 0.00893 -0.00281 -0.00326 -0.00330 29 1PX 0.03119 -0.22442 -0.03621 -0.19975 -0.20395 30 1PY -0.01173 0.06197 0.01160 0.08296 0.08214 31 1PZ -0.06041 0.42006 0.04946 0.37701 0.38387 32 11 C 1S 0.01232 0.00000 -0.01417 0.00107 -0.00135 33 1PX 0.31464 0.05615 -0.00504 0.30004 -0.27492 34 1PY -0.02289 -0.00611 -0.00187 -0.04249 0.03457 35 1PZ -0.38588 -0.07231 -0.00291 -0.34112 0.31915 36 12 H 1S -0.02417 -0.02862 0.00123 -0.00489 -0.00192 37 13 H 1S 0.01012 0.01828 -0.00008 -0.00087 -0.00099 38 14 H 1S -0.01912 -0.00643 -0.00455 0.00036 0.00744 39 15 O 1S 0.00507 0.00354 0.00914 0.00404 -0.00269 40 1PX 0.05178 -0.03650 -0.04560 0.02305 -0.09215 41 1PY 0.06101 0.00709 0.45233 -0.06087 0.02395 42 1PZ -0.07765 0.00618 -0.18889 -0.00020 0.05831 43 16 O 1S 0.00542 -0.00059 0.00985 0.00152 -0.00787 44 1PX 0.01681 0.03576 -0.17742 0.05560 -0.09582 45 1PY -0.02321 0.00019 -0.20637 0.03618 -0.02131 46 1PZ -0.08478 -0.02438 -0.41255 0.03361 0.03329 47 17 S 1S 0.04777 0.00131 0.50348 -0.08104 0.02086 48 1PX 0.01816 -0.00710 0.09227 -0.03357 0.15283 49 1PY -0.01130 -0.00207 -0.10518 0.01406 -0.00891 50 1PZ 0.02111 0.00281 0.26040 -0.02749 -0.08864 51 1D 0 0.02191 0.00486 0.12764 -0.01225 -0.01113 52 1D+1 -0.01239 -0.00390 -0.03718 -0.00098 0.01143 53 1D-1 -0.02887 0.00193 -0.18362 0.02453 -0.00422 54 1D+2 0.03746 -0.00001 0.26620 -0.03667 0.01588 55 1D-2 -0.01077 -0.01187 -0.11478 0.01505 -0.01331 56 18 H 1S -0.00211 -0.01776 0.00216 0.00087 -0.00243 57 19 H 1S 0.00770 0.00273 -0.00832 -0.00164 0.00665 31 32 33 34 35 V V V V V Eigenvalues -- -0.01290 0.01531 0.03718 0.03973 0.09352 1 1 C 1S 0.00071 -0.00038 0.00026 0.00445 0.00891 2 1PX 0.05152 -0.03956 0.24882 0.11718 -0.17893 3 1PY -0.00392 0.00315 -0.02653 -0.00227 0.02857 4 1PZ -0.08184 0.06309 -0.39997 -0.18181 0.30392 5 2 C 1S -0.00112 -0.00033 0.01178 -0.00114 0.00296 6 1PX -0.05276 0.03540 -0.23910 0.02696 0.20381 7 1PY 0.00543 -0.00356 0.02416 -0.00328 -0.01146 8 1PZ 0.08322 -0.05929 0.42189 -0.05056 -0.29654 9 3 C 1S 0.00358 -0.00029 -0.00182 0.00005 0.00386 10 1PX -0.03097 0.01409 0.04165 -0.25462 -0.20187 11 1PY 0.00840 -0.00500 -0.01450 0.09541 0.08340 12 1PZ 0.05769 -0.02582 -0.05137 0.43051 0.37549 13 4 C 1S 0.00549 0.00124 0.00058 0.00030 0.00747 14 1PX 0.01177 -0.04154 0.32836 0.04832 0.27822 15 1PY -0.00234 0.00706 -0.05980 0.00213 -0.02603 16 1PZ -0.00347 0.04981 -0.39602 -0.05228 -0.31520 17 5 C 1S 0.00250 -0.00040 -0.00283 0.00862 0.00691 18 1PX -0.04908 0.02440 -0.12742 0.25481 -0.18065 19 1PY 0.00510 -0.00271 0.00226 -0.00230 0.02261 20 1PZ 0.07545 -0.03648 0.17899 -0.35863 0.29773 21 6 C 1S 0.00031 -0.00065 0.00380 0.00355 0.00590 22 1PX 0.03393 -0.00229 -0.02093 -0.28993 0.20525 23 1PY -0.00173 0.00011 -0.00088 0.01901 -0.01168 24 1PZ -0.04991 0.00177 0.04360 0.43113 -0.28393 25 7 H 1S 0.00129 -0.00182 -0.00614 0.00806 0.00483 26 8 H 1S 0.00001 -0.00026 0.00441 -0.00553 0.00374 27 9 H 1S -0.00071 0.00088 -0.00187 -0.01095 -0.00988 28 10 C 1S -0.00289 0.00486 0.00004 -0.00614 -0.01872 29 1PX 0.04141 -0.00659 -0.02984 0.22202 0.13886 30 1PY -0.01746 0.00349 0.01500 -0.07711 -0.02949 31 1PZ -0.08786 0.02558 0.06079 -0.40270 -0.22948 32 11 C 1S 0.01408 -0.00568 -0.01388 -0.00389 -0.02234 33 1PX 0.08141 0.00999 -0.28046 -0.03018 -0.13969 34 1PY -0.00886 -0.00019 0.03696 0.00395 0.01912 35 1PZ -0.09119 -0.02233 0.33925 0.04450 0.19920 36 12 H 1S -0.00087 0.00122 -0.01024 -0.00236 -0.00939 37 13 H 1S -0.00014 0.00041 -0.00625 0.00064 0.00682 38 14 H 1S 0.00359 -0.00442 0.00287 0.00420 0.00828 39 15 O 1S 0.00166 0.09817 0.01305 0.00091 0.00096 40 1PX -0.38841 -0.14158 0.00251 0.00670 0.00346 41 1PY 0.02213 -0.24286 -0.02893 -0.00733 -0.00376 42 1PZ 0.13779 -0.32126 -0.04226 -0.01192 -0.00712 43 16 O 1S 0.00308 0.09817 0.00970 0.00283 0.00169 44 1PX -0.38756 -0.00652 0.01717 0.00755 0.00366 45 1PY 0.04255 0.41694 0.04274 0.00966 0.00530 46 1PZ 0.14840 -0.10198 -0.02492 -0.00481 -0.00419 47 17 S 1S -0.01269 -0.16069 -0.00949 -0.00370 0.00081 48 1PX 0.71947 0.22327 -0.01488 -0.00668 -0.00528 49 1PY -0.05834 -0.26255 -0.03629 -0.00345 -0.00454 50 1PZ -0.26045 0.64874 0.09994 0.02178 0.01892 51 1D 0 -0.04416 0.00538 0.00074 0.00040 -0.00113 52 1D+1 0.05615 0.07544 0.00891 0.00130 0.00263 53 1D-1 0.00738 0.03846 0.00149 0.00101 -0.00001 54 1D+2 0.01778 -0.14553 -0.01684 -0.00466 -0.00225 55 1D-2 -0.02517 0.03900 0.00364 0.00309 0.00124 56 18 H 1S 0.00216 -0.00207 0.00388 0.00050 0.00337 57 19 H 1S 0.00708 -0.00445 0.00927 -0.00310 0.00290 36 37 38 39 40 V V V V V Eigenvalues -- 0.11225 0.13954 0.14317 0.15385 0.16796 1 1 C 1S 0.00058 -0.06464 -0.01532 -0.18075 -0.15702 2 1PX 0.00043 -0.05976 0.08928 -0.15298 -0.03099 3 1PY -0.00042 0.24058 0.06924 0.32347 0.41153 4 1PZ -0.00071 -0.06042 0.04106 -0.11269 -0.04034 5 2 C 1S -0.00135 -0.06158 0.16490 -0.13671 0.15226 6 1PX -0.00235 -0.12251 0.33714 -0.20357 0.29731 7 1PY 0.00005 0.12640 0.01763 0.05402 0.12980 8 1PZ -0.00034 -0.06291 0.21819 -0.13153 0.16806 9 3 C 1S 0.00016 -0.14318 -0.13013 0.38059 -0.18387 10 1PX -0.00101 -0.21868 0.36740 -0.10898 0.25084 11 1PY 0.00053 0.42752 0.02751 -0.29133 -0.01554 12 1PZ -0.00254 -0.22825 0.17571 -0.01480 0.15828 13 4 C 1S 0.00122 0.14115 -0.18210 -0.37816 0.19175 14 1PX 0.00223 -0.05516 0.26317 0.18611 -0.14067 15 1PY -0.00121 0.52077 0.26667 -0.14396 -0.22323 16 1PZ -0.00514 -0.11510 0.21581 0.15143 -0.07489 17 5 C 1S 0.00068 0.06438 0.18299 0.11910 -0.14929 18 1PX 0.00031 0.00195 0.26843 0.08228 -0.24917 19 1PY -0.00241 0.18838 0.31087 0.18803 -0.16031 20 1PZ -0.00172 0.00885 0.15557 0.04835 -0.16835 21 6 C 1S -0.00044 0.06589 -0.00306 0.18297 0.16537 22 1PX -0.00142 -0.09363 0.09661 -0.09777 -0.20991 23 1PY -0.00027 0.22415 0.04410 0.35281 0.31263 24 1PZ 0.00066 -0.07767 0.07506 -0.08168 -0.15262 25 7 H 1S 0.00658 0.08871 -0.13052 0.03005 -0.10188 26 8 H 1S -0.00088 -0.06874 0.15842 -0.09203 0.07450 27 9 H 1S -0.00017 -0.18852 0.00690 -0.04727 -0.14328 28 10 C 1S -0.00720 -0.01198 -0.06150 -0.05885 0.02752 29 1PX -0.01244 -0.01935 0.11453 0.01865 0.03837 30 1PY 0.00127 0.10081 0.07419 -0.00109 -0.02802 31 1PZ 0.00264 -0.01856 0.06207 0.01649 0.01961 32 11 C 1S -0.00365 0.00906 -0.04992 0.07506 -0.04291 33 1PX -0.00971 -0.03784 0.12059 -0.04478 0.01360 34 1PY -0.00755 0.09362 0.04876 -0.02344 -0.05807 35 1PZ 0.00455 -0.03651 0.07909 -0.02212 0.00875 36 12 H 1S -0.00108 0.18756 0.00300 0.04950 0.13543 37 13 H 1S -0.00063 0.07043 0.16802 0.07269 -0.06884 38 14 H 1S 0.00137 0.16561 0.04964 -0.09776 -0.04214 39 15 O 1S -0.19637 -0.00002 -0.00070 0.00000 -0.00007 40 1PX -0.02814 0.00008 -0.00039 0.00050 -0.00074 41 1PY 0.32977 -0.00088 0.00289 -0.00056 0.00123 42 1PZ -0.14735 -0.00046 0.00075 -0.00078 0.00081 43 16 O 1S 0.19632 -0.00013 0.00122 0.00010 0.00013 44 1PX 0.12611 -0.00051 0.00080 0.00078 -0.00005 45 1PY 0.14549 0.00039 0.00074 0.00047 -0.00024 46 1PZ 0.30669 -0.00027 0.00208 -0.00047 0.00068 47 17 S 1S 0.00039 -0.00030 -0.00001 -0.00022 0.00020 48 1PX 0.14419 0.00094 0.00127 -0.00075 0.00058 49 1PY 0.70699 -0.00086 0.00472 -0.00026 0.00135 50 1PZ 0.23678 -0.00007 0.00111 0.00130 -0.00077 51 1D 0 0.13652 -0.00053 0.00112 -0.00015 0.00069 52 1D+1 0.07686 0.00000 0.00038 -0.00027 0.00030 53 1D-1 0.20462 -0.00029 0.00198 0.00003 0.00061 54 1D+2 0.11270 -0.00059 0.00171 -0.00028 0.00080 55 1D-2 0.06482 0.00008 -0.00025 0.00026 -0.00029 56 18 H 1S 0.00202 -0.15784 0.06195 0.09215 0.03769 57 19 H 1S 0.00048 -0.09504 -0.14457 -0.01220 0.10122 41 42 43 44 45 V V V V V Eigenvalues -- 0.18938 0.19573 0.19906 0.21106 0.21447 1 1 C 1S 0.14956 -0.24764 -0.24875 -0.27838 0.16571 2 1PX 0.20392 -0.23436 0.14566 0.01681 0.03907 3 1PY 0.22008 -0.13153 0.01412 -0.07843 0.11399 4 1PZ 0.10408 -0.13578 0.09094 0.01587 0.01848 5 2 C 1S -0.24205 0.28026 -0.07134 0.19674 -0.00831 6 1PX -0.00406 -0.14766 0.01502 -0.11727 0.02262 7 1PY 0.29120 -0.17875 -0.12072 -0.08451 0.30745 8 1PZ -0.00778 -0.08184 0.00796 -0.06658 -0.00866 9 3 C 1S 0.18920 -0.14912 -0.28472 0.13523 -0.09161 10 1PX -0.03127 -0.11229 -0.20459 0.14348 -0.11313 11 1PY 0.11617 -0.08838 -0.24629 0.15644 -0.16097 12 1PZ -0.06380 -0.05311 -0.05542 0.05874 -0.03762 13 4 C 1S 0.24897 0.27777 -0.06087 -0.19133 -0.04685 14 1PX 0.09946 0.26728 -0.07052 -0.20356 -0.08266 15 1PY -0.09783 0.01966 0.04245 0.03567 -0.05817 16 1PZ 0.11451 0.21803 -0.07912 -0.15866 -0.05905 17 5 C 1S -0.26875 -0.04138 -0.26459 -0.12891 0.06865 18 1PX 0.22916 0.10165 0.10984 0.24274 0.11566 19 1PY -0.19651 -0.01710 0.06650 -0.05603 -0.23060 20 1PZ 0.15257 0.06583 0.07872 0.16962 0.08860 21 6 C 1S 0.21348 0.27985 0.06368 0.37901 0.07086 22 1PX 0.29661 -0.02427 0.22656 0.04599 0.04311 23 1PY 0.03197 -0.03639 0.16172 -0.12880 -0.01524 24 1PZ 0.20719 -0.01755 0.14534 0.03348 0.02939 25 7 H 1S 0.11049 -0.00521 0.07789 -0.08624 -0.13735 26 8 H 1S 0.10222 -0.05358 0.36378 0.24033 -0.08406 27 9 H 1S -0.08133 -0.12965 0.16389 -0.12440 -0.24552 28 10 C 1S -0.11528 0.13256 0.19211 -0.08677 0.07590 29 1PX 0.01202 -0.09343 -0.23322 0.14408 0.04915 30 1PY 0.18036 -0.14510 -0.32327 0.18139 -0.28150 31 1PZ -0.01722 -0.02079 -0.07186 0.04007 0.08376 32 11 C 1S -0.15903 -0.18087 0.01357 0.05281 0.02871 33 1PX 0.18262 0.32461 -0.10462 -0.24799 -0.00601 34 1PY -0.14112 -0.01192 0.02221 0.04103 0.40691 35 1PZ 0.15304 0.26499 -0.08242 -0.21538 -0.04999 36 12 H 1S -0.08120 -0.02366 0.21436 -0.06562 -0.30203 37 13 H 1S 0.08456 -0.27539 0.22716 -0.33996 -0.02629 38 14 H 1S -0.11494 -0.03416 0.05347 0.11641 0.35738 39 15 O 1S -0.00013 -0.00007 -0.00007 0.00005 0.00003 40 1PX 0.00069 -0.00008 0.00065 -0.00044 -0.00072 41 1PY -0.00119 0.00070 -0.00073 0.00040 0.00163 42 1PZ -0.00112 0.00028 -0.00095 0.00035 0.00163 43 16 O 1S -0.00040 0.00023 -0.00011 0.00007 0.00064 44 1PX 0.00016 0.00030 0.00035 0.00007 0.00001 45 1PY -0.00030 -0.00007 0.00043 0.00001 0.00012 46 1PZ -0.00093 0.00022 -0.00045 0.00042 0.00121 47 17 S 1S -0.00008 0.00059 -0.00090 -0.00068 0.00034 48 1PX -0.00148 -0.00108 0.00099 0.00102 0.00076 49 1PY -0.00146 0.00100 -0.00071 0.00076 0.00276 50 1PZ -0.00006 0.00113 -0.00038 -0.00139 0.00039 51 1D 0 0.00003 0.00079 -0.00052 0.00027 0.00062 52 1D+1 0.00007 0.00078 -0.00049 -0.00065 0.00030 53 1D-1 -0.00119 0.00024 -0.00021 0.00052 0.00154 54 1D+2 -0.00156 0.00016 -0.00034 0.00091 0.00198 55 1D-2 0.00060 -0.00014 0.00041 -0.00039 -0.00076 56 18 H 1S -0.08993 0.00121 0.04496 -0.02887 0.23262 57 19 H 1S 0.08784 -0.12762 0.05145 0.13957 -0.29604 46 47 48 49 50 V V V V V Eigenvalues -- 0.21705 0.22046 0.22288 0.22488 0.22668 1 1 C 1S -0.06391 0.09274 -0.23487 -0.08389 -0.00202 2 1PX 0.06739 -0.13751 0.17352 -0.31784 0.02528 3 1PY 0.10348 -0.13282 -0.14277 -0.04695 -0.17446 4 1PZ 0.03490 -0.07958 0.11756 -0.19696 0.02549 5 2 C 1S -0.29989 0.09244 0.12816 0.10102 0.22689 6 1PX 0.03735 -0.09679 -0.18495 0.01081 -0.09887 7 1PY -0.26658 0.03483 0.06890 -0.28151 0.16604 8 1PZ 0.04299 -0.06060 -0.12101 0.02474 -0.07194 9 3 C 1S 0.17600 0.06972 0.10341 0.01360 0.12997 10 1PX -0.00645 -0.02501 -0.03178 0.09421 0.13085 11 1PY 0.12496 0.12837 0.02128 0.06954 -0.10767 12 1PZ -0.02381 -0.03545 -0.01478 0.04745 0.09181 13 4 C 1S 0.09971 0.05593 0.03457 0.05137 -0.02564 14 1PX 0.02151 -0.04305 -0.04625 -0.06645 0.07257 15 1PY -0.16739 -0.03432 -0.06701 -0.06256 -0.23379 16 1PZ 0.03403 -0.03096 -0.03882 -0.03860 0.09005 17 5 C 1S -0.14989 -0.31168 0.07246 -0.02600 -0.15678 18 1PX -0.08950 -0.02196 -0.10150 0.08672 -0.13765 19 1PY 0.06445 0.17747 -0.11151 -0.27273 0.18333 20 1PZ -0.06484 -0.02073 -0.06247 0.06844 -0.10550 21 6 C 1S 0.09610 -0.04072 -0.19659 -0.04101 -0.15202 22 1PX -0.07283 0.20965 -0.00607 0.22579 0.05429 23 1PY -0.04403 -0.00749 0.13991 0.34502 -0.03383 24 1PZ -0.04604 0.14073 -0.00946 0.13749 0.03951 25 7 H 1S -0.10727 -0.37064 -0.25036 -0.07491 0.25673 26 8 H 1S 0.10266 -0.19378 0.34250 -0.25677 0.04016 27 9 H 1S 0.45016 -0.13326 -0.20784 0.16342 -0.31607 28 10 C 1S -0.04201 -0.04879 0.20111 0.07823 -0.08636 29 1PX 0.16280 0.35184 0.14946 0.03518 -0.17414 30 1PY 0.11140 -0.17255 0.15933 0.18062 0.18255 31 1PZ 0.06666 0.22478 0.04515 -0.02143 -0.12821 32 11 C 1S -0.01507 0.01350 0.29403 -0.10479 -0.23380 33 1PX 0.14882 0.00218 0.14585 -0.04967 -0.00710 34 1PY 0.35923 -0.06534 0.03479 0.10260 0.25370 35 1PZ 0.08506 0.00847 0.13342 -0.06172 -0.04490 36 12 H 1S 0.20181 0.37352 -0.08486 -0.23950 0.29401 37 13 H 1S -0.14846 0.15471 0.21398 0.38956 0.10979 38 14 H 1S 0.25177 -0.08209 -0.24260 0.18927 0.36733 39 15 O 1S -0.00035 0.00030 0.00026 0.00011 -0.00063 40 1PX -0.00137 -0.00217 -0.00351 -0.00070 0.00186 41 1PY 0.00207 0.00289 0.00345 0.00080 -0.00179 42 1PZ 0.00144 0.00254 0.00344 0.00068 -0.00242 43 16 O 1S 0.00082 0.00064 0.00107 0.00019 -0.00033 44 1PX 0.00062 0.00061 -0.00006 0.00000 0.00061 45 1PY 0.00037 -0.00007 -0.00020 -0.00024 0.00055 46 1PZ 0.00125 0.00164 0.00228 0.00070 -0.00122 47 17 S 1S 0.00077 0.00068 0.00293 -0.00027 -0.00191 48 1PX 0.00047 0.00099 -0.00019 0.00004 0.00027 49 1PY 0.00422 0.00393 0.00479 0.00128 -0.00113 50 1PZ 0.00145 0.00017 0.00300 -0.00093 -0.00120 51 1D 0 0.00142 0.00217 0.00174 0.00111 -0.00053 52 1D+1 0.00088 0.00089 0.00240 -0.00005 -0.00158 53 1D-1 0.00231 0.00309 0.00359 0.00038 -0.00167 54 1D+2 0.00162 0.00333 0.00337 0.00110 -0.00229 55 1D-2 -0.00058 -0.00162 -0.00227 -0.00078 0.00172 56 18 H 1S -0.01273 0.35090 -0.20913 -0.19936 -0.15791 57 19 H 1S -0.34082 0.05726 -0.32050 0.05587 -0.00761 51 52 53 54 55 V V V V V Eigenvalues -- 0.22791 0.23884 0.30516 0.31330 0.31678 1 1 C 1S -0.23987 -0.03878 0.00004 -0.00002 -0.00007 2 1PX 0.13125 -0.10573 0.00006 0.00000 -0.00001 3 1PY -0.07367 -0.04140 0.00005 -0.00003 -0.00001 4 1PZ 0.08451 -0.06459 0.00006 0.00001 0.00002 5 2 C 1S 0.00615 0.11278 -0.00020 -0.00001 -0.00005 6 1PX -0.13379 0.02224 -0.00015 -0.00007 -0.00009 7 1PY -0.10531 -0.08449 0.00014 -0.00003 -0.00010 8 1PZ -0.06961 0.02181 -0.00006 -0.00006 -0.00007 9 3 C 1S 0.09789 -0.00370 -0.00002 0.00018 0.00016 10 1PX -0.02270 0.15372 -0.00046 0.00000 0.00005 11 1PY 0.19397 0.13082 -0.00045 0.00010 0.00054 12 1PZ -0.05817 0.06675 -0.00052 0.00021 -0.00006 13 4 C 1S 0.14795 -0.00905 0.00003 -0.00023 0.00039 14 1PX 0.10029 -0.16159 -0.00034 -0.00118 -0.00138 15 1PY 0.02167 -0.02363 0.00007 -0.00013 -0.00006 16 1PZ 0.08784 -0.12594 0.00120 0.00225 0.00100 17 5 C 1S 0.20550 -0.10603 0.00021 -0.00009 -0.00005 18 1PX -0.10340 0.03584 -0.00007 0.00008 -0.00012 19 1PY -0.13248 -0.06932 -0.00008 0.00014 -0.00047 20 1PZ -0.07060 0.03030 -0.00002 -0.00027 -0.00034 21 6 C 1S -0.16755 0.04135 -0.00007 -0.00003 -0.00008 22 1PX -0.10127 0.09286 -0.00010 -0.00001 -0.00005 23 1PY 0.15049 0.05931 0.00000 -0.00001 0.00011 24 1PZ -0.07129 0.05876 -0.00009 0.00000 -0.00002 25 7 H 1S 0.09265 0.45812 -0.00449 0.00213 0.00273 26 8 H 1S 0.28768 -0.06688 0.00002 0.00001 0.00003 27 9 H 1S 0.01174 -0.01603 0.00004 -0.00002 0.00002 28 10 C 1S -0.33846 -0.41700 0.00231 -0.00108 -0.00120 29 1PX 0.10013 -0.16852 0.00070 -0.00056 -0.00040 30 1PY -0.16483 -0.06932 0.00063 -0.00002 0.00000 31 1PZ 0.09526 -0.06922 0.00162 -0.00077 -0.00085 32 11 C 1S -0.28678 0.36097 -0.00152 -0.00049 -0.00115 33 1PX 0.00402 0.08625 -0.00001 0.00423 -0.00264 34 1PY -0.03644 0.06425 -0.00025 -0.00065 -0.00030 35 1PZ -0.00792 0.08312 0.00013 -0.00496 0.00547 36 12 H 1S -0.20425 0.01545 -0.00032 0.00021 -0.00020 37 13 H 1S 0.14073 0.06035 -0.00002 0.00001 0.00005 38 14 H 1S 0.17626 -0.22296 0.00096 0.00185 -0.00104 39 15 O 1S -0.00010 -0.00113 -0.07597 -0.00062 0.05608 40 1PX 0.00245 0.00281 -0.02574 0.05383 -0.01772 41 1PY -0.00209 -0.00298 0.21180 -0.00279 -0.14481 42 1PZ -0.00180 -0.00300 -0.10444 -0.02681 -0.00492 43 16 O 1S -0.00081 -0.00068 -0.07589 -0.00065 0.05613 44 1PX -0.00044 -0.00069 -0.08695 0.05529 0.03613 45 1PY -0.00033 0.00057 -0.08420 -0.00161 0.11501 46 1PZ -0.00148 -0.00261 -0.20485 -0.02690 0.08225 47 17 S 1S -0.00140 0.00091 0.12659 0.00092 -0.08457 48 1PX -0.00079 0.00012 0.00057 -0.03440 0.01552 49 1PY -0.00348 -0.00422 0.00235 0.00268 -0.02017 50 1PZ -0.00204 0.00231 -0.00705 0.01274 0.05093 51 1D 0 -0.00093 -0.00521 -0.51897 -0.58585 -0.31877 52 1D+1 -0.00121 -0.00014 -0.23173 0.66601 -0.60949 53 1D-1 -0.00294 -0.00245 0.55508 0.09554 0.09098 54 1D+2 -0.00257 -0.00595 -0.38434 0.27958 0.67440 55 1D-2 0.00162 0.00403 0.28362 -0.34219 -0.06683 56 18 H 1S 0.41735 0.26151 -0.00122 0.00028 0.00035 57 19 H 1S 0.20798 -0.37396 0.00120 0.00233 -0.00086 56 57 V V Eigenvalues -- 0.32812 0.35404 1 1 C 1S 0.00003 -0.00003 2 1PX 0.00001 -0.00002 3 1PY 0.00002 -0.00002 4 1PZ 0.00003 -0.00002 5 2 C 1S -0.00009 0.00014 6 1PX -0.00007 0.00010 7 1PY 0.00008 -0.00009 8 1PZ -0.00003 0.00009 9 3 C 1S -0.00003 -0.00002 10 1PX -0.00018 0.00049 11 1PY -0.00029 0.00027 12 1PZ -0.00044 0.00027 13 4 C 1S -0.00008 -0.00011 14 1PX -0.00017 -0.00003 15 1PY 0.00022 0.00038 16 1PZ 0.00037 0.00003 17 5 C 1S 0.00005 0.00024 18 1PX 0.00015 -0.00026 19 1PY 0.00009 -0.00009 20 1PZ -0.00010 0.00027 21 6 C 1S 0.00001 -0.00007 22 1PX 0.00003 -0.00007 23 1PY -0.00003 0.00002 24 1PZ -0.00003 -0.00011 25 7 H 1S -0.00390 0.00580 26 8 H 1S 0.00000 0.00000 27 9 H 1S 0.00002 -0.00003 28 10 C 1S 0.00169 -0.00228 29 1PX 0.00029 -0.00093 30 1PY 0.00072 -0.00069 31 1PZ 0.00159 -0.00179 32 11 C 1S 0.00016 -0.00001 33 1PX 0.00094 -0.00010 34 1PY 0.00077 0.00009 35 1PZ -0.00087 -0.00021 36 12 H 1S 0.00014 -0.00053 37 13 H 1S 0.00000 0.00000 38 14 H 1S 0.00000 -0.00003 39 15 O 1S -0.00018 0.08784 40 1PX -0.13787 -0.04766 41 1PY 0.01248 -0.17798 42 1PZ 0.05266 -0.08501 43 16 O 1S 0.00000 -0.08885 44 1PX 0.13882 -0.02979 45 1PY -0.00968 -0.19837 46 1PZ -0.05203 -0.04181 47 17 S 1S 0.00012 0.00070 48 1PX -0.00048 -0.03617 49 1PY -0.00183 -0.17593 50 1PZ -0.00071 -0.05922 51 1D 0 -0.18573 0.44096 52 1D+1 0.21592 0.24624 53 1D-1 -0.34670 0.66069 54 1D+2 0.23701 0.36282 55 1D-2 0.83575 0.20536 56 18 H 1S -0.00089 0.00090 57 19 H 1S 0.00064 0.00060 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10741 2 1PX -0.05964 1.04904 3 1PY -0.00276 -0.00383 0.97610 4 1PZ -0.03596 0.02621 -0.00020 1.02345 5 2 C 1S 0.31775 0.26954 0.40735 0.14524 1.11323 6 1PX -0.25120 0.14872 -0.32887 -0.45584 -0.01396 7 1PY -0.41912 -0.33048 -0.36461 -0.12749 0.06494 8 1PZ -0.12821 -0.45765 -0.12349 0.64810 -0.01049 9 3 C 1S -0.00158 -0.01470 -0.00815 -0.00937 0.26931 10 1PX 0.00419 0.01541 0.01582 0.01332 -0.39967 11 1PY -0.00055 -0.01300 0.00404 -0.00545 0.02423 12 1PZ 0.00160 0.01001 0.00603 0.00236 -0.23816 13 4 C 1S -0.02471 -0.01070 0.01049 -0.01289 -0.01174 14 1PX 0.01436 -0.01379 -0.01014 0.03763 0.00399 15 1PY 0.00363 0.00797 -0.02572 -0.00867 -0.01375 16 1PZ 0.01228 0.02997 -0.00717 -0.03465 0.00648 17 5 C 1S 0.00168 -0.00758 0.00146 -0.00461 -0.02013 18 1PX 0.00706 0.00940 -0.02061 0.01104 0.00289 19 1PY -0.01133 0.00506 0.01486 0.00456 -0.01332 20 1PZ 0.00423 0.01227 -0.01382 0.00147 0.00305 21 6 C 1S 0.26315 0.16048 -0.42977 0.12598 0.00182 22 1PX -0.14316 0.07167 0.21438 -0.16366 -0.00390 23 1PY 0.43836 0.21901 -0.54925 0.18386 -0.00677 24 1PZ -0.11531 -0.16105 0.18246 0.19107 -0.00329 25 7 H 1S -0.00734 -0.00660 -0.00871 -0.00569 0.05509 26 8 H 1S 0.57146 -0.67482 0.04867 -0.42228 -0.01842 27 9 H 1S -0.01706 -0.01034 -0.01028 -0.00834 0.56861 28 10 C 1S 0.02278 0.01501 0.02603 0.01373 -0.01897 29 1PX -0.02139 -0.06808 -0.01945 0.07908 0.02826 30 1PY -0.01707 0.00953 -0.02363 -0.04428 -0.00255 31 1PZ -0.00144 0.10700 -0.01054 -0.16934 0.01232 32 11 C 1S 0.00393 0.00043 0.00065 0.00198 0.02015 33 1PX -0.00579 -0.00313 0.00202 -0.00044 -0.01563 34 1PY 0.00208 0.00038 -0.00052 0.00208 0.00615 35 1PZ -0.00532 -0.00086 0.00142 -0.00222 -0.02539 36 12 H 1S 0.04859 0.02743 -0.06760 0.01906 0.00779 37 13 H 1S -0.01960 -0.00853 0.02190 -0.00835 0.03887 38 14 H 1S -0.00142 0.00002 -0.00191 -0.00161 -0.00724 39 15 O 1S 0.00012 0.00065 0.00006 -0.00084 -0.00039 40 1PX -0.00005 -0.00164 -0.00001 0.00260 0.00026 41 1PY 0.00000 0.00046 0.00002 -0.00076 -0.00034 42 1PZ 0.00009 0.00011 -0.00004 -0.00005 -0.00056 43 16 O 1S -0.00005 -0.00010 0.00006 0.00008 0.00005 44 1PX 0.00017 0.00034 -0.00001 -0.00031 0.00025 45 1PY 0.00004 0.00020 0.00006 -0.00028 -0.00003 46 1PZ -0.00019 -0.00131 0.00005 0.00178 0.00025 47 17 S 1S -0.00003 0.00102 0.00001 -0.00166 -0.00020 48 1PX -0.00015 -0.00170 -0.00011 0.00238 -0.00043 49 1PY -0.00013 -0.00109 -0.00005 0.00146 0.00069 50 1PZ 0.00007 0.00225 0.00025 -0.00344 -0.00045 51 1D 0 0.00003 0.00045 0.00001 -0.00069 -0.00008 52 1D+1 -0.00004 -0.00010 0.00002 0.00011 -0.00014 53 1D-1 0.00003 -0.00018 0.00001 0.00033 -0.00002 54 1D+2 0.00002 0.00023 0.00001 -0.00032 -0.00018 55 1D-2 -0.00006 -0.00066 0.00000 0.00094 0.00022 56 18 H 1S 0.00473 0.00336 0.00337 0.00458 -0.01989 57 19 H 1S -0.00204 -0.00191 0.00276 0.00014 0.00417 6 7 8 9 10 6 1PX 0.98570 7 1PY -0.02521 1.05543 8 1PZ -0.00177 -0.01978 0.99379 9 3 C 1S 0.40888 -0.04649 0.25091 1.08975 10 1PX -0.41716 0.04134 -0.41688 -0.00523 0.96373 11 1PY 0.01726 0.08759 0.04231 -0.01501 0.00056 12 1PZ -0.40695 0.04244 0.01662 0.00164 -0.01479 13 4 C 1S -0.02250 0.00985 -0.01398 0.27467 0.12898 14 1PX 0.00469 0.00904 0.00196 -0.12816 0.08579 15 1PY -0.03028 0.01531 -0.01860 0.42818 0.17800 16 1PZ 0.01321 0.00040 0.00734 -0.15196 -0.13415 17 5 C 1S -0.00515 0.01168 -0.00516 -0.01182 -0.00340 18 1PX -0.09019 0.00361 0.12706 -0.00970 0.00442 19 1PY -0.00580 0.00239 -0.01322 -0.02673 -0.01659 20 1PZ 0.10616 -0.01855 -0.19371 -0.00508 -0.00298 21 6 C 1S -0.00279 0.01267 -0.00172 -0.02473 0.01476 22 1PX 0.00868 -0.01333 -0.00075 -0.00509 -0.02736 23 1PY 0.01455 0.02280 0.00616 -0.01856 0.02242 24 1PZ -0.00229 -0.00653 0.00731 0.00295 0.02101 25 7 H 1S 0.06194 0.00081 0.04025 -0.00808 0.00534 26 8 H 1S 0.00467 0.01610 0.00049 0.05086 -0.06544 27 9 H 1S -0.24225 0.73477 -0.19767 -0.01630 0.02060 28 10 C 1S -0.00729 -0.01230 -0.00427 0.32904 0.27675 29 1PX 0.02312 -0.00435 0.01131 -0.28817 0.08871 30 1PY 0.01315 -0.00621 0.01153 -0.42510 -0.40212 31 1PZ -0.00255 -0.00564 0.01660 -0.07384 -0.40041 32 11 C 1S 0.02873 -0.00537 0.01656 -0.01331 -0.00757 33 1PX 0.00190 0.00006 -0.04965 0.01093 0.00081 34 1PY 0.00532 0.00039 0.00712 -0.02336 0.00218 35 1PZ -0.06130 0.00761 0.02196 0.01348 0.01170 36 12 H 1S 0.00116 -0.00223 0.00169 0.03941 0.01672 37 13 H 1S -0.02855 -0.04415 -0.00963 0.00571 -0.00537 38 14 H 1S -0.01228 0.00317 -0.00536 0.05320 0.02275 39 15 O 1S -0.00034 -0.00007 -0.00031 0.00007 -0.00189 40 1PX 0.00321 -0.00034 -0.00512 0.00176 0.00372 41 1PY -0.00178 0.00032 0.00195 0.00058 -0.00036 42 1PZ -0.00258 0.00034 0.00277 -0.00020 -0.00033 43 16 O 1S 0.00043 -0.00003 -0.00058 0.00004 0.00027 44 1PX 0.00251 -0.00036 -0.00349 0.00116 0.00044 45 1PY 0.00126 -0.00022 -0.00199 -0.00017 -0.00095 46 1PZ 0.00034 0.00010 -0.00005 -0.00024 0.00238 47 17 S 1S -0.00236 0.00030 0.00340 0.00008 -0.00116 48 1PX -0.00299 0.00050 0.00348 -0.00181 0.00054 49 1PY 0.00112 0.00008 -0.00017 0.00016 0.00414 50 1PZ 0.00046 -0.00028 -0.00175 0.00075 -0.00425 51 1D 0 -0.00006 -0.00002 -0.00003 0.00005 -0.00116 52 1D+1 -0.00045 0.00006 0.00035 -0.00001 0.00011 53 1D-1 0.00038 -0.00005 -0.00069 0.00001 0.00041 54 1D+2 -0.00101 0.00014 0.00111 0.00017 -0.00002 55 1D-2 0.00095 -0.00007 -0.00106 0.00006 0.00129 56 18 H 1S -0.01796 0.00336 -0.01345 -0.00949 -0.01587 57 19 H 1S 0.00618 -0.00176 0.00284 -0.01706 -0.00600 11 12 13 14 15 11 1PY 0.95570 12 1PZ 0.00346 0.97491 13 4 C 1S -0.42834 0.15435 1.09163 14 1PX 0.16449 -0.14422 -0.01169 0.92990 15 1PY -0.52314 0.24161 0.00825 0.00228 0.94513 16 1PZ 0.23767 0.11429 -0.01167 0.01477 -0.00331 17 5 C 1S 0.01579 -0.00525 0.26911 -0.24885 -0.36096 18 1PX 0.01633 -0.00767 0.24462 -0.05773 -0.31506 19 1PY 0.03062 -0.02068 0.38636 -0.32573 -0.37208 20 1PZ 0.01260 0.00697 0.15295 -0.22342 -0.17630 21 6 C 1S 0.01159 0.00554 -0.00151 0.00086 0.00298 22 1PX 0.01670 0.01933 -0.01465 0.01638 0.01805 23 1PY -0.00084 0.01123 -0.00765 -0.00531 0.01234 24 1PZ -0.00744 -0.04595 -0.00958 -0.01005 0.01533 25 7 H 1S -0.02002 -0.00010 -0.01744 0.00572 -0.02142 26 8 H 1S 0.00280 -0.03719 0.00574 -0.00534 -0.00310 27 9 H 1S 0.00860 0.01482 0.03968 -0.01242 0.05513 28 10 C 1S 0.40621 0.08612 -0.01258 0.00206 -0.01574 29 1PX -0.39618 -0.38926 -0.00321 0.01002 0.00557 30 1PY -0.33423 0.01869 0.02682 -0.02432 0.02831 31 1PZ 0.02605 0.70189 -0.00904 -0.01655 -0.00176 32 11 C 1S 0.01430 -0.00805 0.32828 0.38857 -0.06633 33 1PX -0.02194 0.00502 -0.39336 0.02025 0.02761 34 1PY 0.02434 -0.00324 0.07627 0.03781 0.12268 35 1PZ -0.02230 0.00022 -0.32772 -0.73382 0.11760 36 12 H 1S -0.05320 0.02300 -0.01566 0.02127 0.01125 37 13 H 1S -0.00192 -0.00352 0.05116 -0.04014 -0.05751 38 14 H 1S -0.06748 0.02595 -0.00701 -0.01420 -0.01375 39 15 O 1S 0.00107 0.00306 0.00009 0.00116 -0.00047 40 1PX -0.00262 -0.00596 0.00625 0.02640 -0.00396 41 1PY 0.00049 0.00104 -0.00039 -0.01004 0.00221 42 1PZ 0.00057 0.00016 -0.00149 -0.01733 0.00248 43 16 O 1S -0.00008 -0.00038 -0.00021 0.00217 -0.00005 44 1PX -0.00036 0.00084 0.00611 0.02843 -0.00291 45 1PY 0.00058 0.00124 -0.00084 0.00884 -0.00129 46 1PZ -0.00082 -0.00431 -0.00215 -0.00681 0.00095 47 17 S 1S 0.00005 0.00291 -0.00056 -0.01417 0.00243 48 1PX 0.00098 -0.00513 -0.00955 -0.04044 0.00419 49 1PY -0.00155 -0.00554 0.00082 0.00491 0.00112 50 1PZ 0.00120 0.00854 0.00222 0.01256 -0.00102 51 1D 0 0.00049 0.00174 -0.00040 0.00076 0.00001 52 1D+1 0.00000 -0.00033 -0.00141 -0.00729 0.00090 53 1D-1 0.00001 -0.00068 0.00044 0.00358 -0.00025 54 1D+2 0.00012 0.00049 0.00041 -0.00391 0.00086 55 1D-2 -0.00060 -0.00245 0.00027 0.00457 -0.00108 56 18 H 1S -0.00178 -0.01268 0.05402 -0.01860 0.07023 57 19 H 1S 0.02118 -0.00881 -0.00571 -0.00997 0.01651 16 17 18 19 20 16 1PZ 0.93483 17 5 C 1S -0.15750 1.11371 18 1PX -0.21825 0.02959 1.00643 19 1PY -0.19557 -0.05665 -0.03015 1.05580 20 1PZ 0.12098 0.02253 -0.01231 -0.02362 1.01899 21 6 C 1S 0.00170 0.31767 -0.41190 0.07419 -0.28275 22 1PX -0.00139 0.41986 -0.12056 0.06109 -0.70923 23 1PY -0.00305 -0.04717 0.05640 0.11324 0.07086 24 1PZ 0.01839 0.28504 -0.70667 0.07150 0.43817 25 7 H 1S 0.00825 0.00403 0.00189 0.00603 0.00268 26 8 H 1S -0.00285 0.03880 -0.04105 0.00790 -0.03357 27 9 H 1S -0.02080 0.00765 -0.00010 0.00251 -0.00059 28 10 C 1S 0.00316 0.02002 0.01550 0.02782 0.00962 29 1PX -0.00849 -0.01862 0.00143 -0.02609 -0.03309 30 1PY -0.00923 -0.02356 -0.02457 -0.02867 -0.00315 31 1PZ 0.02191 0.00566 -0.02797 0.00853 0.05035 32 11 C 1S 0.30660 -0.02003 -0.01383 0.00047 -0.00897 33 1PX -0.74205 0.01565 0.00553 0.02520 0.00978 34 1PY 0.11718 0.02375 0.00554 0.00509 -0.00145 35 1PZ 0.30222 0.01349 0.01846 0.01792 -0.00181 36 12 H 1S 0.00938 0.56846 0.26386 -0.72314 0.20928 37 13 H 1S -0.02695 -0.01919 0.01368 -0.00750 0.00903 38 14 H 1S 0.00084 -0.01950 -0.01119 -0.01885 -0.00549 39 15 O 1S -0.00162 0.00014 0.00002 -0.00007 0.00026 40 1PX -0.02617 -0.00004 0.00115 -0.00047 -0.00186 41 1PY 0.01162 -0.00035 -0.00070 0.00018 0.00061 42 1PZ 0.01935 0.00002 0.00064 -0.00069 -0.00099 43 16 O 1S -0.00253 -0.00040 -0.00056 0.00039 0.00032 44 1PX -0.02829 0.00120 -0.00095 -0.00025 0.00162 45 1PY -0.01129 -0.00015 -0.00100 0.00010 0.00094 46 1PZ 0.00658 -0.00111 0.00102 0.00022 -0.00240 47 17 S 1S 0.01825 -0.00002 -0.00098 0.00097 0.00232 48 1PX 0.03867 -0.00075 0.00020 -0.00170 -0.00260 49 1PY -0.00433 -0.00013 -0.00053 0.00015 -0.00025 50 1PZ -0.01128 -0.00015 -0.00381 0.00198 0.00604 51 1D 0 -0.00143 0.00019 -0.00076 0.00019 0.00123 52 1D+1 0.00625 -0.00009 0.00003 0.00010 -0.00017 53 1D-1 -0.00383 0.00013 0.00018 -0.00019 -0.00035 54 1D+2 0.00568 -0.00013 -0.00011 0.00006 0.00021 55 1D-2 -0.00512 -0.00022 0.00027 0.00002 -0.00055 56 18 H 1S -0.02348 -0.00768 -0.00521 -0.01268 -0.00497 57 19 H 1S 0.00151 0.05461 0.04344 0.05375 0.02491 21 22 23 24 25 21 6 C 1S 1.10805 22 1PX -0.04191 0.99949 23 1PY -0.04950 0.03816 1.02354 24 1PZ -0.02598 0.01574 0.02353 0.97916 25 7 H 1S -0.00212 0.00141 -0.00306 -0.00026 0.83480 26 8 H 1S -0.01898 0.00494 -0.02170 0.00539 0.01168 27 9 H 1S 0.04876 -0.02274 0.07026 -0.01574 0.00436 28 10 C 1S 0.00390 0.00172 0.00062 0.00005 0.55485 29 1PX -0.00400 -0.00533 -0.00162 0.00846 0.70592 30 1PY -0.00703 0.00107 -0.00406 -0.00323 -0.03586 31 1PZ -0.00045 0.01110 -0.00088 -0.01750 0.39089 32 11 C 1S 0.02288 0.02822 -0.00244 0.01686 0.00109 33 1PX -0.01761 -0.10468 0.00890 0.11176 -0.00149 34 1PY -0.00231 0.00977 0.00080 -0.01455 0.01171 35 1PZ -0.02064 0.07031 -0.00198 -0.15870 -0.00517 36 12 H 1S -0.01593 -0.01181 -0.00413 -0.00711 -0.00330 37 13 H 1S 0.57117 -0.42438 -0.62334 -0.26143 0.00062 38 14 H 1S 0.00473 0.00696 0.00154 0.00047 -0.00122 39 15 O 1S 0.00001 -0.00031 0.00003 0.00041 0.00259 40 1PX 0.00035 -0.00615 0.00039 0.01003 -0.00918 41 1PY 0.00001 0.00301 -0.00013 -0.00453 0.01008 42 1PZ -0.00019 0.00494 -0.00026 -0.00797 0.01079 43 16 O 1S 0.00008 -0.00097 0.00005 0.00169 0.00064 44 1PX 0.00007 -0.00610 0.00033 0.00921 0.00022 45 1PY 0.00006 -0.00348 0.00015 0.00548 -0.00021 46 1PZ 0.00015 0.00050 -0.00003 -0.00033 0.00056 47 17 S 1S 0.00004 0.00529 -0.00028 -0.00787 0.00382 48 1PX -0.00069 0.00694 -0.00045 -0.01207 -0.00018 49 1PY 0.00000 -0.00122 0.00005 0.00202 0.00616 50 1PZ 0.00037 -0.00275 0.00016 0.00493 0.00114 51 1D 0 -0.00001 -0.00031 0.00002 0.00045 0.00030 52 1D+1 -0.00007 0.00099 -0.00008 -0.00165 -0.00010 53 1D-1 0.00000 -0.00102 0.00005 0.00155 0.00091 54 1D+2 0.00001 0.00180 -0.00007 -0.00271 0.00082 55 1D-2 0.00008 -0.00158 0.00008 0.00258 -0.00032 56 18 H 1S -0.00150 -0.00243 0.00068 0.00016 0.00498 57 19 H 1S -0.00693 -0.00968 -0.00063 -0.00620 0.03983 26 27 28 29 30 26 8 H 1S 0.85089 27 9 H 1S -0.01477 0.84957 28 10 C 1S -0.00653 -0.01069 1.12737 29 1PX 0.00910 0.00616 0.03466 1.08531 30 1PY 0.00661 0.00891 0.05211 -0.04135 1.06742 31 1PZ 0.00075 -0.00841 0.01702 0.05767 -0.03708 32 11 C 1S 0.00536 -0.00747 -0.01994 -0.01163 0.00629 33 1PX -0.00408 0.00528 -0.00988 -0.09677 0.03608 34 1PY 0.00039 -0.00367 -0.01656 -0.00402 -0.00521 35 1PZ -0.00525 0.00903 0.00270 0.08247 -0.04351 36 12 H 1S -0.01280 0.01166 -0.00712 0.00495 0.00885 37 13 H 1S -0.01080 -0.01354 0.00534 -0.00463 -0.00478 38 14 H 1S -0.00052 0.00973 0.00727 0.00576 -0.00065 39 15 O 1S -0.00011 -0.00011 -0.00417 -0.00506 0.00052 40 1PX 0.00001 0.00009 0.00430 -0.00693 0.00532 41 1PY -0.00005 0.00010 -0.00044 0.00853 -0.00387 42 1PZ -0.00013 0.00005 -0.00385 0.00347 -0.00343 43 16 O 1S 0.00003 0.00000 0.00048 -0.00006 0.00014 44 1PX -0.00007 -0.00011 -0.00139 -0.00779 0.00251 45 1PY -0.00001 -0.00012 -0.00133 -0.00599 0.00211 46 1PZ 0.00013 0.00011 0.00314 0.00545 -0.00100 47 17 S 1S 0.00001 0.00010 -0.00073 0.00623 -0.00343 48 1PX -0.00005 0.00010 0.00410 0.01190 -0.00234 49 1PY 0.00016 0.00016 0.00366 0.00702 -0.00219 50 1PZ -0.00008 -0.00020 -0.00483 -0.00964 0.00158 51 1D 0 -0.00002 -0.00005 -0.00104 -0.00139 0.00014 52 1D+1 -0.00001 0.00004 0.00016 0.00105 -0.00042 53 1D-1 -0.00002 -0.00002 -0.00087 -0.00194 0.00042 54 1D+2 -0.00003 0.00004 -0.00049 0.00225 -0.00139 55 1D-2 0.00005 0.00002 0.00198 0.00045 0.00079 56 18 H 1S -0.00422 0.01921 0.55597 -0.23656 0.72297 57 19 H 1S 0.00068 -0.00333 0.00133 0.00446 -0.01077 31 32 33 34 35 31 1PZ 1.03719 32 11 C 1S -0.01267 1.12429 33 1PX 0.15402 0.05321 1.07145 34 1PY -0.03011 -0.00861 0.01682 1.15835 35 1PZ -0.18296 0.03229 -0.02241 0.00887 1.07425 36 12 H 1S -0.00216 -0.01065 0.00086 -0.00513 0.01236 37 13 H 1S 0.00025 -0.00701 0.00741 0.00144 0.00921 38 14 H 1S 0.00304 0.55616 0.19536 -0.74081 0.25823 39 15 O 1S -0.00173 0.00010 0.00093 -0.00303 -0.00136 40 1PX 0.01916 0.01139 0.01810 -0.00038 -0.02065 41 1PY -0.01270 -0.00315 0.00045 0.00397 -0.00315 42 1PZ -0.01414 -0.01239 -0.01412 -0.00176 0.00663 43 16 O 1S 0.00161 0.00203 0.00269 0.00168 -0.00043 44 1PX 0.01040 0.01270 0.02322 -0.00050 -0.02452 45 1PY 0.00675 0.00562 0.00248 0.00028 0.00540 46 1PZ 0.00006 -0.00509 -0.01335 0.00547 0.01581 47 17 S 1S -0.01292 -0.00529 0.00878 -0.00100 -0.01749 48 1PX -0.00979 -0.01802 -0.04309 0.00390 0.05606 49 1PY 0.00097 0.00083 -0.00135 0.00801 0.00200 50 1PZ 0.00154 0.01515 0.04471 -0.00406 -0.04485 51 1D 0 -0.00039 0.00205 0.00667 0.00039 -0.00474 52 1D+1 -0.00208 -0.00354 -0.00830 0.00053 0.01043 53 1D-1 0.00124 0.00095 -0.00025 0.00196 0.00136 54 1D+2 -0.00524 -0.00169 0.00140 0.00083 -0.00538 55 1D-2 0.00453 0.00202 0.00079 -0.00051 0.00054 56 18 H 1S -0.27699 0.00703 0.00458 0.00514 0.00139 57 19 H 1S 0.00613 0.55464 0.42239 0.62117 0.29728 36 37 38 39 40 36 12 H 1S 0.84395 37 13 H 1S -0.01484 0.85363 38 14 H 1S 0.01899 -0.00423 0.83911 39 15 O 1S 0.00012 0.00000 0.00192 1.86997 40 1PX -0.00013 -0.00021 0.00134 0.02393 1.58911 41 1PY 0.00012 0.00003 -0.00387 0.25771 -0.03570 42 1PZ 0.00022 -0.00001 -0.00276 0.00580 0.02278 43 16 O 1S 0.00002 0.00000 0.00036 0.05529 0.02940 44 1PX -0.00164 -0.00018 0.00302 0.03920 -0.28739 45 1PY -0.00092 -0.00002 0.00270 -0.01697 0.13333 46 1PZ 0.00055 -0.00001 -0.00292 0.10776 0.08702 47 17 S 1S 0.00098 0.00015 0.00167 0.06071 -0.04785 48 1PX -0.00085 -0.00001 -0.00736 0.01629 0.65932 49 1PY -0.00101 -0.00004 -0.00538 0.36384 -0.09929 50 1PZ 0.00010 0.00008 0.01126 -0.03304 -0.02830 51 1D 0 -0.00010 0.00002 0.00085 -0.06875 -0.01121 52 1D+1 -0.00001 0.00005 -0.00110 0.00580 0.04916 53 1D-1 -0.00022 -0.00003 -0.00080 0.03077 0.01632 54 1D+2 0.00019 0.00001 -0.00168 -0.12404 0.05610 55 1D-2 -0.00002 -0.00003 0.00101 0.03211 0.29164 56 18 H 1S 0.00983 -0.00063 0.00580 0.00115 -0.00231 57 19 H 1S 0.00438 0.01157 0.00666 -0.00010 0.00329 41 42 43 44 45 41 1PY 1.46514 42 1PZ -0.05943 1.65805 43 16 O 1S -0.06421 0.09144 1.86967 44 1PX -0.02994 0.11810 -0.07023 1.58445 45 1PY 0.10695 0.25620 -0.20143 -0.03592 1.48203 46 1PZ -0.16473 -0.06732 -0.14807 0.01704 -0.08424 47 17 S 1S -0.15725 -0.07722 0.06083 0.02038 0.17778 48 1PX -0.03564 -0.03933 -0.11026 0.55491 -0.29933 49 1PY -0.66256 0.02413 -0.25378 -0.23576 -0.04378 50 1PZ 0.17768 0.56764 -0.23957 -0.28366 -0.63703 51 1D 0 0.20086 0.00872 -0.01998 0.00465 0.11441 52 1D+1 -0.00895 0.05553 0.03252 -0.08822 0.11482 53 1D-1 -0.08083 0.35432 0.10350 0.16874 0.23571 54 1D+2 0.33517 -0.09066 -0.08442 -0.20352 0.01888 55 1D-2 -0.11087 0.04026 0.05336 -0.16587 0.10950 56 18 H 1S -0.00008 0.00061 -0.00015 0.00063 0.00038 57 19 H 1S 0.00039 -0.00182 0.00274 0.00631 0.00428 46 47 48 49 50 46 1PZ 1.63563 47 17 S 1S 0.03474 1.90056 48 1PX -0.27473 0.08580 0.77067 49 1PY -0.48176 -0.09056 -0.01311 0.78981 50 1PZ 0.06001 0.21784 0.04238 -0.03741 0.86043 51 1D 0 -0.24298 0.07895 0.02708 -0.04844 -0.00468 52 1D+1 0.03549 -0.02076 -0.05681 -0.00133 -0.03367 53 1D-1 0.11719 -0.11361 -0.03489 -0.03663 -0.07019 54 1D+2 -0.30451 0.16286 0.02665 -0.07883 0.11324 55 1D-2 0.18976 -0.07046 -0.00178 -0.00082 -0.05263 56 18 H 1S -0.00112 0.00048 -0.00228 -0.00081 0.00188 57 19 H 1S -0.00044 0.00230 -0.00892 0.00532 0.01570 51 52 53 54 55 51 1D 0 0.07221 52 1D+1 -0.00231 0.01803 53 1D-1 -0.02118 0.02717 0.14857 54 1D+2 0.09931 -0.00694 -0.09966 0.19329 55 1D-2 -0.04040 0.03096 0.04161 -0.04737 0.10154 56 18 H 1S 0.00024 -0.00004 0.00016 -0.00015 -0.00066 57 19 H 1S 0.00264 -0.00164 0.00240 -0.00069 0.00052 56 57 56 18 H 1S 0.84392 57 19 H 1S -0.00137 0.83448 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10741 2 1PX 0.00000 1.04904 3 1PY 0.00000 0.00000 0.97610 4 1PZ 0.00000 0.00000 0.00000 1.02345 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11323 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98570 7 1PY 0.00000 1.05543 8 1PZ 0.00000 0.00000 0.99379 9 3 C 1S 0.00000 0.00000 0.00000 1.08975 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96373 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95570 12 1PZ 0.00000 0.97491 13 4 C 1S 0.00000 0.00000 1.09163 14 1PX 0.00000 0.00000 0.00000 0.92990 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94513 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.93483 17 5 C 1S 0.00000 1.11371 18 1PX 0.00000 0.00000 1.00643 19 1PY 0.00000 0.00000 0.00000 1.05580 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01899 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10805 22 1PX 0.00000 0.99949 23 1PY 0.00000 0.00000 1.02354 24 1PZ 0.00000 0.00000 0.00000 0.97916 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83480 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85089 27 9 H 1S 0.00000 0.84957 28 10 C 1S 0.00000 0.00000 1.12737 29 1PX 0.00000 0.00000 0.00000 1.08531 30 1PY 0.00000 0.00000 0.00000 0.00000 1.06742 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.03719 32 11 C 1S 0.00000 1.12429 33 1PX 0.00000 0.00000 1.07145 34 1PY 0.00000 0.00000 0.00000 1.15835 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.07425 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84395 37 13 H 1S 0.00000 0.85363 38 14 H 1S 0.00000 0.00000 0.83911 39 15 O 1S 0.00000 0.00000 0.00000 1.86997 40 1PX 0.00000 0.00000 0.00000 0.00000 1.58911 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.46514 42 1PZ 0.00000 1.65805 43 16 O 1S 0.00000 0.00000 1.86967 44 1PX 0.00000 0.00000 0.00000 1.58445 45 1PY 0.00000 0.00000 0.00000 0.00000 1.48203 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.63563 47 17 S 1S 0.00000 1.90056 48 1PX 0.00000 0.00000 0.77067 49 1PY 0.00000 0.00000 0.00000 0.78981 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.86043 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07221 52 1D+1 0.00000 0.01803 53 1D-1 0.00000 0.00000 0.14857 54 1D+2 0.00000 0.00000 0.00000 0.19329 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.10154 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84392 57 19 H 1S 0.00000 0.83448 Gross orbital populations: 1 1 1 C 1S 1.10741 2 1PX 1.04904 3 1PY 0.97610 4 1PZ 1.02345 5 2 C 1S 1.11323 6 1PX 0.98570 7 1PY 1.05543 8 1PZ 0.99379 9 3 C 1S 1.08975 10 1PX 0.96373 11 1PY 0.95570 12 1PZ 0.97491 13 4 C 1S 1.09163 14 1PX 0.92990 15 1PY 0.94513 16 1PZ 0.93483 17 5 C 1S 1.11371 18 1PX 1.00643 19 1PY 1.05580 20 1PZ 1.01899 21 6 C 1S 1.10805 22 1PX 0.99949 23 1PY 1.02354 24 1PZ 0.97916 25 7 H 1S 0.83480 26 8 H 1S 0.85089 27 9 H 1S 0.84957 28 10 C 1S 1.12737 29 1PX 1.08531 30 1PY 1.06742 31 1PZ 1.03719 32 11 C 1S 1.12429 33 1PX 1.07145 34 1PY 1.15835 35 1PZ 1.07425 36 12 H 1S 0.84395 37 13 H 1S 0.85363 38 14 H 1S 0.83911 39 15 O 1S 1.86997 40 1PX 1.58911 41 1PY 1.46514 42 1PZ 1.65805 43 16 O 1S 1.86967 44 1PX 1.58445 45 1PY 1.48203 46 1PZ 1.63563 47 17 S 1S 1.90056 48 1PX 0.77067 49 1PY 0.78981 50 1PZ 0.86043 51 1D 0 0.07221 52 1D+1 0.01803 53 1D-1 0.14857 54 1D+2 0.19329 55 1D-2 0.10154 56 18 H 1S 0.84392 57 19 H 1S 0.83448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155991 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984097 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901486 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110235 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.834798 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.317296 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.428337 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843952 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.853630 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839113 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582264 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571773 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.834479 Mulliken charges: 1 1 C -0.155991 2 C -0.148146 3 C 0.015903 4 C 0.098514 5 C -0.194932 6 C -0.110235 7 H 0.165202 8 H 0.149115 9 H 0.150431 10 C -0.317296 11 C -0.428337 12 H 0.156048 13 H 0.146370 14 H 0.160887 15 O -0.582264 16 O -0.571773 17 S 1.144906 18 H 0.156076 19 H 0.165521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006876 2 C 0.002285 3 C 0.015903 4 C 0.098514 5 C -0.038884 6 C 0.036136 10 C 0.003982 11 C -0.101930 15 O -0.582264 16 O -0.571773 17 S 1.144906 APT charges: 1 1 C -0.155991 2 C -0.148146 3 C 0.015903 4 C 0.098514 5 C -0.194932 6 C -0.110235 7 H 0.165202 8 H 0.149115 9 H 0.150431 10 C -0.317296 11 C -0.428337 12 H 0.156048 13 H 0.146370 14 H 0.160887 15 O -0.582264 16 O -0.571773 17 S 1.144906 18 H 0.156076 19 H 0.165521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006876 2 C 0.002285 3 C 0.015903 4 C 0.098514 5 C -0.038884 6 C 0.036136 10 C 0.003982 11 C -0.101930 15 O -0.582264 16 O -0.571773 17 S 1.144906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286119194783D+02 E-N=-5.858641362912D+02 KE=-3.419243533718D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186585 -0.900258 2 O -1.118433 -0.876745 3 O -1.090178 -1.102916 4 O -1.012782 -1.021409 5 O -0.990304 -1.004770 6 O -0.903026 -0.910482 7 O -0.835891 -0.853324 8 O -0.767330 -0.773587 9 O -0.736708 -0.591692 10 O -0.719908 -0.730431 11 O -0.628087 -0.624170 12 O -0.605575 -0.577667 13 O -0.592987 -0.610866 14 O -0.561120 -0.389393 15 O -0.545103 -0.375466 16 O -0.541246 -0.364182 17 O -0.527350 -0.524740 18 O -0.523643 -0.498034 19 O -0.508407 -0.528913 20 O -0.490998 -0.489700 21 O -0.486547 -0.488189 22 O -0.448597 -0.439937 23 O -0.440320 -0.277730 24 O -0.439985 -0.267632 25 O -0.426815 -0.437821 26 O -0.400576 -0.415474 27 O -0.396965 -0.417466 28 O -0.352037 -0.246087 29 O -0.319188 -0.357137 30 V -0.029761 -0.303915 31 V -0.012897 -0.125662 32 V 0.015312 -0.084249 33 V 0.037178 -0.269286 34 V 0.039725 -0.271063 35 V 0.093520 -0.238247 36 V 0.112247 -0.001173 37 V 0.139543 -0.219980 38 V 0.143172 -0.214107 39 V 0.153848 -0.228985 40 V 0.167957 -0.197116 41 V 0.189377 -0.200893 42 V 0.195734 -0.207100 43 V 0.199062 -0.219263 44 V 0.211059 -0.213867 45 V 0.214469 -0.225749 46 V 0.217047 -0.239016 47 V 0.220455 -0.235872 48 V 0.222879 -0.244156 49 V 0.224875 -0.204109 50 V 0.226676 -0.227200 51 V 0.227915 -0.236946 52 V 0.238844 -0.245344 53 V 0.305158 -0.043514 54 V 0.313300 -0.115904 55 V 0.316777 -0.086959 56 V 0.328116 -0.093471 57 V 0.354039 -0.040206 Total kinetic energy from orbitals=-3.419243533718D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.861 120.046 34.991 10.026 44.921 This type of calculation cannot be archived. ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 4 minutes 11.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 18:52:58 2018.