Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 21116. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel _Alder\SM_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6019 -1.11134 1.09313 C -0.60182 -0.63391 0.63748 C -0.86473 0.79339 0.52636 C 0.09838 1.71432 0.87367 H -1.40627 -2.61464 0.19604 H 0.8395 -2.16607 1.08153 C -1.60621 -1.54836 0.10079 C -2.09414 1.2207 -0.12562 H 0.01339 2.76082 0.60203 C -3.00101 0.32628 -0.58946 C -2.74811 -1.0928 -0.46909 H -2.262 2.29452 -0.21522 H -3.92929 0.64173 -1.05981 H -3.50532 -1.77679 -0.85255 H 1.23411 -0.56535 1.78266 H 0.88859 1.51516 1.58963 O 1.44665 1.19521 -0.50933 O 3.25501 -0.6474 -0.18283 S 1.98802 -0.1551 -0.61691 Add virtual bond connecting atoms O17 and C4 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0812 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0832 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4556 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4605 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3771 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4557 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0845 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(4,17) 2.0 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.089 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3551 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3556 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4465 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.4588 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4269 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.8966 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.2152 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 111.7334 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6517 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4798 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.4965 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6768 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.3316 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.4852 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 121.8259 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.5842 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 97.0944 calculate D2E/DX2 analytically ! ! A13 A(9,4,16) 113.5512 calculate D2E/DX2 analytically ! ! A14 A(9,4,17) 97.4746 calculate D2E/DX2 analytically ! ! A15 A(16,4,17) 85.277 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.0419 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.5715 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3762 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6394 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.1178 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.2388 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.1244 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.8503 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 118.0252 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.8078 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.4904 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.7018 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 122.7816 calculate D2E/DX2 analytically ! ! A29 A(17,19,18) 128.7892 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -173.5607 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -0.739 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 28.1882 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -158.9901 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.2653 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 172.1413 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -172.7616 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.8857 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 7.4337 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -173.7269 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.4535 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.6142 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 166.4597 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -25.9558 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,17) 63.0725 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) -5.241 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) 162.3435 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,17) -108.6283 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 1.8679 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.8509 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 173.7599 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -6.9588 calculate D2E/DX2 analytically ! ! D23 D(3,4,17,19) -57.7698 calculate D2E/DX2 analytically ! ! D24 D(9,4,17,19) 178.7059 calculate D2E/DX2 analytically ! ! D25 D(16,4,17,19) 65.5318 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) 1.2196 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) -178.8468 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) -179.9912 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.0576 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) -1.319 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) 178.8006 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.4292 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.4512 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.2496 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.8143 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.6353 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3007 calculate D2E/DX2 analytically ! ! D38 D(4,17,19,18) -102.2089 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601899 -1.111339 1.093132 2 6 0 -0.601818 -0.633912 0.637475 3 6 0 -0.864733 0.793390 0.526362 4 6 0 0.098378 1.714319 0.873669 5 1 0 -1.406270 -2.614642 0.196043 6 1 0 0.839496 -2.166065 1.081530 7 6 0 -1.606206 -1.548358 0.100788 8 6 0 -2.094140 1.220695 -0.125615 9 1 0 0.013388 2.760816 0.602032 10 6 0 -3.001006 0.326281 -0.589464 11 6 0 -2.748107 -1.092797 -0.469086 12 1 0 -2.261997 2.294520 -0.215215 13 1 0 -3.929293 0.641734 -1.059808 14 1 0 -3.505319 -1.776787 -0.852546 15 1 0 1.234105 -0.565352 1.782660 16 1 0 0.888593 1.515155 1.589633 17 8 0 1.446651 1.195210 -0.509331 18 8 0 3.255013 -0.647401 -0.182831 19 16 0 1.988024 -0.155095 -0.616913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372769 0.000000 3 C 2.469864 1.455562 0.000000 4 C 2.878548 2.461758 1.377068 0.000000 5 H 2.664100 2.182956 3.466562 4.632823 0.000000 6 H 1.081219 2.149899 3.459911 3.955988 2.455356 7 C 2.459972 1.460493 2.492926 3.761384 1.089041 8 C 3.767274 2.499780 1.455715 2.459546 3.909788 9 H 3.947291 3.450205 2.155826 1.084512 5.574568 10 C 4.228334 2.860674 2.454979 3.697782 3.436456 11 C 3.696405 2.457969 2.845297 4.217270 2.135166 12 H 4.638270 3.472605 2.180751 2.663395 5.000127 13 H 5.314143 3.947168 3.454050 4.594661 4.306599 14 H 4.593226 3.457838 3.934449 5.306060 2.491495 15 H 1.083160 2.164893 2.798140 2.704263 3.699800 16 H 2.688341 2.783239 2.173854 1.084763 4.925821 17 O 2.932859 2.976084 2.564491 2.000001 4.811620 18 O 2.980324 3.943124 4.421667 4.081453 5.073573 19 S 2.400000 2.917197 3.216353 3.047508 4.269836 6 7 8 9 10 6 H 0.000000 7 C 2.706451 0.000000 8 C 4.640427 2.820814 0.000000 9 H 5.018618 4.630692 2.709819 0.000000 10 C 4.873753 2.436429 1.355558 4.053788 0.000000 11 C 4.053049 1.355076 2.428557 4.860399 1.446455 12 H 5.585483 3.911219 1.090552 2.462255 2.135453 13 H 5.933836 3.397090 2.139088 4.774616 1.087406 14 H 4.771751 2.137207 3.391866 5.923423 2.178632 15 H 1.791531 3.444178 4.231866 3.734625 4.935397 16 H 3.716445 4.222060 3.453329 1.814665 4.614203 17 O 3.767976 4.149620 3.561613 2.395933 4.532451 18 O 3.120845 4.952132 5.666259 4.768657 6.344382 19 S 2.871903 3.921067 4.335693 3.726600 5.012275 11 12 13 14 15 11 C 0.000000 12 H 3.431424 0.000000 13 H 2.180080 2.494978 0.000000 14 H 1.090071 4.304368 2.464134 0.000000 15 H 4.605059 4.938937 6.016424 5.556440 0.000000 16 H 4.925985 3.713637 5.567264 6.008959 2.117817 17 O 4.778346 3.879311 5.432323 5.785548 2.897926 18 O 6.026423 6.252467 7.351545 6.886662 2.820276 19 S 4.830329 4.921855 5.987131 5.732558 2.548461 16 17 18 19 16 H 0.000000 17 O 2.195323 0.000000 18 O 3.663089 2.602305 0.000000 19 S 2.977806 1.458761 1.426903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601899 -1.111339 1.093132 2 6 0 -0.601818 -0.633912 0.637475 3 6 0 -0.864733 0.793390 0.526362 4 6 0 0.098378 1.714319 0.873669 5 1 0 -1.406270 -2.614642 0.196043 6 1 0 0.839496 -2.166065 1.081530 7 6 0 -1.606206 -1.548358 0.100788 8 6 0 -2.094140 1.220695 -0.125615 9 1 0 0.013388 2.760816 0.602032 10 6 0 -3.001006 0.326281 -0.589464 11 6 0 -2.748107 -1.092797 -0.469086 12 1 0 -2.261997 2.294520 -0.215215 13 1 0 -3.929293 0.641734 -1.059808 14 1 0 -3.505319 -1.776787 -0.852546 15 1 0 1.234105 -0.565352 1.782660 16 1 0 0.888593 1.515155 1.589633 17 8 0 1.446651 1.195210 -0.509331 18 8 0 3.255013 -0.647401 -0.182831 19 16 0 1.988024 -0.155095 -0.616913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0173471 0.6904248 0.5923119 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.137424087045 -2.100126545438 2.065720300361 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 -1.137271315229 -1.197920092460 1.204653359829 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 -1.634108454505 1.499289834581 0.994680220025 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 0.185907704595 3.239593292767 1.650995334060 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 H5 Shell 5 S 6 bf 17 - 17 -2.657465569477 -4.940957219009 0.370467773537 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 H6 Shell 6 S 6 bf 18 - 18 1.586417194110 -4.093269865123 2.043795697767 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 C7 Shell 7 SP 6 bf 19 - 22 -3.035289698976 -2.925972450141 0.190461910749 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.957350928401 2.306779438052 -0.237377754915 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 H9 Shell 9 S 6 bf 27 - 27 0.025300032298 5.217186033977 1.137675796501 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 -5.671079437312 0.616582060124 -1.113925331928 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 -5.193169793790 -2.065086757748 -0.886443879503 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 -4.274554532189 4.336014627036 -0.406697216422 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 -7.425287594291 1.212701972519 -2.002746680174 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 -6.624093197500 -3.357640425588 -1.611078262420 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 H15 Shell 15 S 6 bf 39 - 39 2.332120365777 -1.068360734989 3.368739381317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.679197611815 2.863227762660 3.003971215065 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 O17 Shell 17 SP 6 bf 41 - 44 2.733774351691 2.258619254158 -0.962495907721 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 O18 Shell 18 SP 6 bf 45 - 48 6.151083013638 -1.223411167488 -0.345500325334 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 S19 Shell 19 SPD 6 bf 49 - 57 3.756820861642 -0.293087470204 -1.165796424549 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4690822625 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.356313373715E-02 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.46D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.76D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.13D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.19D-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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17036 -1.10102 -1.08254 -1.01649 -0.99012 Alpha occ. eigenvalues -- -0.90384 -0.84757 -0.77479 -0.75076 -0.71701 Alpha occ. eigenvalues -- -0.63538 -0.61214 -0.59171 -0.56592 -0.54707 Alpha occ. eigenvalues -- -0.54127 -0.52932 -0.51817 -0.51250 -0.49644 Alpha occ. eigenvalues -- -0.48081 -0.45683 -0.44770 -0.43499 -0.42976 Alpha occ. eigenvalues -- -0.39916 -0.37749 -0.34516 -0.31020 Alpha virt. eigenvalues -- -0.03512 -0.01762 0.02044 0.03125 0.04161 Alpha virt. eigenvalues -- 0.08914 0.09990 0.14111 0.14241 0.15936 Alpha virt. eigenvalues -- 0.16801 0.18096 0.18656 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20948 0.21163 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22484 0.23729 0.27425 0.28386 Alpha virt. eigenvalues -- 0.28941 0.29538 0.32618 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17036 -1.10102 -1.08254 -1.01649 -0.99012 1 1 C 1S 0.08312 0.17226 -0.04698 -0.29043 -0.31368 2 1PX 0.01461 -0.08817 0.02991 0.06897 0.10646 3 1PY 0.02677 0.04848 0.00274 -0.06656 0.00875 4 1PZ -0.02406 -0.03410 0.00866 0.01676 0.04108 5 2 C 1S 0.06088 0.37352 -0.14641 -0.26362 -0.32858 6 1PX 0.02721 -0.03632 0.05429 -0.15096 -0.04114 7 1PY 0.00754 0.04777 -0.00029 -0.07107 0.18907 8 1PZ -0.00135 -0.03213 0.02122 -0.06485 -0.00453 9 3 C 1S 0.04345 0.37735 -0.13181 -0.30013 0.26583 10 1PX 0.02035 -0.00900 0.05761 -0.17299 -0.04884 11 1PY -0.01100 -0.05485 0.03367 -0.02656 0.20932 12 1PZ 0.00157 -0.02369 0.01863 -0.07341 -0.03520 13 4 C 1S 0.03817 0.20621 -0.01091 -0.36191 0.29141 14 1PX 0.00883 -0.05329 0.04607 0.05326 -0.08708 15 1PY -0.02409 -0.07816 0.00561 0.08556 -0.00896 16 1PZ -0.00531 -0.03064 -0.00685 0.00457 -0.03574 17 5 H 1S 0.00666 0.08986 -0.05632 0.04279 -0.16909 18 6 H 1S 0.02993 0.05238 -0.02325 -0.09677 -0.14009 19 7 C 1S 0.01757 0.29543 -0.18333 0.15821 -0.36661 20 1PX 0.00928 -0.00404 0.02425 -0.15956 -0.05073 21 1PY 0.00752 0.10746 -0.05843 0.02078 -0.01225 22 1PZ 0.00307 -0.00211 0.01000 -0.07857 -0.02469 23 8 C 1S 0.01057 0.29830 -0.17698 0.11989 0.39357 24 1PX 0.00653 0.03371 0.00622 -0.14348 0.02132 25 1PY -0.00446 -0.09733 0.06330 -0.08566 0.00347 26 1PZ 0.00225 0.01578 0.00073 -0.07150 0.01104 27 9 H 1S 0.00875 0.06956 -0.00390 -0.12850 0.13962 28 10 C 1S 0.00565 0.26683 -0.19038 0.35306 0.20176 29 1PX 0.00410 0.09498 -0.05638 0.03535 0.05596 30 1PY -0.00084 -0.02167 0.01849 -0.06367 0.12927 31 1PZ 0.00172 0.04767 -0.02912 0.01793 0.02910 32 11 C 1S 0.00673 0.27179 -0.19549 0.37674 -0.14033 33 1PX 0.00464 0.07976 -0.04666 0.01876 -0.09283 34 1PY 0.00183 0.05800 -0.03844 0.06040 0.10570 35 1PZ 0.00200 0.03999 -0.02411 0.00993 -0.04559 36 12 H 1S 0.00296 0.09314 -0.05342 0.02452 0.18155 37 13 H 1S 0.00086 0.07549 -0.05787 0.13418 0.08151 38 14 H 1S 0.00115 0.07800 -0.06032 0.14541 -0.05738 39 15 H 1S 0.05107 0.06317 -0.01163 -0.13337 -0.09780 40 16 H 1S 0.03010 0.08179 0.01109 -0.15920 0.08862 41 17 O 1S 0.39403 0.24152 0.58030 0.14641 0.03253 42 1PX 0.10517 -0.01501 0.05201 0.07087 -0.02221 43 1PY -0.20864 -0.06556 -0.16986 -0.05246 0.01791 44 1PZ 0.00893 0.01573 -0.01402 -0.05430 0.01989 45 18 O 1S 0.48991 -0.28253 -0.46158 -0.03978 0.04974 46 1PX -0.23936 0.08282 0.12405 0.01067 -0.00357 47 1PY 0.11960 -0.02677 -0.02201 0.01168 0.00925 48 1PZ -0.06835 0.03635 0.04767 -0.00832 -0.00826 49 19 S 1S 0.62222 -0.02171 0.05118 0.03819 -0.00993 50 1PX 0.15902 -0.18011 -0.26900 0.00365 0.03749 51 1PY 0.11356 0.12861 0.30843 0.08972 0.01625 52 1PZ 0.12595 -0.01009 -0.04358 -0.04287 -0.01223 53 1D 0 -0.05491 0.00162 -0.01148 -0.01103 -0.00257 54 1D+1 0.02886 -0.01882 -0.02648 0.00223 0.00439 55 1D-1 -0.00791 0.00939 0.01681 0.00119 0.00207 56 1D+2 0.00797 -0.03092 -0.06781 -0.01795 0.00379 57 1D-2 -0.07616 0.00410 -0.00964 -0.01048 -0.00573 6 7 8 9 10 O O O O O Eigenvalues -- -0.90384 -0.84757 -0.77479 -0.75076 -0.71701 1 1 C 1S -0.32099 0.33741 -0.16484 0.09818 -0.24797 2 1PX 0.04166 0.08738 -0.06321 0.15472 -0.12858 3 1PY -0.00220 0.00632 0.15691 -0.00347 0.03409 4 1PZ 0.01268 0.05237 -0.02791 0.01514 -0.11276 5 2 C 1S -0.15995 -0.15768 0.18579 -0.16727 0.14160 6 1PX -0.14284 0.24011 -0.01129 0.05167 -0.11404 7 1PY 0.04246 -0.04512 0.32395 0.06214 -0.11375 8 1PZ -0.05879 0.10711 0.00646 0.00235 -0.07545 9 3 C 1S 0.09042 -0.21141 0.23605 0.11129 -0.16920 10 1PX 0.15063 0.18179 0.09560 -0.07478 0.12698 11 1PY 0.13220 0.09974 -0.27638 0.10941 -0.07125 12 1PZ 0.06503 0.08330 0.05773 -0.02686 0.07204 13 4 C 1S 0.38326 0.25308 -0.15208 -0.07426 0.21881 14 1PX -0.01030 0.10329 -0.04623 -0.13809 0.12558 15 1PY 0.00633 0.03892 -0.18537 -0.04177 0.09325 16 1PZ 0.00128 0.05601 0.00181 -0.00110 0.10960 17 5 H 1S 0.11142 -0.08103 -0.25462 0.00430 0.06953 18 6 H 1S -0.14127 0.16297 -0.17418 0.07000 -0.15481 19 7 C 1S 0.26576 -0.21145 -0.29932 -0.01838 0.13358 20 1PX -0.18194 -0.11142 -0.03148 -0.14957 0.20635 21 1PY -0.02909 -0.04697 0.19644 -0.05693 0.03283 22 1PZ -0.08985 -0.06143 -0.01117 -0.08291 0.10222 23 8 C 1S -0.29922 -0.16465 -0.27988 0.08688 -0.11153 24 1PX 0.13698 -0.16562 0.07096 0.13296 -0.20993 25 1PY 0.04355 -0.01878 -0.18602 0.06573 -0.06047 26 1PZ 0.06709 -0.08928 0.03936 0.07205 -0.10856 27 9 H 1S 0.17805 0.12450 -0.17669 -0.05595 0.13556 28 10 C 1S -0.24123 0.31914 0.08955 -0.15463 0.20082 29 1PX -0.04320 -0.12928 -0.06727 0.04849 -0.07493 30 1PY -0.20960 -0.12451 -0.23018 -0.04861 0.11670 31 1PZ -0.02367 -0.06813 -0.03374 0.02495 -0.03860 32 11 C 1S 0.31647 0.25514 0.11566 0.12767 -0.20423 33 1PX 0.07745 -0.18182 -0.14355 0.00493 0.05708 34 1PY -0.16067 0.09945 0.16740 -0.11971 0.13271 35 1PZ 0.03813 -0.09312 -0.06999 -0.00051 0.02866 36 12 H 1S -0.12406 -0.06370 -0.24639 0.06247 -0.06243 37 13 H 1S -0.11560 0.20320 0.04437 -0.10965 0.16176 38 14 H 1S 0.16032 0.17104 0.06412 0.10076 -0.17563 39 15 H 1S -0.12558 0.21372 -0.07083 0.10292 -0.18485 40 16 H 1S 0.16643 0.18583 -0.07721 -0.08606 0.18420 41 17 O 1S 0.05117 -0.03835 -0.07135 -0.43069 -0.26620 42 1PX -0.04156 -0.05035 0.01818 0.09786 0.04953 43 1PY 0.04281 0.02378 -0.05921 -0.25955 -0.13730 44 1PZ 0.04380 0.07307 -0.02811 -0.05455 0.02253 45 18 O 1S 0.06922 -0.03682 -0.02395 -0.43128 -0.26395 46 1PX 0.00694 -0.01445 -0.00811 -0.19902 -0.14025 47 1PY 0.00703 -0.01329 0.01058 0.05809 0.06587 48 1PZ -0.00732 0.02445 -0.01370 -0.05201 -0.07029 49 19 S 1S -0.04163 0.00729 0.04109 0.43714 0.28227 50 1PX 0.04143 -0.04142 -0.00362 -0.07491 -0.00174 51 1PY 0.01307 -0.04949 0.01481 -0.03100 -0.00068 52 1PZ -0.01143 0.06429 -0.02101 -0.00789 -0.03813 53 1D 0 -0.00196 0.01104 -0.00306 0.00735 0.00030 54 1D+1 0.00437 -0.00651 0.00015 -0.00651 -0.00159 55 1D-1 0.00409 0.00184 0.00013 -0.00294 0.00674 56 1D+2 0.00677 0.00543 0.00043 -0.00967 0.00303 57 1D-2 -0.00506 0.00903 -0.00375 0.00721 0.00232 11 12 13 14 15 O O O O O Eigenvalues -- -0.63538 -0.61214 -0.59171 -0.56592 -0.54707 1 1 C 1S 0.07226 -0.06136 0.02693 0.05696 0.00896 2 1PX 0.25640 0.07713 0.27731 -0.05393 0.05327 3 1PY -0.01578 0.29616 -0.18428 -0.00381 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1PZ 0.94072 27 9 H 1S 0.85332 28 10 C 1S 1.10513 29 1PX 1.06666 30 1PY 0.98939 31 1PZ 1.06508 32 11 C 1S 1.10794 33 1PX 1.00091 34 1PY 0.99927 35 1PZ 0.94687 36 12 H 1S 0.85842 37 13 H 1S 0.84602 38 14 H 1S 0.85963 39 15 H 1S 0.82395 40 16 H 1S 0.85571 41 17 O 1S 1.88497 42 1PX 1.61464 43 1PY 1.50732 44 1PZ 1.62113 45 18 O 1S 1.87460 46 1PX 1.49194 47 1PY 1.62101 48 1PZ 1.63737 49 19 S 1S 1.88308 50 1PX 0.80048 51 1PY 0.82679 52 1PZ 0.82672 53 1D 0 0.07413 54 1D+1 0.05249 55 1D-1 0.04506 56 1D+2 0.09509 57 1D-2 0.20494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.548378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.792626 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163027 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.066220 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840034 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824852 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.260860 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.063965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853318 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.226263 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.054995 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858420 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.846024 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823946 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855706 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628057 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624915 19 S 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.808770 Mulliken charges: 1 1 C -0.548378 2 C 0.207374 3 C -0.163027 4 C -0.066220 5 H 0.159966 6 H 0.175148 7 C -0.260860 8 C -0.063965 9 H 0.146682 10 C -0.226263 11 C -0.054995 12 H 0.141580 13 H 0.153976 14 H 0.140374 15 H 0.176054 16 H 0.144294 17 O -0.628057 18 O -0.624915 19 S 1.191230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.197176 2 C 0.207374 3 C -0.163027 4 C 0.224756 7 C -0.100894 8 C 0.077615 10 C -0.072287 11 C 0.085379 17 O -0.628057 18 O -0.624915 19 S 1.191230 APT charges: 1 1 C -0.548378 2 C 0.207374 3 C -0.163027 4 C -0.066220 5 H 0.159966 6 H 0.175148 7 C -0.260860 8 C -0.063965 9 H 0.146682 10 C -0.226263 11 C -0.054995 12 H 0.141580 13 H 0.153976 14 H 0.140374 15 H 0.176054 16 H 0.144294 17 O -0.628057 18 O -0.624915 19 S 1.191230 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.197176 2 C 0.207374 3 C -0.163027 4 C 0.224756 7 C -0.100894 8 C 0.077615 10 C -0.072287 11 C 0.085379 17 O -0.628057 18 O -0.624915 19 S 1.191230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4812 Y= 0.7203 Z= -0.5296 Tot= 2.6374 N-N= 3.374690822625D+02 E-N=-6.034596568960D+02 KE=-3.431263623378D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170355 -0.901129 2 O -1.101016 -1.065054 3 O -1.082539 -0.909566 4 O -1.016493 -1.013612 5 O -0.990118 -1.003109 6 O -0.903836 -0.908299 7 O -0.847565 -0.860603 8 O -0.774791 -0.776470 9 O -0.750763 -0.651053 10 O -0.717014 -0.690380 11 O -0.635375 -0.620667 12 O -0.612140 -0.578170 13 O -0.591714 -0.608526 14 O -0.565917 -0.452176 15 O -0.547067 -0.407944 16 O -0.541268 -0.436729 17 O -0.529321 -0.525337 18 O -0.518167 -0.431542 19 O -0.512498 -0.528155 20 O -0.496436 -0.472594 21 O -0.480805 -0.444093 22 O -0.456831 -0.436619 23 O -0.447703 -0.340916 24 O -0.434985 -0.429732 25 O -0.429760 -0.288174 26 O -0.399161 -0.383617 27 O -0.377493 -0.365093 28 O -0.345162 -0.288219 29 O -0.310204 -0.338738 30 V -0.035115 -0.290327 31 V -0.017622 -0.168610 32 V 0.020444 -0.145448 33 V 0.031253 -0.252854 34 V 0.041610 -0.204746 35 V 0.089141 -0.174679 36 V 0.099902 -0.101958 37 V 0.141106 -0.213455 38 V 0.142414 -0.210088 39 V 0.159364 -0.223914 40 V 0.168014 -0.197423 41 V 0.180961 -0.223166 42 V 0.186558 -0.204780 43 V 0.191301 -0.215169 44 V 0.204483 -0.221527 45 V 0.206288 -0.235181 46 V 0.209477 -0.256998 47 V 0.211628 -0.241738 48 V 0.214410 -0.238751 49 V 0.221598 -0.221206 50 V 0.223427 -0.211983 51 V 0.224837 -0.223893 52 V 0.237285 -0.256706 53 V 0.274251 -0.063073 54 V 0.283862 -0.119541 55 V 0.289415 -0.097012 56 V 0.295376 -0.102100 57 V 0.326177 -0.035502 Total kinetic energy from orbitals=-3.431263623378D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.198 -15.570 106.947 17.164 -1.728 38.798 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002712206 0.001869247 -0.003371935 2 6 -0.000012436 -0.000012221 -0.000010130 3 6 -0.000001889 0.000007599 -0.000005806 4 6 0.000687356 -0.000258144 -0.000678608 5 1 -0.000004364 0.000000536 0.000002782 6 1 0.000012080 0.000007353 0.000011218 7 6 -0.000005882 0.000004354 -0.000000627 8 6 -0.000006290 -0.000010286 -0.000003283 9 1 0.000004610 0.000001025 -0.000005770 10 6 0.000008928 0.000001531 0.000003115 11 6 0.000008866 0.000006929 0.000003276 12 1 -0.000005133 -0.000002231 0.000000981 13 1 0.000001695 0.000001350 0.000002797 14 1 0.000003126 -0.000001224 -0.000002056 15 1 0.000010128 -0.000007612 0.000005593 16 1 -0.000011213 0.000007822 0.000004394 17 8 -0.000676131 0.000254967 0.000684562 18 8 -0.000005751 -0.000004741 -0.000000972 19 16 -0.002719906 -0.001866255 0.003360468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371935 RMS 0.000902102 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012896048 RMS 0.002582068 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08586 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01638 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03272 0.04343 Eigenvalues --- 0.04961 0.06423 0.07048 0.07882 0.08458 Eigenvalues --- 0.10268 0.10712 0.10934 0.10967 0.11182 Eigenvalues --- 0.11215 0.14194 0.14848 0.15034 0.16484 Eigenvalues --- 0.19995 0.23618 0.25801 0.26251 0.26371 Eigenvalues --- 0.26654 0.27392 0.27501 0.27959 0.28060 Eigenvalues --- 0.29287 0.40555 0.41588 0.42435 0.45499 Eigenvalues --- 0.49585 0.61735 0.63727 0.66889 0.70733 Eigenvalues --- 0.85481 Eigenvectors required to have negative eigenvalues: R10 D3 D4 R18 D14 1 -0.71061 0.30488 0.25669 0.21671 -0.18417 A29 R1 R6 D17 D15 1 -0.16321 0.15903 0.14212 -0.13904 -0.13764 RFO step: Lambda0=1.075191861D-03 Lambda=-1.44286485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02806781 RMS(Int)= 0.00039910 Iteration 2 RMS(Cart)= 0.00056393 RMS(Int)= 0.00017704 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59416 0.00063 0.00000 -0.00139 -0.00139 2.59277 R2 2.04321 0.00000 0.00000 0.00256 0.00256 2.04577 R3 2.04688 0.00001 0.00000 0.00377 0.00377 2.05064 R4 2.75061 -0.00217 0.00000 0.00716 0.00716 2.75777 R5 2.75993 -0.00022 0.00000 0.00118 0.00118 2.76111 R6 2.60228 -0.00230 0.00000 -0.01291 -0.01291 2.58937 R7 2.75090 -0.00034 0.00000 0.00603 0.00603 2.75693 R8 2.04943 0.00000 0.00000 -0.00175 -0.00175 2.04768 R9 2.04990 -0.00001 0.00000 -0.00198 -0.00198 2.04792 R10 3.77945 -0.00467 0.00000 0.14428 0.14428 3.92373 R11 2.05799 0.00000 0.00000 0.00043 0.00043 2.05842 R12 2.56072 0.00033 0.00000 -0.00159 -0.00159 2.55913 R13 2.56163 0.00023 0.00000 -0.00275 -0.00275 2.55889 R14 2.06085 0.00000 0.00000 0.00017 0.00017 2.06102 R15 2.73340 0.00058 0.00000 0.00297 0.00297 2.73637 R16 2.05490 0.00000 0.00000 0.00053 0.00053 2.05543 R17 2.05993 0.00000 0.00000 0.00018 0.00018 2.06011 R18 2.75666 0.00047 0.00000 -0.00965 -0.00965 2.74701 R19 2.69646 0.00000 0.00000 0.00217 0.00217 2.69862 A1 2.12750 0.00002 0.00000 -0.00110 -0.00118 2.12632 A2 2.15051 0.00001 0.00000 -0.00400 -0.00408 2.14643 A3 1.95012 -0.00002 0.00000 -0.00209 -0.00217 1.94795 A4 2.12322 -0.00289 0.00000 -0.00053 -0.00053 2.12269 A5 2.10277 0.00238 0.00000 -0.00008 -0.00008 2.10269 A6 2.05070 0.00034 0.00000 0.00030 0.00030 2.05100 A7 2.10621 -0.00621 0.00000 0.00427 0.00426 2.11047 A8 2.06528 0.00110 0.00000 -0.00319 -0.00319 2.06208 A9 2.10286 0.00495 0.00000 -0.00035 -0.00036 2.10250 A10 2.12626 0.00137 0.00000 0.00529 0.00494 2.13120 A11 2.15695 -0.00055 0.00000 0.00831 0.00723 2.16418 A12 1.69462 -0.01003 0.00000 -0.02444 -0.02424 1.67038 A13 1.98184 -0.00025 0.00000 -0.00260 -0.00286 1.97898 A14 1.70125 0.00778 0.00000 0.02341 0.02345 1.72471 A15 1.48836 0.00020 0.00000 -0.05217 -0.05200 1.43636 A16 2.04277 0.00032 0.00000 -0.00077 -0.00077 2.04199 A17 2.12182 -0.00066 0.00000 0.00077 0.00077 2.12259 A18 2.11841 0.00035 0.00000 0.00002 0.00002 2.11843 A19 2.12301 -0.00093 0.00000 0.00094 0.00095 2.12395 A20 2.04409 0.00047 0.00000 -0.00221 -0.00221 2.04188 A21 2.11602 0.00046 0.00000 0.00128 0.00128 2.11729 A22 2.09657 0.00001 0.00000 0.00101 0.00100 2.09757 A23 2.12669 -0.00001 0.00000 0.00052 0.00053 2.12721 A24 2.05993 0.00000 0.00000 -0.00153 -0.00153 2.05840 A25 2.10849 0.00010 0.00000 0.00024 0.00023 2.10873 A26 2.12041 -0.00005 0.00000 0.00074 0.00074 2.12115 A27 2.05428 -0.00005 0.00000 -0.00097 -0.00097 2.05331 A28 2.14294 -0.01290 0.00000 -0.01407 -0.01407 2.12887 A29 2.24780 0.00002 0.00000 -0.00129 -0.00129 2.24651 D1 -3.02921 0.00077 0.00000 -0.01688 -0.01687 -3.04608 D2 -0.01290 -0.00077 0.00000 -0.01986 -0.01984 -0.03274 D3 0.49198 0.00077 0.00000 0.00743 0.00741 0.49939 D4 -2.77490 -0.00077 0.00000 0.00445 0.00444 -2.77046 D5 0.00463 -0.00167 0.00000 -0.00841 -0.00841 -0.00378 D6 3.00443 -0.00253 0.00000 -0.00266 -0.00266 3.00177 D7 -3.01526 -0.00032 0.00000 -0.00550 -0.00550 -3.02076 D8 -0.01546 -0.00118 0.00000 0.00025 0.00025 -0.01521 D9 0.12974 0.00156 0.00000 0.00336 0.00336 0.13311 D10 -3.03211 0.00201 0.00000 0.00404 0.00404 -3.02807 D11 -3.13206 -0.00016 0.00000 0.00046 0.00045 -3.13160 D12 -0.01072 0.00029 0.00000 0.00113 0.00113 -0.00959 D13 2.90527 -0.00387 0.00000 -0.01029 -0.01033 2.89494 D14 -0.45301 -0.00050 0.00000 0.05440 0.05450 -0.39851 D15 1.10082 -0.00696 0.00000 -0.02372 -0.02377 1.07706 D16 -0.09147 -0.00266 0.00000 -0.01594 -0.01599 -0.10747 D17 2.83343 0.00071 0.00000 0.04875 0.04883 2.88226 D18 -1.89592 -0.00575 0.00000 -0.02938 -0.02943 -1.92535 D19 0.03260 0.00133 0.00000 -0.00186 -0.00185 0.03075 D20 -3.12154 0.00088 0.00000 -0.00090 -0.00089 -3.12243 D21 3.03268 -0.00047 0.00000 0.00427 0.00426 3.03695 D22 -0.12145 -0.00091 0.00000 0.00523 0.00522 -0.11623 D23 -1.00827 0.00069 0.00000 0.01338 0.01266 -0.99561 D24 3.11901 -0.00016 0.00000 0.00823 0.00812 3.12713 D25 1.14375 0.00033 0.00000 0.01724 0.01806 1.16181 D26 0.02129 0.00050 0.00000 -0.00092 -0.00092 0.02037 D27 -3.12147 -0.00010 0.00000 -0.00076 -0.00076 -3.12223 D28 -3.14144 0.00097 0.00000 -0.00022 -0.00023 3.14152 D29 -0.00101 0.00036 0.00000 -0.00007 -0.00007 -0.00107 D30 -0.02302 -0.00053 0.00000 0.00206 0.00205 -0.02097 D31 3.12066 -0.00043 0.00000 0.00202 0.00202 3.12268 D32 3.13163 -0.00007 0.00000 0.00108 0.00108 3.13271 D33 -0.00787 0.00004 0.00000 0.00105 0.00105 -0.00682 D34 -0.00436 -0.00039 0.00000 -0.00070 -0.00070 -0.00505 D35 3.13835 0.00019 0.00000 -0.00085 -0.00085 3.13750 D36 3.13523 -0.00049 0.00000 -0.00066 -0.00067 3.13456 D37 -0.00525 0.00009 0.00000 -0.00082 -0.00082 -0.00607 D38 -1.78388 0.00001 0.00000 -0.02930 -0.02930 -1.81318 Item Value Threshold Converged? Maximum Force 0.012896 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.125404 0.001800 NO RMS Displacement 0.028321 0.001200 NO Predicted change in Energy=-1.934608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613489 -1.091897 1.081018 2 6 0 -0.595495 -0.622008 0.633756 3 6 0 -0.871430 0.807568 0.534373 4 6 0 0.073424 1.733526 0.891302 5 1 0 -1.382755 -2.606577 0.177619 6 1 0 0.853627 -2.147479 1.074341 7 6 0 -1.592742 -1.541306 0.090381 8 6 0 -2.109069 1.226140 -0.114819 9 1 0 -0.014544 2.779416 0.621972 10 6 0 -3.005072 0.326523 -0.585421 11 6 0 -2.738170 -1.092458 -0.475733 12 1 0 -2.287525 2.299078 -0.195194 13 1 0 -3.936705 0.635057 -1.054382 14 1 0 -3.489445 -1.780034 -0.864687 15 1 0 1.238585 -0.544257 1.778804 16 1 0 0.893397 1.531724 1.570534 17 8 0 1.474746 1.156137 -0.527906 18 8 0 3.242715 -0.713762 -0.171601 19 16 0 1.979625 -0.205018 -0.601843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372035 0.000000 3 C 2.472200 1.459351 0.000000 4 C 2.882825 2.462179 1.370236 0.000000 5 H 2.663714 2.183198 3.470607 4.633173 0.000000 6 H 1.082573 2.149681 3.464057 3.962880 2.452812 7 C 2.459835 1.461119 2.496924 3.760600 1.089269 8 C 3.770364 2.503382 1.458904 2.456216 3.911875 9 H 3.948698 3.450699 2.151769 1.083588 5.574797 10 C 4.228820 2.862196 2.457187 3.692899 3.437618 11 C 3.695550 2.458321 2.848706 4.214265 2.134613 12 H 4.641477 3.476042 2.182245 2.659775 5.002304 13 H 5.314750 3.948887 3.456850 4.590583 4.306818 14 H 4.592752 3.458512 3.937900 5.303078 2.491529 15 H 1.085154 2.163568 2.797892 2.708053 3.699781 16 H 2.683535 2.780811 2.170863 1.083713 4.924085 17 O 2.895524 2.966000 2.598938 2.076351 4.777142 18 O 2.936814 3.922866 4.442864 4.142872 5.009958 19 S 2.341987 2.886491 3.231846 3.101779 4.204836 6 7 8 9 10 6 H 0.000000 7 C 2.705613 0.000000 8 C 4.644671 2.822669 0.000000 9 H 5.023211 4.630544 2.709716 0.000000 10 C 4.874941 2.437246 1.354104 4.051881 0.000000 11 C 4.051765 1.354236 2.429387 4.859475 1.448024 12 H 5.590207 3.913161 1.090643 2.462707 2.134976 13 H 5.934749 3.397235 2.138320 4.774074 1.087685 14 H 4.770442 2.136967 3.391875 5.922303 2.179493 15 H 1.792981 3.444022 4.234016 3.735691 4.935224 16 H 3.712724 4.220812 3.456674 1.811315 4.615052 17 O 3.723823 4.131339 3.608223 2.485002 4.556351 18 O 3.052156 4.912750 5.692806 4.841672 6.347305 19 S 2.801895 3.876422 4.359223 3.792265 5.012984 11 12 13 14 15 11 C 0.000000 12 H 3.432826 0.000000 13 H 2.180741 2.495388 0.000000 14 H 1.090165 4.304879 2.463471 0.000000 15 H 4.604132 4.941120 6.016755 5.556028 0.000000 16 H 4.925628 3.718183 5.569926 6.008938 2.114764 17 O 4.775726 3.946099 5.461914 5.777345 2.875416 18 O 6.000574 6.297723 7.358172 6.851225 2.801669 19 S 4.802191 4.964315 5.992785 5.697411 2.516287 16 17 18 19 16 H 0.000000 17 O 2.209634 0.000000 18 O 3.687349 2.597920 0.000000 19 S 2.985864 1.453654 1.428050 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635219 -1.043631 1.101408 2 6 0 -0.582731 -0.606076 0.645749 3 6 0 -0.884978 0.815628 0.514952 4 6 0 0.043159 1.766482 0.849596 5 1 0 -1.333992 -2.614427 0.235277 6 1 0 0.894681 -2.094522 1.117886 7 6 0 -1.563602 -1.555396 0.124642 8 6 0 -2.130883 1.196853 -0.141395 9 1 0 -0.064319 2.804308 0.557147 10 6 0 -3.010798 0.270686 -0.590351 11 6 0 -2.717765 -1.140363 -0.449474 12 1 0 -2.329098 2.264278 -0.245392 13 1 0 -3.948509 0.551550 -1.064558 14 1 0 -3.456769 -1.850103 -0.821768 15 1 0 1.251010 -0.469184 1.785784 16 1 0 0.867526 1.594955 1.531822 17 8 0 1.453106 1.183313 -0.558663 18 8 0 3.255530 -0.645457 -0.163621 19 16 0 1.982791 -0.169675 -0.603043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148079 0.6914728 0.5923926 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4072498744 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013700 0.000000 -0.005620 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.372352682962E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000418268 0.000002888 -0.000098758 2 6 -0.000532067 0.000194813 -0.000047672 3 6 -0.000658815 -0.000632033 -0.000330853 4 6 0.000810193 0.000130112 -0.000379566 5 1 -0.000004191 0.000001969 -0.000000009 6 1 -0.000078410 -0.000097328 0.000130148 7 6 0.000157920 0.000041768 0.000122688 8 6 0.000187515 0.000019839 0.000171066 9 1 -0.000127881 0.000186898 0.000193326 10 6 -0.000070155 -0.000192861 -0.000035484 11 6 -0.000102687 0.000147836 -0.000052220 12 1 -0.000000975 -0.000002526 -0.000003072 13 1 0.000007025 0.000000570 -0.000004097 14 1 0.000002649 -0.000001161 -0.000000983 15 1 -0.000090353 -0.000022496 0.000208113 16 1 0.000073135 0.000019143 0.000102485 17 8 -0.000245468 0.000766471 0.000240655 18 8 0.000098261 -0.000012400 0.000026100 19 16 0.000156037 -0.000551503 -0.000241864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810193 RMS 0.000256362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000875727 RMS 0.000186144 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08596 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01651 0.01952 0.02275 0.02288 0.02473 Eigenvalues --- 0.02599 0.02784 0.03047 0.03261 0.04344 Eigenvalues --- 0.04960 0.06422 0.07050 0.07881 0.08462 Eigenvalues --- 0.10270 0.10716 0.10942 0.11012 0.11191 Eigenvalues --- 0.11217 0.14193 0.14848 0.15033 0.16484 Eigenvalues --- 0.20007 0.23624 0.25801 0.26251 0.26371 Eigenvalues --- 0.26653 0.27392 0.27500 0.27960 0.28060 Eigenvalues --- 0.29269 0.40555 0.41593 0.42436 0.45499 Eigenvalues --- 0.49616 0.61773 0.63727 0.66907 0.70737 Eigenvalues --- 0.85801 Eigenvectors required to have negative eigenvalues: R10 D3 D4 R18 D14 1 0.70942 -0.30530 -0.25549 -0.21397 0.18638 A29 R1 D15 R6 D17 1 0.16276 -0.15834 0.14169 -0.13914 0.13889 RFO step: Lambda0=7.302989878D-07 Lambda=-1.10955666D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332933 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59277 0.00034 0.00000 -0.00023 -0.00023 2.59254 R2 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 R3 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R4 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R5 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R6 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R7 2.75693 -0.00014 0.00000 -0.00049 -0.00049 2.75644 R8 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R9 2.04792 0.00012 0.00000 0.00046 0.00046 2.04839 R10 3.92373 -0.00007 0.00000 -0.00089 -0.00089 3.92285 R11 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R12 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R13 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R14 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R15 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R16 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R17 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R18 2.74701 0.00063 0.00000 0.00081 0.00081 2.74782 R19 2.69862 0.00010 0.00000 -0.00031 -0.00031 2.69832 A1 2.12632 -0.00006 0.00000 -0.00006 -0.00006 2.12626 A2 2.14643 -0.00008 0.00000 0.00011 0.00011 2.14654 A3 1.94795 0.00003 0.00000 0.00000 0.00000 1.94794 A4 2.12269 0.00003 0.00000 -0.00028 -0.00028 2.12241 A5 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A6 2.05100 0.00002 0.00000 -0.00003 -0.00003 2.05097 A7 2.11047 0.00015 0.00000 -0.00046 -0.00046 2.11001 A8 2.06208 0.00000 0.00000 0.00028 0.00028 2.06236 A9 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A10 2.13120 -0.00003 0.00000 0.00026 0.00025 2.13146 A11 2.16418 0.00001 0.00000 0.00003 0.00003 2.16421 A12 1.67038 0.00061 0.00000 0.00283 0.00283 1.67320 A13 1.97898 -0.00002 0.00000 -0.00092 -0.00092 1.97806 A14 1.72471 -0.00032 0.00000 0.00327 0.00327 1.72797 A15 1.43636 -0.00002 0.00000 -0.00197 -0.00197 1.43439 A16 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A17 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A18 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A19 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A20 2.04188 -0.00001 0.00000 0.00020 0.00020 2.04208 A21 2.11729 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A22 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A23 2.12721 0.00001 0.00000 -0.00006 -0.00006 2.12716 A24 2.05840 0.00002 0.00000 0.00006 0.00006 2.05846 A25 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A26 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A27 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A28 2.12887 0.00050 0.00000 -0.00090 -0.00090 2.12796 A29 2.24651 -0.00006 0.00000 0.00016 0.00016 2.24667 D1 -3.04608 -0.00020 0.00000 -0.00238 -0.00238 -3.04846 D2 -0.03274 -0.00008 0.00000 -0.00109 -0.00109 -0.03383 D3 0.49939 0.00013 0.00000 -0.00251 -0.00251 0.49688 D4 -2.77046 0.00025 0.00000 -0.00122 -0.00122 -2.77167 D5 -0.00378 0.00010 0.00000 -0.00057 -0.00057 -0.00435 D6 3.00177 0.00020 0.00000 0.00230 0.00230 3.00407 D7 -3.02076 -0.00001 0.00000 -0.00186 -0.00186 -3.02262 D8 -0.01521 0.00009 0.00000 0.00101 0.00101 -0.01420 D9 0.13311 -0.00011 0.00000 -0.00164 -0.00164 0.13146 D10 -3.02807 -0.00014 0.00000 -0.00159 -0.00159 -3.02966 D11 -3.13160 0.00001 0.00000 -0.00042 -0.00042 -3.13202 D12 -0.00959 -0.00002 0.00000 -0.00037 -0.00037 -0.00996 D13 2.89494 0.00042 0.00000 0.00903 0.00903 2.90397 D14 -0.39851 0.00001 0.00000 0.00360 0.00360 -0.39491 D15 1.07706 0.00040 0.00000 0.00311 0.00311 1.08016 D16 -0.10747 0.00030 0.00000 0.00612 0.00612 -0.10135 D17 2.88226 -0.00010 0.00000 0.00069 0.00069 2.88295 D18 -1.92535 0.00028 0.00000 0.00020 0.00020 -1.92516 D19 0.03075 -0.00010 0.00000 -0.00112 -0.00112 0.02963 D20 -3.12243 -0.00006 0.00000 -0.00068 -0.00068 -3.12311 D21 3.03695 0.00002 0.00000 0.00166 0.00166 3.03860 D22 -0.11623 0.00006 0.00000 0.00209 0.00210 -0.11414 D23 -0.99561 0.00008 0.00000 0.00489 0.00490 -0.99072 D24 3.12713 0.00003 0.00000 0.00317 0.00317 3.13030 D25 1.16181 0.00003 0.00000 0.00459 0.00459 1.16640 D26 0.02037 -0.00004 0.00000 -0.00024 -0.00024 0.02013 D27 -3.12223 0.00000 0.00000 -0.00011 -0.00011 -3.12234 D28 3.14152 -0.00007 0.00000 -0.00018 -0.00018 3.14134 D29 -0.00107 -0.00003 0.00000 -0.00005 -0.00005 -0.00113 D30 -0.02097 0.00004 0.00000 0.00053 0.00053 -0.02044 D31 3.12268 0.00004 0.00000 0.00051 0.00051 3.12319 D32 3.13271 0.00000 0.00000 0.00007 0.00007 3.13278 D33 -0.00682 0.00000 0.00000 0.00005 0.00005 -0.00678 D34 -0.00505 0.00003 0.00000 0.00017 0.00017 -0.00488 D35 3.13750 -0.00001 0.00000 0.00004 0.00004 3.13755 D36 3.13456 0.00003 0.00000 0.00019 0.00019 3.13475 D37 -0.00607 -0.00001 0.00000 0.00006 0.00006 -0.00600 D38 -1.81318 -0.00002 0.00000 -0.00521 -0.00521 -1.81839 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.014059 0.001800 NO RMS Displacement 0.003333 0.001200 NO Predicted change in Energy=-5.182646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611941 -1.092474 1.083530 2 6 0 -0.596042 -0.622757 0.633774 3 6 0 -0.871017 0.806815 0.532558 4 6 0 0.074194 1.732422 0.891077 5 1 0 -1.384318 -2.607313 0.179255 6 1 0 0.850906 -2.148365 1.080366 7 6 0 -1.593637 -1.542007 0.091087 8 6 0 -2.108412 1.225667 -0.116339 9 1 0 -0.016067 2.779894 0.627964 10 6 0 -3.004882 0.326084 -0.586406 11 6 0 -2.738707 -1.092895 -0.475652 12 1 0 -2.286388 2.298619 -0.197481 13 1 0 -3.936291 0.634790 -1.055651 14 1 0 -3.490258 -1.780388 -0.864210 15 1 0 1.237099 -0.543371 1.779991 16 1 0 0.894493 1.529392 1.569941 17 8 0 1.478993 1.161195 -0.526497 18 8 0 3.243761 -0.713862 -0.179040 19 16 0 1.981291 -0.201074 -0.605750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371911 0.000000 3 C 2.471849 1.459292 0.000000 4 C 2.882057 2.462172 1.370660 0.000000 5 H 2.664114 2.183214 3.470528 4.633276 0.000000 6 H 1.082598 2.149554 3.463842 3.962275 2.453337 7 C 2.460001 1.461070 2.496806 3.760789 1.089249 8 C 3.770118 2.503319 1.458647 2.456717 3.911959 9 H 3.949326 3.451731 2.152460 1.083777 5.576329 10 C 4.228760 2.862105 2.456941 3.693433 3.437627 11 C 3.695659 2.458224 2.848447 4.214591 2.134650 12 H 4.641209 3.476017 2.182135 2.660429 5.002382 13 H 5.314693 3.948777 3.456574 4.591137 4.306831 14 H 4.592925 3.458402 3.937638 5.303412 2.491507 15 H 1.085078 2.163452 2.797006 2.705873 3.700546 16 H 2.681532 2.780261 2.171476 1.083960 4.923343 17 O 2.902239 2.972287 2.601871 2.075881 4.785215 18 O 2.943451 3.925946 4.444123 4.144347 5.013246 19 S 2.350188 2.890828 3.232221 3.100955 4.211121 6 7 8 9 10 6 H 0.000000 7 C 2.705945 0.000000 8 C 4.644757 2.822772 0.000000 9 H 5.024346 4.632040 2.710630 0.000000 10 C 4.875257 2.437288 1.354205 4.053257 0.000000 11 C 4.052225 1.354282 2.429426 4.860991 1.447970 12 H 5.590275 3.913258 1.090635 2.463198 2.135038 13 H 5.935131 3.397276 2.138360 4.775373 1.087664 14 H 4.771005 2.136957 3.391928 5.923914 2.179447 15 H 1.792938 3.444233 4.232967 3.733856 4.934591 16 H 3.710455 4.220343 3.457344 1.811132 4.615507 17 O 3.732250 4.138813 3.611352 2.487604 4.561375 18 O 3.060989 4.915202 5.693106 4.846036 6.347674 19 S 2.812952 3.881211 4.358989 3.794425 5.014000 11 12 13 14 15 11 C 0.000000 12 H 3.432832 0.000000 13 H 2.180712 2.495388 0.000000 14 H 1.090161 4.304895 2.463469 0.000000 15 H 4.604013 4.939865 6.016053 5.556070 0.000000 16 H 4.925544 3.719341 5.570505 6.008808 2.111361 17 O 4.782521 3.947162 5.466481 5.784498 2.878184 18 O 6.001797 6.297454 7.358020 6.852294 2.809548 19 S 4.805274 4.962684 5.993235 5.700779 2.522449 16 17 18 19 16 H 0.000000 17 O 2.207320 0.000000 18 O 3.689198 2.598262 0.000000 19 S 2.984841 1.454084 1.427887 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630794 -1.046735 1.104771 2 6 0 -0.585201 -0.607493 0.645901 3 6 0 -0.884655 0.814671 0.514332 4 6 0 0.044677 1.763779 0.852331 5 1 0 -1.339513 -2.614519 0.234458 6 1 0 0.887809 -2.098207 1.124019 7 6 0 -1.567078 -1.555082 0.123677 8 6 0 -2.129249 1.198305 -0.142525 9 1 0 -0.063596 2.803685 0.566944 10 6 0 -3.010329 0.273659 -0.592635 11 6 0 -2.719853 -1.137862 -0.451750 12 1 0 -2.325603 2.266072 -0.246467 13 1 0 -3.947039 0.556268 -1.067735 14 1 0 -3.459641 -1.846273 -0.825005 15 1 0 1.246677 -0.472240 1.788903 16 1 0 0.868550 1.589387 1.534818 17 8 0 1.458603 1.186492 -0.553668 18 8 0 3.255339 -0.650220 -0.167409 19 16 0 1.984136 -0.168362 -0.604121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118001 0.6907827 0.5919407 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3183509152 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000748 0.000211 0.000459 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.372757506653E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016407 0.000036434 -0.000019171 2 6 0.000046373 0.000002884 -0.000016843 3 6 -0.000018402 0.000021878 0.000021453 4 6 0.000065478 -0.000000529 -0.000041180 5 1 0.000000741 -0.000000009 -0.000000645 6 1 0.000020395 0.000028235 -0.000032190 7 6 -0.000001259 -0.000003043 -0.000004112 8 6 0.000001825 -0.000006181 0.000001601 9 1 -0.000028420 -0.000002207 -0.000007792 10 6 0.000001323 -0.000001728 -0.000000476 11 6 -0.000000279 0.000000362 0.000001189 12 1 -0.000000497 -0.000000343 -0.000000023 13 1 -0.000000183 0.000000312 0.000000498 14 1 0.000000329 0.000000012 0.000000119 15 1 0.000008333 -0.000008832 -0.000033488 16 1 -0.000017020 0.000000631 0.000006455 17 8 -0.000009298 -0.000026201 0.000052296 18 8 -0.000020992 0.000001034 0.000000758 19 16 -0.000064855 -0.000042709 0.000071551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071551 RMS 0.000023535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000337034 RMS 0.000077920 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08055 0.00372 0.00741 0.00897 0.01117 Eigenvalues --- 0.01657 0.01692 0.02196 0.02281 0.02389 Eigenvalues --- 0.02635 0.02769 0.03046 0.03254 0.04348 Eigenvalues --- 0.04963 0.06458 0.07050 0.07884 0.08477 Eigenvalues --- 0.10278 0.10723 0.10945 0.11123 0.11212 Eigenvalues --- 0.11334 0.14196 0.14848 0.15032 0.16484 Eigenvalues --- 0.20051 0.23716 0.25813 0.26252 0.26370 Eigenvalues --- 0.26653 0.27395 0.27500 0.27967 0.28060 Eigenvalues --- 0.29226 0.40556 0.41601 0.42473 0.45497 Eigenvalues --- 0.49678 0.61941 0.63727 0.66929 0.70758 Eigenvalues --- 0.86762 Eigenvectors required to have negative eigenvalues: R10 D3 D4 R18 A29 1 0.72723 -0.29470 -0.25107 -0.21633 0.16443 D14 R1 R6 R4 D17 1 0.16015 -0.15640 -0.13967 0.13664 0.13387 RFO step: Lambda0=7.736051335D-07 Lambda=-1.52903886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193865 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R2 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R3 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R4 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R5 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R6 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58989 R7 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R8 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R9 2.04839 -0.00001 0.00000 -0.00008 -0.00008 2.04830 R10 3.92285 -0.00013 0.00000 0.00378 0.00378 3.92663 R11 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R12 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R13 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R14 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R15 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R16 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69832 -0.00002 0.00000 -0.00005 -0.00005 2.69827 A1 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A2 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A3 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A4 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A5 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A6 2.05097 0.00001 0.00000 0.00005 0.00005 2.05101 A7 2.11001 -0.00020 0.00000 0.00022 0.00022 2.11023 A8 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A9 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A10 2.13146 0.00003 0.00000 -0.00041 -0.00041 2.13104 A11 2.16421 -0.00003 0.00000 0.00042 0.00042 2.16463 A12 1.67320 -0.00031 0.00000 -0.00017 -0.00017 1.67304 A13 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A14 1.72797 0.00025 0.00000 0.00247 0.00247 1.73045 A15 1.43439 0.00001 0.00000 -0.00258 -0.00257 1.43181 A16 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A17 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A18 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A19 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A20 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A21 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A22 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A23 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A24 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A25 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A26 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A27 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A28 2.12796 -0.00034 0.00000 0.00035 0.00035 2.12831 A29 2.24667 0.00001 0.00000 0.00043 0.00043 2.24710 D1 -3.04846 0.00006 0.00000 -0.00008 -0.00008 -3.04854 D2 -0.03383 0.00001 0.00000 -0.00002 -0.00002 -0.03385 D3 0.49688 0.00000 0.00000 -0.00078 -0.00078 0.49610 D4 -2.77167 -0.00005 0.00000 -0.00072 -0.00072 -2.77239 D5 -0.00435 -0.00005 0.00000 -0.00047 -0.00047 -0.00482 D6 3.00407 -0.00008 0.00000 0.00014 0.00014 3.00421 D7 -3.02262 0.00000 0.00000 -0.00053 -0.00053 -3.02315 D8 -0.01420 -0.00003 0.00000 0.00009 0.00009 -0.01412 D9 0.13146 0.00005 0.00000 -0.00035 -0.00035 0.13111 D10 -3.02966 0.00006 0.00000 -0.00024 -0.00024 -3.02990 D11 -3.13202 -0.00001 0.00000 -0.00029 -0.00029 -3.13231 D12 -0.00996 0.00001 0.00000 -0.00018 -0.00018 -0.01014 D13 2.90397 -0.00012 0.00000 0.00123 0.00123 2.90520 D14 -0.39491 -0.00003 0.00000 0.00166 0.00166 -0.39325 D15 1.08016 -0.00022 0.00000 -0.00154 -0.00154 1.07862 D16 -0.10135 -0.00007 0.00000 0.00061 0.00061 -0.10073 D17 2.88295 0.00001 0.00000 0.00104 0.00104 2.88400 D18 -1.92516 -0.00018 0.00000 -0.00216 -0.00216 -1.92732 D19 0.02963 0.00004 0.00000 0.00004 0.00004 0.02967 D20 -3.12311 0.00003 0.00000 0.00011 0.00011 -3.12300 D21 3.03860 -0.00002 0.00000 0.00066 0.00066 3.03927 D22 -0.11414 -0.00003 0.00000 0.00074 0.00074 -0.11340 D23 -0.99072 0.00003 0.00000 0.00464 0.00464 -0.98607 D24 3.13030 0.00002 0.00000 0.00454 0.00454 3.13484 D25 1.16640 0.00003 0.00000 0.00501 0.00501 1.17141 D26 0.02013 0.00002 0.00000 0.00015 0.00015 0.02028 D27 -3.12234 0.00000 0.00000 0.00004 0.00004 -3.12230 D28 3.14134 0.00003 0.00000 0.00026 0.00026 -3.14158 D29 -0.00113 0.00001 0.00000 0.00015 0.00015 -0.00098 D30 -0.02044 -0.00002 0.00000 -0.00007 -0.00007 -0.02051 D31 3.12319 -0.00001 0.00000 0.00000 0.00000 3.12319 D32 3.13278 0.00000 0.00000 -0.00015 -0.00015 3.13263 D33 -0.00678 0.00000 0.00000 -0.00008 -0.00008 -0.00686 D34 -0.00488 -0.00001 0.00000 -0.00002 -0.00002 -0.00491 D35 3.13755 0.00001 0.00000 0.00009 0.00009 3.13764 D36 3.13475 -0.00002 0.00000 -0.00009 -0.00009 3.13466 D37 -0.00600 0.00000 0.00000 0.00002 0.00002 -0.00598 D38 -1.81839 0.00002 0.00000 -0.00529 -0.00529 -1.82368 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011050 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-3.777715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612315 -1.091451 1.083593 2 6 0 -0.595690 -0.622075 0.633698 3 6 0 -0.871186 0.807497 0.532616 4 6 0 0.073128 1.733520 0.891846 5 1 0 -1.382970 -2.606918 0.178625 6 1 0 0.851735 -2.147235 1.080448 7 6 0 -1.592856 -1.541691 0.090774 8 6 0 -2.108804 1.225806 -0.116361 9 1 0 -0.018536 2.781089 0.629586 10 6 0 -3.004866 0.325898 -0.586491 11 6 0 -2.738110 -1.093015 -0.475882 12 1 0 -2.287201 2.298690 -0.197540 13 1 0 -3.936388 0.634248 -1.055764 14 1 0 -3.489351 -1.780767 -0.864585 15 1 0 1.237580 -0.542018 1.779708 16 1 0 0.894071 1.530906 1.569985 17 8 0 1.481581 1.160481 -0.524302 18 8 0 3.242048 -0.719710 -0.181989 19 16 0 1.980159 -0.202883 -0.605449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371858 0.000000 3 C 2.471913 1.459381 0.000000 4 C 2.882352 2.462272 1.370508 0.000000 5 H 2.663976 2.183232 3.470657 4.633390 0.000000 6 H 1.082595 2.149590 3.463960 3.962582 2.453263 7 C 2.459915 1.461095 2.496941 3.760881 1.089256 8 C 3.770154 2.503351 1.458716 2.456641 3.911984 9 H 3.949768 3.451760 2.152087 1.083782 5.576348 10 C 4.228719 2.862105 2.457016 3.693363 3.437639 11 C 3.695580 2.458234 2.848582 4.214622 2.134639 12 H 4.641288 3.476066 2.182174 2.660325 5.002412 13 H 5.314658 3.948784 3.456650 4.591057 4.306834 14 H 4.592844 3.458424 3.937775 5.303444 2.491516 15 H 1.085085 2.163475 2.797020 2.705978 3.700616 16 H 2.681925 2.780530 2.171540 1.083915 4.923655 17 O 2.900371 2.972124 2.603303 2.077881 4.784669 18 O 2.942004 3.924679 4.445415 4.148917 5.008232 19 S 2.348066 2.888979 3.232062 3.102952 4.207706 6 7 8 9 10 6 H 0.000000 7 C 2.705949 0.000000 8 C 4.644841 2.822791 0.000000 9 H 5.024841 4.631978 2.710085 0.000000 10 C 4.875289 2.437284 1.354172 4.052773 0.000000 11 C 4.052225 1.354259 2.429447 4.860743 1.448002 12 H 5.590386 3.913281 1.090640 2.462455 2.135002 13 H 5.935164 3.397264 2.138336 4.774818 1.087672 14 H 4.771004 2.136952 3.391936 5.923650 2.179472 15 H 1.792921 3.444301 4.233032 3.734119 4.934625 16 H 3.710817 4.220630 3.457471 1.811121 4.615641 17 O 3.730002 4.139108 3.614077 2.491621 4.563837 18 O 3.056988 4.911857 5.693940 4.852386 6.346720 19 S 2.809999 3.878604 4.358896 3.797918 5.013027 11 12 13 14 15 11 C 0.000000 12 H 3.432850 0.000000 13 H 2.180727 2.495343 0.000000 14 H 1.090163 4.304891 2.463471 0.000000 15 H 4.604063 4.939960 6.016099 5.556137 0.000000 16 H 4.925776 3.719425 5.570627 6.009051 2.111633 17 O 4.783971 3.950444 5.469348 5.785922 2.875152 18 O 5.999001 6.299490 7.357080 6.848613 2.810289 19 S 4.803247 4.963327 5.992420 5.698456 2.520994 16 17 18 19 16 H 0.000000 17 O 2.206449 0.000000 18 O 3.694277 2.598372 0.000000 19 S 2.986322 1.453934 1.427863 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632100 -1.042830 1.106428 2 6 0 -0.584274 -0.605746 0.646659 3 6 0 -0.885549 0.815934 0.513053 4 6 0 0.041973 1.766824 0.850403 5 1 0 -1.335698 -2.614367 0.237628 6 1 0 0.890536 -2.093918 1.127300 7 6 0 -1.564793 -1.555391 0.125548 8 6 0 -2.130652 1.196880 -0.144558 9 1 0 -0.068639 2.806289 0.564290 10 6 0 -3.010424 0.270425 -0.593408 11 6 0 -2.718078 -1.140540 -0.450516 12 1 0 -2.328400 2.264231 -0.250163 13 1 0 -3.947458 0.551095 -1.069036 14 1 0 -3.456865 -1.850452 -0.822906 15 1 0 1.247492 -0.466411 1.789394 16 1 0 0.866581 1.594632 1.532491 17 8 0 1.460242 1.187010 -0.553134 18 8 0 3.254429 -0.652786 -0.168971 19 16 0 1.983329 -0.168639 -0.603363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108427 0.6910165 0.5920046 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3186686120 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000756 0.000015 -0.000240 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.372753989217E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001167 -0.000013827 0.000007009 2 6 -0.000015921 0.000001737 -0.000012418 3 6 -0.000016509 -0.000010572 0.000036804 4 6 -0.000011332 0.000016536 0.000031890 5 1 -0.000002522 -0.000000281 0.000005241 6 1 -0.000005843 -0.000012660 0.000003569 7 6 0.000002391 0.000001149 0.000001137 8 6 0.000000540 0.000001708 -0.000005697 9 1 0.000032774 -0.000004053 -0.000035041 10 6 0.000000082 0.000000699 -0.000001054 11 6 0.000001265 -0.000000034 -0.000004792 12 1 -0.000001303 0.000000154 0.000003891 13 1 -0.000000637 -0.000000332 0.000000735 14 1 -0.000000539 0.000000130 0.000000579 15 1 -0.000010164 -0.000000396 0.000024761 16 1 -0.000011057 -0.000008779 0.000012017 17 8 -0.000024375 0.000007303 -0.000026424 18 8 0.000005187 -0.000003637 0.000015305 19 16 0.000056796 0.000025155 -0.000057512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057512 RMS 0.000016913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000185464 RMS 0.000038522 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08909 0.00603 0.00755 0.00895 0.01117 Eigenvalues --- 0.01639 0.01938 0.02255 0.02277 0.02427 Eigenvalues --- 0.02558 0.02781 0.03044 0.03264 0.04344 Eigenvalues --- 0.04962 0.06458 0.07056 0.07900 0.08480 Eigenvalues --- 0.10280 0.10724 0.10945 0.11128 0.11212 Eigenvalues --- 0.11352 0.14196 0.14848 0.15033 0.16484 Eigenvalues --- 0.20059 0.23858 0.25836 0.26252 0.26374 Eigenvalues --- 0.26664 0.27399 0.27501 0.27969 0.28061 Eigenvalues --- 0.29313 0.40560 0.41602 0.42511 0.45500 Eigenvalues --- 0.49689 0.62018 0.63727 0.66931 0.70766 Eigenvalues --- 0.87046 Eigenvectors required to have negative eigenvalues: R10 D3 D4 R18 D14 1 0.73697 -0.28089 -0.23726 -0.21461 0.17221 A29 R1 R6 D17 R4 1 0.15925 -0.15478 -0.13892 0.13883 0.13583 RFO step: Lambda0=1.415177698D-07 Lambda=-6.39779020D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101736 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R2 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R3 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R4 2.75783 0.00003 0.00000 0.00000 0.00000 2.75783 R5 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 R6 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R7 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R8 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R9 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R10 3.92663 0.00006 0.00000 -0.00089 -0.00089 3.92573 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R13 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A2 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A3 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A4 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A5 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A6 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A7 2.11023 0.00009 0.00000 -0.00008 -0.00008 2.11015 A8 2.06223 -0.00002 0.00000 0.00003 0.00003 2.06225 A9 2.10301 -0.00007 0.00000 -0.00002 -0.00002 2.10299 A10 2.13104 -0.00001 0.00000 0.00017 0.00017 2.13121 A11 2.16463 0.00000 0.00000 -0.00025 -0.00025 2.16438 A12 1.67304 0.00015 0.00000 -0.00002 -0.00002 1.67302 A13 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A14 1.73045 -0.00014 0.00000 -0.00153 -0.00153 1.72891 A15 1.43181 0.00000 0.00000 0.00120 0.00120 1.43301 A16 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A17 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A18 2.11846 -0.00001 0.00000 -0.00001 -0.00001 2.11845 A19 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A20 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A21 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A22 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A23 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A24 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.12831 0.00019 0.00000 -0.00005 -0.00005 2.12826 A29 2.24710 -0.00001 0.00000 -0.00018 -0.00018 2.24692 D1 -3.04854 -0.00002 0.00000 0.00026 0.00026 -3.04828 D2 -0.03385 0.00000 0.00000 0.00024 0.00024 -0.03361 D3 0.49610 0.00001 0.00000 0.00033 0.00033 0.49643 D4 -2.77239 0.00003 0.00000 0.00030 0.00030 -2.77209 D5 -0.00482 0.00003 0.00000 0.00060 0.00060 -0.00422 D6 3.00421 0.00003 0.00000 -0.00003 -0.00003 3.00418 D7 -3.02315 0.00001 0.00000 0.00063 0.00063 -3.02252 D8 -0.01412 0.00001 0.00000 0.00000 0.00000 -0.01412 D9 0.13111 -0.00002 0.00000 0.00025 0.00025 0.13136 D10 -3.02990 -0.00002 0.00000 0.00014 0.00014 -3.02976 D11 -3.13231 0.00001 0.00000 0.00023 0.00023 -3.13208 D12 -0.01014 0.00000 0.00000 0.00012 0.00012 -0.01002 D13 2.90520 0.00002 0.00000 -0.00152 -0.00152 2.90368 D14 -0.39325 -0.00001 0.00000 -0.00113 -0.00113 -0.39438 D15 1.07862 0.00010 0.00000 0.00030 0.00030 1.07892 D16 -0.10073 0.00002 0.00000 -0.00087 -0.00087 -0.10161 D17 2.88400 -0.00001 0.00000 -0.00048 -0.00048 2.88352 D18 -1.92732 0.00009 0.00000 0.00095 0.00095 -1.92637 D19 0.02967 -0.00002 0.00000 -0.00009 -0.00009 0.02958 D20 -3.12300 -0.00001 0.00000 -0.00018 -0.00018 -3.12318 D21 3.03927 0.00000 0.00000 -0.00073 -0.00073 3.03854 D22 -0.11340 0.00000 0.00000 -0.00082 -0.00082 -0.11422 D23 -0.98607 -0.00002 0.00000 -0.00255 -0.00255 -0.98862 D24 3.13484 -0.00001 0.00000 -0.00236 -0.00236 3.13248 D25 1.17141 -0.00003 0.00000 -0.00276 -0.00276 1.16865 D26 0.02028 -0.00001 0.00000 -0.00015 -0.00015 0.02013 D27 -3.12230 0.00000 0.00000 -0.00003 -0.00003 -3.12233 D28 -3.14158 -0.00002 0.00000 -0.00026 -0.00026 3.14134 D29 -0.00098 -0.00001 0.00000 -0.00015 -0.00015 -0.00113 D30 -0.02051 0.00001 0.00000 0.00007 0.00007 -0.02044 D31 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12318 D32 3.13263 0.00000 0.00000 0.00017 0.00017 3.13280 D33 -0.00686 0.00000 0.00000 0.00009 0.00009 -0.00677 D34 -0.00491 0.00001 0.00000 0.00005 0.00005 -0.00486 D35 3.13764 0.00000 0.00000 -0.00006 -0.00006 3.13758 D36 3.13466 0.00001 0.00000 0.00013 0.00013 3.13479 D37 -0.00598 0.00000 0.00000 0.00002 0.00002 -0.00596 D38 -1.82368 0.00003 0.00000 0.00341 0.00341 -1.82027 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005027 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-2.491312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612137 -1.091907 1.083521 2 6 0 -0.595836 -0.622313 0.633769 3 6 0 -0.871224 0.807287 0.532831 4 6 0 0.073535 1.733148 0.891437 5 1 0 -1.383456 -2.607022 0.178725 6 1 0 0.851460 -2.147711 1.080002 7 6 0 -1.593138 -1.541763 0.090793 8 6 0 -2.108823 1.225789 -0.116042 9 1 0 -0.017257 2.780528 0.628128 10 6 0 -3.004956 0.326025 -0.586319 11 6 0 -2.738315 -1.092921 -0.475886 12 1 0 -2.287182 2.298700 -0.196940 13 1 0 -3.936471 0.634512 -1.055510 14 1 0 -3.489626 -1.780561 -0.864648 15 1 0 1.237363 -0.542747 1.779874 16 1 0 0.894229 1.530402 1.569838 17 8 0 1.480340 1.160343 -0.525749 18 8 0 3.242936 -0.717050 -0.179757 19 16 0 1.980943 -0.202367 -0.605552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371857 0.000000 3 C 2.471954 1.459378 0.000000 4 C 2.882347 2.462244 1.370542 0.000000 5 H 2.663948 2.183227 3.470631 4.633342 0.000000 6 H 1.082595 2.149564 3.463965 3.962549 2.453184 7 C 2.459902 1.461103 2.496917 3.760834 1.089255 8 C 3.770184 2.503364 1.458709 2.456647 3.911967 9 H 3.949591 3.451682 2.152213 1.083780 5.576213 10 C 4.228742 2.862136 2.457015 3.693354 3.437633 11 C 3.695576 2.458257 2.848567 4.214587 2.134634 12 H 4.641319 3.476068 2.182158 2.660339 5.002395 13 H 5.314679 3.948812 3.456648 4.591052 4.306828 14 H 4.592828 3.458441 3.937758 5.303405 2.491509 15 H 1.085077 2.163447 2.797114 2.706199 3.700487 16 H 2.681899 2.780414 2.171429 1.083915 4.923548 17 O 2.901061 2.972011 2.602901 2.077407 4.784417 18 O 2.942362 3.925172 4.444964 4.146810 5.010390 19 S 2.349016 2.889993 3.232673 3.102483 4.209113 6 7 8 9 10 6 H 0.000000 7 C 2.705876 0.000000 8 C 4.644814 2.822774 0.000000 9 H 5.024579 4.631881 2.710286 0.000000 10 C 4.875237 2.437282 1.354175 4.052877 0.000000 11 C 4.052142 1.354259 2.429437 4.860721 1.447999 12 H 5.590369 3.913265 1.090639 2.462815 2.135008 13 H 5.935104 3.397263 2.138342 4.774962 1.087670 14 H 4.770900 2.136951 3.391927 5.923619 2.179467 15 H 1.792945 3.444236 4.233105 3.734266 4.934663 16 H 3.710834 4.220517 3.457355 1.811198 4.615537 17 O 3.730569 4.138571 3.613064 2.489825 4.562634 18 O 3.058259 4.913346 5.693857 4.849184 6.347397 19 S 2.810905 3.879810 4.359522 3.796371 5.013856 11 12 13 14 15 11 C 0.000000 12 H 3.432844 0.000000 13 H 2.180726 2.495359 0.000000 14 H 1.090162 4.304889 2.463469 0.000000 15 H 4.604038 4.940044 6.016137 5.556087 0.000000 16 H 4.925667 3.719296 5.570524 6.008942 2.111825 17 O 4.782963 3.949455 5.467996 5.784836 2.876708 18 O 6.000362 6.298988 7.357823 6.850367 2.809424 19 S 4.804300 4.963788 5.993214 5.699557 2.521711 16 17 18 19 16 H 0.000000 17 O 2.207250 0.000000 18 O 3.691686 2.598280 0.000000 19 S 2.985926 1.453943 1.427875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631612 -1.044426 1.105592 2 6 0 -0.584630 -0.606442 0.646332 3 6 0 -0.885359 0.815452 0.513803 4 6 0 0.042935 1.765664 0.851077 5 1 0 -1.337058 -2.614436 0.236092 6 1 0 0.889621 -2.095639 1.125398 7 6 0 -1.565626 -1.555281 0.124627 8 6 0 -2.130374 1.197407 -0.143373 9 1 0 -0.066495 2.805150 0.564594 10 6 0 -3.010544 0.271657 -0.592903 11 6 0 -2.718747 -1.139530 -0.451114 12 1 0 -2.327757 2.264921 -0.247997 13 1 0 -3.947520 0.553067 -1.068203 14 1 0 -3.457857 -1.848861 -0.823967 15 1 0 1.247201 -0.468909 1.789128 16 1 0 0.867292 1.592645 1.533258 17 8 0 1.459267 1.186486 -0.553978 18 8 0 3.254983 -0.651204 -0.167513 19 16 0 1.983936 -0.168575 -0.603789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113755 0.6908589 0.5919454 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166208252 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000291 -0.000003 0.000069 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.372778324555E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006709 0.000003437 -0.000001099 2 6 -0.000003784 0.000003013 -0.000003195 3 6 -0.000009631 -0.000009461 -0.000000212 4 6 0.000018513 0.000000790 -0.000014494 5 1 0.000000016 0.000000046 -0.000000125 6 1 0.000000302 0.000001080 -0.000000851 7 6 0.000001844 0.000000281 0.000001135 8 6 0.000003063 0.000000837 0.000002818 9 1 -0.000002590 0.000001739 0.000002892 10 6 -0.000000754 -0.000002900 -0.000000665 11 6 -0.000001390 0.000002026 -0.000000580 12 1 -0.000000090 -0.000000066 0.000000037 13 1 0.000000079 0.000000006 0.000000005 14 1 0.000000051 0.000000005 -0.000000015 15 1 -0.000000466 -0.000000806 -0.000001062 16 1 -0.000001396 -0.000000230 0.000003433 17 8 -0.000007935 0.000012752 0.000007229 18 8 -0.000000617 -0.000000141 0.000000616 19 16 -0.000001923 -0.000012409 0.000004134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018513 RMS 0.000004876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024470 RMS 0.000005084 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08558 0.00546 0.00737 0.00885 0.01114 Eigenvalues --- 0.01656 0.01877 0.02241 0.02280 0.02431 Eigenvalues --- 0.02586 0.02776 0.03045 0.03252 0.04324 Eigenvalues --- 0.04962 0.06452 0.07045 0.07896 0.08482 Eigenvalues --- 0.10282 0.10724 0.10945 0.11135 0.11213 Eigenvalues --- 0.11419 0.14196 0.14848 0.15033 0.16484 Eigenvalues --- 0.20069 0.23872 0.25838 0.26252 0.26373 Eigenvalues --- 0.26663 0.27399 0.27500 0.27972 0.28061 Eigenvalues --- 0.29296 0.40560 0.41604 0.42515 0.45499 Eigenvalues --- 0.49702 0.62054 0.63727 0.66936 0.70770 Eigenvalues --- 0.87265 Eigenvectors required to have negative eigenvalues: R10 D3 D4 R18 A29 1 0.72567 -0.28820 -0.24508 -0.21508 0.16535 D14 R1 R6 R4 D17 1 0.16396 -0.15480 -0.13798 0.13503 0.13094 RFO step: Lambda0=8.635655371D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008316 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59241 R2 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R3 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R4 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R5 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R6 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R7 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R8 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R9 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R10 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R13 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A2 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A3 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A4 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A5 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A10 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A11 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A12 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A13 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A14 1.72891 0.00001 0.00000 0.00007 0.00007 1.72899 A15 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A17 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A18 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A20 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A21 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A22 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A23 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 A29 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 D1 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D2 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03358 D3 0.49643 0.00000 0.00000 -0.00016 -0.00016 0.49627 D4 -2.77209 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D5 -0.00422 0.00000 0.00000 0.00005 0.00005 -0.00417 D6 3.00418 0.00000 0.00000 0.00006 0.00006 3.00424 D7 -3.02252 0.00000 0.00000 0.00001 0.00001 -3.02250 D8 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D9 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13131 D10 -3.02976 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D11 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D12 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01003 D13 2.90368 0.00000 0.00000 0.00007 0.00007 2.90376 D14 -0.39438 0.00000 0.00000 0.00004 0.00004 -0.39433 D15 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D16 -0.10161 0.00000 0.00000 0.00006 0.00006 -0.10155 D17 2.88352 0.00000 0.00000 0.00003 0.00003 2.88355 D18 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D19 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02955 D20 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D21 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D22 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11422 D23 -0.98862 0.00000 0.00000 0.00022 0.00022 -0.98840 D24 3.13248 0.00000 0.00000 0.00020 0.00020 3.13267 D25 1.16865 0.00000 0.00000 0.00022 0.00022 1.16886 D26 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D27 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D28 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D29 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D30 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02044 D31 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D32 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D33 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D34 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D35 3.13758 0.00000 0.00000 0.00001 0.00001 3.13758 D36 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D37 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D38 -1.82027 0.00000 0.00000 -0.00020 -0.00020 -1.82047 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy= 1.373551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0826 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0839 -DE/DX = 0.0 ! ! R10 R(4,17) 2.0774 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(17,19) 1.4539 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.8316 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.992 -DE/DX = 0.0 ! ! A3 A(6,1,15) 111.61 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6114 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4943 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9028 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.1584 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4922 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.1093 -DE/DX = 0.0 ! ! A11 A(3,4,16) 124.0099 -DE/DX = 0.0 ! ! A12 A(3,4,17) 95.857 -DE/DX = 0.0 ! ! A13 A(9,4,16) 113.3444 -DE/DX = 0.0 ! ! A14 A(9,4,17) 99.0595 -DE/DX = 0.0 ! ! A15 A(16,4,17) 82.1056 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.0024 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6094 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3785 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6885 -DE/DX = 0.0 ! ! A20 A(3,8,12) 116.9992 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.1829 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.8776 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.9394 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.8243 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.5295 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.6461 -DE/DX = 0.0 ! ! A28 A(4,17,19) 121.9403 -DE/DX = 0.0 ! ! A29 A(17,19,18) 128.7391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.6536 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.9259 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 28.4433 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -158.8289 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2417 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 172.1266 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -173.1774 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.8091 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 7.5266 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.5926 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.4549 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.574 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 166.3688 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -22.5962 -DE/DX = 0.0 ! ! D15 D(2,3,4,17) 61.8177 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) -5.8217 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) 165.2134 -DE/DX = 0.0 ! ! D18 D(8,3,4,17) -110.3728 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.6947 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.945 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.0955 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -6.5442 -DE/DX = 0.0 ! ! D23 D(3,4,17,19) -56.6439 -DE/DX = 0.0 ! ! D24 D(9,4,17,19) 179.4777 -DE/DX = 0.0 ! ! D25 D(16,4,17,19) 66.9585 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) 1.1536 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) -178.8966 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.9856 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.0645 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) -1.1711 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) 178.9449 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.496 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.388 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.2783 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.77 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.6102 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3415 -DE/DX = 0.0 ! ! D38 D(4,17,19,18) -104.2938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612137 -1.091907 1.083521 2 6 0 -0.595836 -0.622313 0.633769 3 6 0 -0.871224 0.807287 0.532831 4 6 0 0.073535 1.733148 0.891437 5 1 0 -1.383456 -2.607022 0.178725 6 1 0 0.851460 -2.147711 1.080002 7 6 0 -1.593138 -1.541763 0.090793 8 6 0 -2.108823 1.225789 -0.116042 9 1 0 -0.017257 2.780528 0.628128 10 6 0 -3.004956 0.326025 -0.586319 11 6 0 -2.738315 -1.092921 -0.475886 12 1 0 -2.287182 2.298700 -0.196940 13 1 0 -3.936471 0.634512 -1.055510 14 1 0 -3.489626 -1.780561 -0.864648 15 1 0 1.237363 -0.542747 1.779874 16 1 0 0.894229 1.530402 1.569838 17 8 0 1.480340 1.160343 -0.525749 18 8 0 3.242936 -0.717050 -0.179757 19 16 0 1.980943 -0.202367 -0.605552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371857 0.000000 3 C 2.471954 1.459378 0.000000 4 C 2.882347 2.462244 1.370542 0.000000 5 H 2.663948 2.183227 3.470631 4.633342 0.000000 6 H 1.082595 2.149564 3.463965 3.962549 2.453184 7 C 2.459902 1.461103 2.496917 3.760834 1.089255 8 C 3.770184 2.503364 1.458709 2.456647 3.911967 9 H 3.949591 3.451682 2.152213 1.083780 5.576213 10 C 4.228742 2.862136 2.457015 3.693354 3.437633 11 C 3.695576 2.458257 2.848567 4.214587 2.134634 12 H 4.641319 3.476068 2.182158 2.660339 5.002395 13 H 5.314679 3.948812 3.456648 4.591052 4.306828 14 H 4.592828 3.458441 3.937758 5.303405 2.491509 15 H 1.085077 2.163447 2.797114 2.706199 3.700487 16 H 2.681899 2.780414 2.171429 1.083915 4.923548 17 O 2.901061 2.972011 2.602901 2.077407 4.784417 18 O 2.942362 3.925172 4.444964 4.146810 5.010390 19 S 2.349016 2.889993 3.232673 3.102483 4.209113 6 7 8 9 10 6 H 0.000000 7 C 2.705876 0.000000 8 C 4.644814 2.822774 0.000000 9 H 5.024579 4.631881 2.710286 0.000000 10 C 4.875237 2.437282 1.354175 4.052877 0.000000 11 C 4.052142 1.354259 2.429437 4.860721 1.447999 12 H 5.590369 3.913265 1.090639 2.462815 2.135008 13 H 5.935104 3.397263 2.138342 4.774962 1.087670 14 H 4.770900 2.136951 3.391927 5.923619 2.179467 15 H 1.792945 3.444236 4.233105 3.734266 4.934663 16 H 3.710834 4.220517 3.457355 1.811198 4.615537 17 O 3.730569 4.138571 3.613064 2.489825 4.562634 18 O 3.058259 4.913346 5.693857 4.849184 6.347397 19 S 2.810905 3.879810 4.359522 3.796371 5.013856 11 12 13 14 15 11 C 0.000000 12 H 3.432844 0.000000 13 H 2.180726 2.495359 0.000000 14 H 1.090162 4.304889 2.463469 0.000000 15 H 4.604038 4.940044 6.016137 5.556087 0.000000 16 H 4.925667 3.719296 5.570524 6.008942 2.111825 17 O 4.782963 3.949455 5.467996 5.784836 2.876708 18 O 6.000362 6.298988 7.357823 6.850367 2.809424 19 S 4.804300 4.963788 5.993214 5.699557 2.521711 16 17 18 19 16 H 0.000000 17 O 2.207250 0.000000 18 O 3.691686 2.598280 0.000000 19 S 2.985926 1.453943 1.427875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631612 -1.044426 1.105592 2 6 0 -0.584630 -0.606442 0.646332 3 6 0 -0.885359 0.815452 0.513803 4 6 0 0.042935 1.765664 0.851077 5 1 0 -1.337058 -2.614436 0.236092 6 1 0 0.889621 -2.095639 1.125398 7 6 0 -1.565626 -1.555281 0.124627 8 6 0 -2.130374 1.197407 -0.143373 9 1 0 -0.066495 2.805150 0.564594 10 6 0 -3.010544 0.271657 -0.592903 11 6 0 -2.718747 -1.139530 -0.451114 12 1 0 -2.327757 2.264921 -0.247997 13 1 0 -3.947520 0.553067 -1.068203 14 1 0 -3.457857 -1.848861 -0.823967 15 1 0 1.247201 -0.468909 1.789128 16 1 0 0.867292 1.592645 1.533258 17 8 0 1.459267 1.186486 -0.553978 18 8 0 3.254983 -0.651204 -0.167513 19 16 0 1.983936 -0.168575 -0.603789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113755 0.6908589 0.5919454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.09249 0.17710 -0.02935 -0.29949 -0.30796 2 1PX 0.01508 -0.09345 0.01913 0.07318 0.10423 3 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 4 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 5 2 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31984 6 1PX 0.02935 -0.04239 0.05035 -0.15110 -0.04395 7 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 8 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00616 9 3 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27741 10 1PX 0.02075 -0.01403 0.05371 -0.17129 -0.05060 11 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 12 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 13 4 C 1S 0.03904 0.20251 0.00425 -0.35200 0.29780 14 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 15 1PY -0.02377 -0.08028 0.00041 0.08843 -0.01650 16 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 17 5 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 18 6 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 19 7 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 20 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04618 21 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01341 22 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 23 8 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 24 1PX 0.00714 0.03504 0.00819 -0.14048 0.02506 25 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 26 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 27 9 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 28 10 C 1S 0.00692 0.28449 -0.16338 0.35597 0.19456 29 1PX 0.00475 0.10053 -0.04687 0.03777 0.05233 30 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 31 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 32 11 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 33 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 34 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 35 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 36 12 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 39 15 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 40 16 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 41 17 O 1S 0.40302 0.17223 0.59209 0.15136 0.03339 42 1PX 0.10522 -0.01917 0.04834 0.06495 -0.01665 43 1PY -0.21446 -0.04575 -0.17578 -0.05217 0.01446 44 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 45 18 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04954 46 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 47 1PY 0.11708 -0.02569 -0.02514 0.01212 0.00986 48 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 49 19 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 50 1PX 0.15321 -0.15557 -0.28717 0.00746 0.03910 51 1PY 0.12469 0.09535 0.32011 0.08976 0.01915 52 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 53 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 54 1D+1 0.02966 -0.01633 -0.02717 0.00320 0.00484 55 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 56 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 57 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 2 1PX 0.03949 0.09165 -0.07831 0.16433 -0.11442 3 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 4 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 5 2 C 1S -0.15308 -0.16655 0.20026 -0.16262 0.13015 6 1PX -0.14889 0.23834 -0.02314 0.05170 -0.10686 7 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 8 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07645 9 3 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 10 1PX 0.14444 0.18321 0.10338 -0.08941 0.12488 11 1PY 0.13546 0.11249 -0.28260 0.08297 -0.06004 12 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 13 4 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 14 1PX -0.01653 0.09878 -0.03095 -0.14314 0.11432 15 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 16 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 17 5 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 18 6 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 19 7 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 20 1PX -0.17807 -0.11895 -0.02564 -0.16423 0.19338 21 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 22 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09388 23 8 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10915 24 1PX 0.14320 -0.15736 0.06829 0.15535 -0.19428 25 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 26 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 27 9 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 28 10 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 29 1PX -0.03509 -0.12680 -0.06213 0.05787 -0.07494 30 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 31 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 32 11 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 33 1PX 0.08556 -0.18384 -0.14761 -0.00134 0.05211 34 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 35 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 37 13 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 39 15 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 40 16 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 41 17 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 42 1PX -0.03125 -0.04679 0.00922 0.08625 0.05600 43 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16210 44 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 45 18 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 46 1PX 0.00663 -0.01564 0.00520 -0.19167 -0.15647 47 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 48 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 49 19 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 50 1PX 0.04398 -0.04526 0.00498 -0.07479 -0.00701 51 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 52 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 53 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 54 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 56 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 57 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.07090 -0.06153 0.02578 0.06327 -0.01150 2 1PX 0.25878 0.06940 0.28163 -0.06731 0.09027 3 1PY -0.00765 0.30592 -0.17538 0.00296 -0.04046 4 1PZ 0.12398 0.06832 0.11833 0.26250 0.15587 5 2 C 1S -0.10299 -0.02736 -0.21074 -0.00371 0.03514 6 1PX -0.15024 0.07587 -0.14925 -0.06067 -0.17248 7 1PY 0.07303 0.27014 0.03601 0.01852 0.08694 8 1PZ -0.06406 0.05656 -0.06072 0.23564 0.05458 9 3 C 1S -0.09592 -0.01551 0.21243 0.01720 0.06751 10 1PX -0.11852 0.18830 0.11581 -0.07691 -0.14036 11 1PY -0.14140 -0.20251 0.13188 0.00400 -0.14859 12 1PZ -0.05577 0.10834 0.04904 0.23941 0.02314 13 4 C 1S 0.05903 -0.05715 -0.02328 0.05254 -0.03551 14 1PX 0.23428 0.18034 -0.20859 -0.08213 0.13003 15 1PY 0.11900 -0.26779 -0.27718 0.01641 0.03434 16 1PZ 0.09851 0.13156 -0.08000 0.24779 0.06104 17 5 H 1S -0.17876 0.11330 0.24417 0.01022 0.07233 18 6 H 1S 0.07758 -0.20234 0.17716 0.01971 0.04168 19 7 C 1S -0.00753 0.07970 0.17719 0.00424 0.00149 20 1PX -0.12527 -0.20478 0.06593 -0.09694 0.06563 21 1PY 0.25011 -0.18299 -0.20865 -0.02375 -0.07554 22 1PZ -0.05739 -0.09876 0.03371 0.08259 0.11039 23 8 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 24 1PX -0.00478 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0.47028 44 1PZ 0.11509 0.14721 -0.01703 -0.27904 0.06449 45 18 O 1S -0.03601 0.03205 0.02087 0.06371 -0.31547 46 1PX -0.04660 0.01051 0.00252 0.27862 -0.38453 47 1PY -0.00607 -0.00707 -0.03695 0.20122 0.17805 48 1PZ 0.05933 0.09076 0.04090 -0.17356 -0.19016 49 19 S 1S -0.00361 -0.03349 -0.02013 -0.07740 -0.01229 50 1PX -0.01563 -0.05018 -0.02916 0.20604 0.31405 51 1PY -0.03578 0.00324 -0.01831 0.30814 -0.12387 52 1PZ 0.10652 0.12519 0.02459 -0.27352 0.02473 53 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 54 1D+1 -0.00109 -0.00387 0.00299 -0.01029 0.02040 55 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 56 1D+2 0.00130 0.00340 -0.00630 -0.03317 0.04815 57 1D-2 0.00734 -0.00049 -0.00743 0.03785 0.02842 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.04932 0.01752 0.00553 0.03640 -0.03574 2 1PX 0.14356 0.15051 -0.23126 0.02179 -0.04186 3 1PY 0.00272 0.00557 0.08247 0.42861 0.35502 4 1PZ 0.06606 0.12166 -0.08420 0.12045 0.14601 5 2 C 1S 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-0.03084 0.28040 -0.05409 -0.05893 45 18 O 1S 0.08898 -0.02425 -0.14031 -0.00532 0.01100 46 1PX 0.13374 -0.03733 -0.13288 -0.00410 -0.10335 47 1PY 0.13576 0.01142 0.36543 0.06517 -0.26208 48 1PZ 0.40533 0.00893 0.15474 0.07319 -0.04534 49 19 S 1S -0.08459 -0.01279 -0.09969 -0.00941 0.04065 50 1PX -0.06175 0.02729 0.21434 0.00941 -0.10211 51 1PY 0.22064 -0.00729 0.14118 0.03339 -0.15837 52 1PZ 0.34473 0.01222 0.26333 0.04900 -0.03997 53 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 54 1D+1 0.00739 0.00589 0.02287 0.00838 -0.00145 55 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 56 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 57 1D-2 0.03917 0.00125 0.06340 0.01592 -0.05733 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S -0.02394 -0.05174 -0.01366 -0.02078 0.00823 2 1PX -0.10967 0.19439 0.05715 0.05885 -0.03009 3 1PY -0.16204 0.06815 0.04886 -0.19295 0.01680 4 1PZ -0.03715 0.22959 -0.06882 -0.07029 -0.02706 5 2 C 1S 0.03790 0.05385 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0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.801844 Mulliken charges: 1 1 C -0.543476 2 C 0.204524 3 C -0.142571 4 C -0.089121 5 H 0.160587 6 H 0.176693 7 C -0.259802 8 C -0.069768 9 H 0.147765 10 C -0.221148 11 C -0.055095 12 H 0.143321 13 H 0.154487 14 H 0.141272 15 H 0.178585 16 H 0.147592 17 O -0.638809 18 O -0.633191 19 S 1.198156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188198 2 C 0.204524 3 C -0.142571 4 C 0.206236 7 C -0.099215 8 C 0.073553 10 C -0.066661 11 C 0.086177 17 O -0.638809 18 O -0.633191 19 S 1.198156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166208252D+02 E-N=-6.031500344012D+02 KE=-3.430472280938D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903632 2 O -1.101676 -1.079850 3 O -1.080559 -0.893059 4 O -1.018450 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679373 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420817 16 O -0.540172 -0.425705 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469507 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332512 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366192 28 O -0.343875 -0.288718 29 O -0.312834 -0.335542 30 V -0.038824 -0.289049 31 V -0.013120 -0.178003 32 V 0.022820 -0.163636 33 V 0.030635 -0.238909 34 V 0.040734 -0.195651 35 V 0.088662 -0.205858 36 V 0.100917 -0.068902 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216216 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255880 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279214 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299854 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472280938D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|ZZY15|22-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.6121368235,- 1.0919067065,1.083521336|C,-0.5958357935,-0.6223131419,0.6337693562|C, -0.8712241809,0.8072872784,0.5328313713|C,0.073535307,1.7331480007,0.8 914371017|H,-1.3834557843,-2.6070222517,0.1787249599|H,0.8514595847,-2 .1477113387,1.0800022006|C,-1.5931380907,-1.5417628791,0.0907934516|C, -2.1088228696,1.22578909,-0.1160421822|H,-0.0172567838,2.7805276478,0. 6281278466|C,-3.004955819,0.326025241,-0.5863192546|C,-2.7383154127,-1 .0929207734,-0.4758864618|H,-2.2871824218,2.2986996044,-0.1969398956|H ,-3.9364710373,0.6345123433,-1.0555103003|H,-3.4896261872,-1.780561058 5,-0.8646482006|H,1.2373626692,-0.5427468926,1.7798743335|H,0.89422935 77,1.5304022295,1.56983765|O,1.4803398582,1.1603427404,-0.525748849|O, 3.242936275,-0.7170497331,-0.1797574999|S,1.9809425055,-0.2023674,-0.6 055519635||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.119 e-009|RMSF=4.876e-006|Dipole=-1.1055385,0.2426233,-0.1449847|PG=C01 [X (C8H8O2S1)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 19:36:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6121368235,-1.0919067065,1.083521336 C,0,-0.5958357935,-0.6223131419,0.6337693562 C,0,-0.8712241809,0.8072872784,0.5328313713 C,0,0.073535307,1.7331480007,0.8914371017 H,0,-1.3834557843,-2.6070222517,0.1787249599 H,0,0.8514595847,-2.1477113387,1.0800022006 C,0,-1.5931380907,-1.5417628791,0.0907934516 C,0,-2.1088228696,1.22578909,-0.1160421822 H,0,-0.0172567838,2.7805276478,0.6281278466 C,0,-3.004955819,0.326025241,-0.5863192546 C,0,-2.7383154127,-1.0929207734,-0.4758864618 H,0,-2.2871824218,2.2986996044,-0.1969398956 H,0,-3.9364710373,0.6345123433,-1.0555103003 H,0,-3.4896261872,-1.7805610585,-0.8646482006 H,0,1.2373626692,-0.5427468926,1.7798743335 H,0,0.8942293577,1.5304022295,1.56983765 O,0,1.4803398582,1.1603427404,-0.525748849 O,0,3.242936275,-0.7170497331,-0.1797574999 S,0,1.9809425055,-0.2023674,-0.6055519635 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0826 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3705 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0838 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0839 calculate D2E/DX2 analytically ! ! R10 R(4,17) 2.0774 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.8316 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 122.992 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 111.61 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6114 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4943 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9028 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.1584 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.4922 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.1093 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 124.0099 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 95.857 calculate D2E/DX2 analytically ! ! A13 A(9,4,16) 113.3444 calculate D2E/DX2 analytically ! ! A14 A(9,4,17) 99.0595 calculate D2E/DX2 analytically ! ! A15 A(16,4,17) 82.1056 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.0024 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6094 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3785 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6885 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 116.9992 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3092 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.1829 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.8776 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.9394 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.8243 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.5295 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.6461 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 121.9403 calculate D2E/DX2 analytically ! ! A29 A(17,19,18) 128.7391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -174.6536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -1.9259 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 28.4433 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -158.8289 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.2417 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 172.1266 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -173.1774 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.8091 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 7.5266 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -173.5926 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.4549 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.574 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 166.3688 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -22.5962 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,17) 61.8177 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) -5.8217 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) 165.2134 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,17) -110.3728 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 1.6947 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.945 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 174.0955 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -6.5442 calculate D2E/DX2 analytically ! ! D23 D(3,4,17,19) -56.6439 calculate D2E/DX2 analytically ! ! D24 D(9,4,17,19) 179.4777 calculate D2E/DX2 analytically ! ! D25 D(16,4,17,19) 66.9585 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) 1.1536 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) -178.8966 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.9856 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.0645 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) -1.1711 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) 178.9449 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.496 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.388 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.2783 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.77 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.6102 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3415 calculate D2E/DX2 analytically ! ! D38 D(4,17,19,18) -104.2938 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612137 -1.091907 1.083521 2 6 0 -0.595836 -0.622313 0.633769 3 6 0 -0.871224 0.807287 0.532831 4 6 0 0.073535 1.733148 0.891437 5 1 0 -1.383456 -2.607022 0.178725 6 1 0 0.851460 -2.147711 1.080002 7 6 0 -1.593138 -1.541763 0.090793 8 6 0 -2.108823 1.225789 -0.116042 9 1 0 -0.017257 2.780528 0.628128 10 6 0 -3.004956 0.326025 -0.586319 11 6 0 -2.738315 -1.092921 -0.475886 12 1 0 -2.287182 2.298700 -0.196940 13 1 0 -3.936471 0.634512 -1.055510 14 1 0 -3.489626 -1.780561 -0.864648 15 1 0 1.237363 -0.542747 1.779874 16 1 0 0.894229 1.530402 1.569838 17 8 0 1.480340 1.160343 -0.525749 18 8 0 3.242936 -0.717050 -0.179757 19 16 0 1.980943 -0.202367 -0.605552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371857 0.000000 3 C 2.471954 1.459378 0.000000 4 C 2.882347 2.462244 1.370542 0.000000 5 H 2.663948 2.183227 3.470631 4.633342 0.000000 6 H 1.082595 2.149564 3.463965 3.962549 2.453184 7 C 2.459902 1.461103 2.496917 3.760834 1.089255 8 C 3.770184 2.503364 1.458709 2.456647 3.911967 9 H 3.949591 3.451682 2.152213 1.083780 5.576213 10 C 4.228742 2.862136 2.457015 3.693354 3.437633 11 C 3.695576 2.458257 2.848567 4.214587 2.134634 12 H 4.641319 3.476068 2.182158 2.660339 5.002395 13 H 5.314679 3.948812 3.456648 4.591052 4.306828 14 H 4.592828 3.458441 3.937758 5.303405 2.491509 15 H 1.085077 2.163447 2.797114 2.706199 3.700487 16 H 2.681899 2.780414 2.171429 1.083915 4.923548 17 O 2.901061 2.972011 2.602901 2.077407 4.784417 18 O 2.942362 3.925172 4.444964 4.146810 5.010390 19 S 2.349016 2.889993 3.232673 3.102483 4.209113 6 7 8 9 10 6 H 0.000000 7 C 2.705876 0.000000 8 C 4.644814 2.822774 0.000000 9 H 5.024579 4.631881 2.710286 0.000000 10 C 4.875237 2.437282 1.354175 4.052877 0.000000 11 C 4.052142 1.354259 2.429437 4.860721 1.447999 12 H 5.590369 3.913265 1.090639 2.462815 2.135008 13 H 5.935104 3.397263 2.138342 4.774962 1.087670 14 H 4.770900 2.136951 3.391927 5.923619 2.179467 15 H 1.792945 3.444236 4.233105 3.734266 4.934663 16 H 3.710834 4.220517 3.457355 1.811198 4.615537 17 O 3.730569 4.138571 3.613064 2.489825 4.562634 18 O 3.058259 4.913346 5.693857 4.849184 6.347397 19 S 2.810905 3.879810 4.359522 3.796371 5.013856 11 12 13 14 15 11 C 0.000000 12 H 3.432844 0.000000 13 H 2.180726 2.495359 0.000000 14 H 1.090162 4.304889 2.463469 0.000000 15 H 4.604038 4.940044 6.016137 5.556087 0.000000 16 H 4.925667 3.719296 5.570524 6.008942 2.111825 17 O 4.782963 3.949455 5.467996 5.784836 2.876708 18 O 6.000362 6.298988 7.357823 6.850367 2.809424 19 S 4.804300 4.963788 5.993214 5.699557 2.521711 16 17 18 19 16 H 0.000000 17 O 2.207250 0.000000 18 O 3.691686 2.598280 0.000000 19 S 2.985926 1.453943 1.427875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631612 -1.044426 1.105592 2 6 0 -0.584630 -0.606442 0.646332 3 6 0 -0.885359 0.815452 0.513803 4 6 0 0.042935 1.765664 0.851077 5 1 0 -1.337058 -2.614436 0.236092 6 1 0 0.889621 -2.095639 1.125398 7 6 0 -1.565626 -1.555281 0.124627 8 6 0 -2.130374 1.197407 -0.143373 9 1 0 -0.066495 2.805150 0.564594 10 6 0 -3.010544 0.271657 -0.592903 11 6 0 -2.718747 -1.139530 -0.451114 12 1 0 -2.327757 2.264921 -0.247997 13 1 0 -3.947520 0.553067 -1.068203 14 1 0 -3.457857 -1.848861 -0.823967 15 1 0 1.247201 -0.468909 1.789128 16 1 0 0.867292 1.592645 1.533258 17 8 0 1.459267 1.186486 -0.553978 18 8 0 3.254983 -0.651204 -0.167513 19 16 0 1.983936 -0.168575 -0.603789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113755 0.6908589 0.5919454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.193572950730 -1.973678197172 2.089266557995 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 -1.104790308900 -1.146010180419 1.221389642538 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 -1.673086196354 1.540980249209 0.970947706016 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 0.081135248333 3.336621556541 1.608301552508 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 H5 Shell 5 S 6 bf 17 - 17 -2.526672775983 -4.940567395337 0.446148881481 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 H6 Shell 6 S 6 bf 18 - 18 1.681140227428 -3.960183994364 2.126694364924 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 C7 Shell 7 SP 6 bf 19 - 22 -2.958603484198 -2.939055216502 0.235511403569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -4.025822483725 2.262771309485 -0.270935032761 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 H9 Shell 9 S 6 bf 27 - 27 -0.125657651385 5.300966146889 1.066928162661 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 -5.689103349863 0.513358261097 -1.120424853964 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 -5.137688038822 -2.153400108570 -0.852481371598 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 -4.398823657938 4.280081170257 -0.468646019775 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 -7.459731105084 1.045144858009 -2.018611828080 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 -6.534402514275 -3.493840933413 -1.557072637299 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 H15 Shell 15 S 6 bf 39 - 39 2.356868621192 -0.886108712580 3.380961837606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.638944883137 3.009662815214 2.897437229251 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 O17 Shell 17 SP 6 bf 41 - 44 2.757614120313 2.242134268443 -1.046867117524 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 O18 Shell 18 SP 6 bf 45 - 48 6.151025916200 -1.230597801316 -0.316554430606 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 S19 Shell 19 SPD 6 bf 49 - 57 3.749095478600 -0.318560733357 -1.140995076972 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166208252 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Diel_Alder\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.372778324845E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. 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= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.09249 0.17710 -0.02935 -0.29949 -0.30796 2 1PX 0.01508 -0.09345 0.01913 0.07318 0.10423 3 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 4 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 5 2 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31984 6 1PX 0.02935 -0.04239 0.05035 -0.15110 -0.04395 7 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 8 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00616 9 3 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27741 10 1PX 0.02075 -0.01403 0.05371 -0.17129 -0.05060 11 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 12 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 13 4 C 1S 0.03904 0.20251 0.00425 -0.35200 0.29780 14 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 15 1PY -0.02377 -0.08028 0.00041 0.08843 -0.01650 16 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 17 5 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 18 6 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 19 7 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 20 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04618 21 1PY 0.00878 0.11234 -0.04610 0.01501 -0.01341 22 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 23 8 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 24 1PX 0.00714 0.03504 0.00819 -0.14048 0.02506 25 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 26 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 27 9 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 28 10 C 1S 0.00692 0.28449 -0.16338 0.35597 0.19456 29 1PX 0.00475 0.10053 -0.04687 0.03777 0.05233 30 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 31 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 32 11 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 33 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 34 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 35 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 36 12 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 39 15 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 40 16 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 41 17 O 1S 0.40302 0.17223 0.59209 0.15136 0.03339 42 1PX 0.10522 -0.01917 0.04834 0.06495 -0.01665 43 1PY -0.21446 -0.04575 -0.17578 -0.05217 0.01446 44 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 45 18 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04954 46 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 47 1PY 0.11708 -0.02569 -0.02514 0.01212 0.00986 48 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 49 19 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 50 1PX 0.15321 -0.15557 -0.28717 0.00746 0.03910 51 1PY 0.12469 0.09535 0.32011 0.08976 0.01915 52 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 53 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 54 1D+1 0.02966 -0.01633 -0.02717 0.00320 0.00484 55 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 56 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 57 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 2 1PX 0.03949 0.09165 -0.07831 0.16433 -0.11442 3 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 4 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 5 2 C 1S -0.15308 -0.16655 0.20026 -0.16262 0.13015 6 1PX -0.14889 0.23834 -0.02314 0.05170 -0.10686 7 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 8 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07645 9 3 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 10 1PX 0.14444 0.18321 0.10338 -0.08941 0.12488 11 1PY 0.13546 0.11249 -0.28260 0.08297 -0.06004 12 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 13 4 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 14 1PX -0.01653 0.09878 -0.03095 -0.14314 0.11432 15 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 16 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 17 5 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 18 6 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 19 7 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 20 1PX -0.17807 -0.11895 -0.02564 -0.16423 0.19338 21 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 22 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09388 23 8 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10915 24 1PX 0.14320 -0.15736 0.06829 0.15535 -0.19428 25 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 26 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 27 9 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 28 10 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 29 1PX -0.03509 -0.12680 -0.06213 0.05787 -0.07494 30 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 31 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 32 11 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 33 1PX 0.08556 -0.18384 -0.14761 -0.00134 0.05211 34 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 35 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 37 13 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 39 15 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 40 16 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 41 17 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 42 1PX -0.03125 -0.04679 0.00922 0.08625 0.05600 43 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16210 44 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 45 18 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 46 1PX 0.00663 -0.01564 0.00520 -0.19167 -0.15647 47 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 48 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 49 19 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 50 1PX 0.04398 -0.04526 0.00498 -0.07479 -0.00701 51 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 52 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 53 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 54 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 56 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 57 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.07090 -0.06153 0.02578 0.06327 -0.01150 2 1PX 0.25878 0.06940 0.28163 -0.06731 0.09027 3 1PY -0.00765 0.30592 -0.17538 0.00296 -0.04046 4 1PZ 0.12398 0.06832 0.11833 0.26250 0.15587 5 2 C 1S -0.10299 -0.02736 -0.21074 -0.00371 0.03514 6 1PX -0.15024 0.07587 -0.14925 -0.06067 -0.17248 7 1PY 0.07303 0.27014 0.03601 0.01852 0.08694 8 1PZ -0.06406 0.05656 -0.06072 0.23564 0.05458 9 3 C 1S -0.09592 -0.01551 0.21243 0.01720 0.06751 10 1PX -0.11852 0.18830 0.11581 -0.07691 -0.14036 11 1PY -0.14140 -0.20251 0.13188 0.00400 -0.14859 12 1PZ -0.05577 0.10834 0.04904 0.23941 0.02314 13 4 C 1S 0.05903 -0.05715 -0.02328 0.05254 -0.03551 14 1PX 0.23428 0.18034 -0.20859 -0.08213 0.13003 15 1PY 0.11900 -0.26779 -0.27718 0.01641 0.03434 16 1PZ 0.09851 0.13156 -0.08000 0.24779 0.06104 17 5 H 1S -0.17876 0.11330 0.24417 0.01022 0.07233 18 6 H 1S 0.07758 -0.20234 0.17716 0.01971 0.04168 19 7 C 1S -0.00753 0.07970 0.17719 0.00424 0.00149 20 1PX -0.12527 -0.20478 0.06593 -0.09694 0.06563 21 1PY 0.25011 -0.18299 -0.20865 -0.02375 -0.07554 22 1PZ -0.05739 -0.09876 0.03371 0.08259 0.11039 23 8 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 24 1PX -0.00478 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0.47028 44 1PZ 0.11509 0.14721 -0.01703 -0.27904 0.06449 45 18 O 1S -0.03601 0.03205 0.02087 0.06371 -0.31547 46 1PX -0.04660 0.01051 0.00252 0.27862 -0.38453 47 1PY -0.00607 -0.00707 -0.03695 0.20122 0.17805 48 1PZ 0.05933 0.09076 0.04090 -0.17356 -0.19016 49 19 S 1S -0.00361 -0.03349 -0.02013 -0.07740 -0.01229 50 1PX -0.01563 -0.05018 -0.02916 0.20604 0.31405 51 1PY -0.03578 0.00324 -0.01831 0.30814 -0.12387 52 1PZ 0.10652 0.12519 0.02459 -0.27352 0.02473 53 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 54 1D+1 -0.00109 -0.00387 0.00299 -0.01029 0.02040 55 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 56 1D+2 0.00130 0.00340 -0.00630 -0.03317 0.04815 57 1D-2 0.00734 -0.00049 -0.00743 0.03785 0.02842 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.04932 0.01752 0.00553 0.03640 -0.03574 2 1PX 0.14356 0.15051 -0.23126 0.02179 -0.04186 3 1PY 0.00272 0.00557 0.08247 0.42861 0.35502 4 1PZ 0.06606 0.12166 -0.08420 0.12045 0.14601 5 2 C 1S 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-0.03084 0.28040 -0.05409 -0.05893 45 18 O 1S 0.08898 -0.02425 -0.14031 -0.00532 0.01100 46 1PX 0.13374 -0.03733 -0.13288 -0.00410 -0.10335 47 1PY 0.13576 0.01142 0.36543 0.06517 -0.26208 48 1PZ 0.40533 0.00893 0.15474 0.07319 -0.04534 49 19 S 1S -0.08459 -0.01279 -0.09969 -0.00941 0.04065 50 1PX -0.06175 0.02729 0.21434 0.00941 -0.10211 51 1PY 0.22064 -0.00729 0.14118 0.03339 -0.15837 52 1PZ 0.34473 0.01222 0.26333 0.04900 -0.03997 53 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 54 1D+1 0.00739 0.00589 0.02287 0.00838 -0.00145 55 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 56 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 57 1D-2 0.03917 0.00125 0.06340 0.01592 -0.05733 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S -0.02394 -0.05174 -0.01366 -0.02078 0.00823 2 1PX -0.10967 0.19439 0.05715 0.05885 -0.03009 3 1PY -0.16204 0.06815 0.04886 -0.19295 0.01680 4 1PZ -0.03715 0.22959 -0.06882 -0.07029 -0.02706 5 2 C 1S 0.03790 0.05385 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0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.801844 Mulliken charges: 1 1 C -0.543476 2 C 0.204524 3 C -0.142571 4 C -0.089121 5 H 0.160587 6 H 0.176693 7 C -0.259802 8 C -0.069768 9 H 0.147765 10 C -0.221148 11 C -0.055095 12 H 0.143321 13 H 0.154487 14 H 0.141272 15 H 0.178585 16 H 0.147592 17 O -0.638809 18 O -0.633191 19 S 1.198156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188198 2 C 0.204524 3 C -0.142571 4 C 0.206236 7 C -0.099215 8 C 0.073553 10 C -0.066661 11 C 0.086177 17 O -0.638809 18 O -0.633191 19 S 1.198156 APT charges: 1 1 C -0.885610 2 C 0.488963 3 C -0.430178 4 C 0.039430 5 H 0.183926 6 H 0.227718 7 C -0.407818 8 C 0.039201 9 H 0.185734 10 C -0.439012 11 C 0.118611 12 H 0.161255 13 H 0.201006 14 H 0.172897 15 H 0.186822 16 H 0.129416 17 O -0.536314 18 O -0.835924 19 S 1.399860 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.471070 2 C 0.488963 3 C -0.430178 4 C 0.354580 7 C -0.223892 8 C 0.200456 10 C -0.238006 11 C 0.291509 17 O -0.536314 18 O -0.835924 19 S 1.399860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166208252D+02 E-N=-6.031500344023D+02 KE=-3.430472280871D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903632 2 O -1.101676 -1.079850 3 O -1.080559 -0.893059 4 O -1.018450 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679373 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420817 16 O -0.540172 -0.425705 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469507 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332512 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366192 28 O -0.343875 -0.288718 29 O -0.312834 -0.335542 30 V -0.038824 -0.289049 31 V -0.013120 -0.178003 32 V 0.022820 -0.163636 33 V 0.030635 -0.238909 34 V 0.040734 -0.195651 35 V 0.088662 -0.205858 36 V 0.100917 -0.068902 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216216 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255880 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279214 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299854 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472280871D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7806 -1.4245 -0.4295 -0.1233 0.3572 0.5406 Low frequencies --- 1.3235 66.1131 96.0156 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2713700 37.4150553 41.2725839 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7806 66.1131 96.0156 Red. masses -- 7.2555 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3695 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.08 -0.27 0.02 0.07 0.13 0.04 0.07 0.15 2 6 0.00 0.02 -0.06 0.01 0.03 0.12 0.06 0.05 0.09 3 6 0.02 -0.06 -0.06 0.01 0.01 0.03 0.02 0.04 0.13 4 6 0.31 -0.10 -0.29 -0.03 0.04 0.10 0.04 0.05 0.03 5 1 0.00 0.02 0.03 0.00 -0.01 0.29 0.24 0.04 -0.21 6 1 0.14 0.06 -0.26 0.04 0.07 0.18 0.06 0.07 0.18 7 6 0.02 0.02 0.02 0.04 -0.01 0.14 0.18 0.04 -0.12 8 6 0.05 -0.01 0.01 0.10 -0.03 -0.16 -0.01 0.03 0.17 9 1 0.39 -0.14 -0.47 -0.01 0.03 0.07 0.01 0.05 0.02 10 6 0.01 -0.01 0.02 0.16 -0.06 -0.21 0.11 0.02 -0.03 11 6 -0.01 0.02 0.01 0.11 -0.05 -0.03 0.22 0.02 -0.22 12 1 0.05 -0.01 0.02 0.12 -0.04 -0.27 -0.11 0.03 0.33 13 1 0.00 0.03 0.05 0.23 -0.09 -0.38 0.11 0.00 -0.04 14 1 0.00 0.00 0.03 0.14 -0.08 -0.04 0.34 0.01 -0.43 15 1 -0.04 -0.06 0.07 0.03 0.11 0.08 0.01 0.09 0.17 16 1 -0.02 -0.04 0.14 -0.12 0.06 0.21 0.12 0.07 -0.06 17 8 -0.23 0.06 0.24 0.04 0.11 0.24 -0.18 -0.11 -0.17 18 8 -0.02 0.05 0.02 -0.12 -0.22 -0.34 -0.09 0.04 0.03 19 16 -0.12 -0.04 0.11 -0.13 0.06 0.00 -0.13 -0.10 0.00 4 5 6 A A A Frequencies -- 107.7862 158.3604 218.3087 Red. masses -- 4.9989 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9541 38.8482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 2 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 5 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 6 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 7 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 8 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 9 1 0.11 -0.09 0.17 0.04 -0.01 0.13 0.22 -0.13 -0.33 10 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 11 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 14 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 15 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 16 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 17 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 18 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 19 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 7 8 9 A A A Frequencies -- 239.2876 291.8214 304.0115 Red. masses -- 3.7029 10.5491 10.8843 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2959 42.1474 109.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 2 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 5 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 6 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 7 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 8 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 9 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 10 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 11 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 15 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 16 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 17 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 18 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 19 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 10 11 12 A A A Frequencies -- 348.0502 419.6492 436.5635 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6228 4.4569 8.3238 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 2 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 5 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 6 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 7 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 8 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 9 1 0.29 -0.14 0.30 0.36 0.04 0.22 -0.20 0.02 0.09 10 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 11 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 14 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 15 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 16 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 17 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 -0.02 -0.01 0.00 18 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 19 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 448.2751 489.4007 558.2163 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6054 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.07 -0.14 0.15 -0.09 0.15 0.00 0.09 2 6 -0.09 -0.02 0.22 -0.18 -0.02 -0.08 0.15 0.05 0.05 3 6 -0.10 -0.03 0.19 0.15 0.07 0.10 0.16 0.02 0.06 4 6 -0.03 -0.03 -0.02 0.08 0.20 0.04 0.12 0.08 0.09 5 1 0.16 0.01 -0.39 -0.03 -0.11 -0.03 -0.13 0.31 0.00 6 1 0.14 0.05 -0.26 0.03 0.20 0.05 0.13 0.00 0.11 7 6 0.02 0.02 -0.06 -0.13 -0.14 -0.06 -0.12 0.33 -0.05 8 6 0.07 -0.02 -0.14 0.18 -0.06 0.07 0.03 -0.35 0.02 9 1 0.05 -0.09 -0.29 -0.11 0.16 -0.07 0.07 0.09 0.12 10 6 -0.07 0.01 0.08 0.17 -0.08 0.11 -0.24 -0.08 -0.12 11 6 0.00 0.02 -0.02 -0.12 -0.16 -0.08 -0.25 -0.04 -0.13 12 1 0.30 -0.01 -0.52 0.11 -0.08 -0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 0.18 0.08 0.14 -0.18 0.17 -0.07 14 1 0.11 0.02 -0.24 -0.18 -0.03 -0.17 -0.10 -0.22 -0.05 15 1 0.05 -0.02 -0.01 -0.28 0.36 -0.13 0.15 -0.01 0.10 16 1 -0.07 0.08 0.05 0.15 0.41 0.00 0.14 0.10 0.08 17 8 0.04 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.01 -0.01 18 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 19 16 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 707.5669 712.6975 747.5128 Red. masses -- 1.4231 1.7249 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3508 0.7181 7.5475 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 2 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 4 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 5 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 6 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 7 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 8 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 9 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 10 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 11 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 15 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 16 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 17 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 813.7911 822.3798 855.4528 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6956 5.3849 28.6723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 2 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 5 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 6 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 7 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 8 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 9 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 10 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 11 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 14 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 15 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 19 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 22 23 24 A A A Frequencies -- 893.3386 897.8424 945.4783 Red. masses -- 4.4578 1.6002 1.5382 Frc consts -- 2.0960 0.7600 0.8101 IR Inten -- 84.3406 16.2895 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 2 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 3 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 4 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 5 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 6 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 7 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 8 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 9 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 10 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 11 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 12 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 15 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 16 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 17 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 18 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 19 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6366 962.5815 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0118 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 5 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 6 1 0.31 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 7 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 8 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 9 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 10 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 11 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 0.13 0.01 -0.27 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 14 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 15 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 16 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 17 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 18 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5412 1058.0270 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4921 19.8801 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 5 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 6 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 7 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 8 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 9 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 10 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 14 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 15 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 16 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 17 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 19 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5216 1194.4453 Red. masses -- 1.3701 11.5426 1.0587 Frc consts -- 1.0992 9.4456 0.8900 IR Inten -- 11.9934 266.7689 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 2 6 0.02 0.08 0.02 0.01 0.02 0.01 -0.01 -0.04 -0.01 3 6 -0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 0.03 -0.01 4 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 0.01 0.00 0.00 5 1 0.29 0.02 0.15 0.11 0.02 0.07 -0.24 -0.08 -0.12 6 1 0.18 0.01 0.07 0.03 0.01 0.25 -0.02 -0.01 0.00 7 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 8 6 0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 0.01 0.01 9 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 -0.03 0.00 -0.01 10 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 -0.27 -0.05 -0.14 13 1 0.13 0.53 0.07 0.05 0.21 0.02 0.14 0.63 0.08 14 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 0.36 -0.48 0.18 15 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 0.03 -0.03 0.01 16 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 0.04 0.01 17 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 18 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 19 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4444 1301.9197 1322.5802 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1097 23.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 2 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 5 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 6 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 7 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 8 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 9 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 10 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 11 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 15 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 16 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6754 1382.1715 1448.0937 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2001 14.5441 16.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 -0.05 -0.02 -0.03 2 6 0.04 0.09 0.03 0.04 0.09 0.02 0.11 0.35 0.06 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 0.25 -0.28 0.12 4 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 -0.05 0.01 -0.02 5 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 0.07 -0.02 0.04 6 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 0.22 0.09 0.10 7 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 -0.18 -0.15 -0.09 8 6 0.10 -0.06 0.05 0.05 0.02 0.03 -0.22 0.06 -0.12 9 1 0.27 0.03 0.20 0.29 0.03 0.17 0.22 0.02 0.09 10 6 0.03 0.07 0.01 -0.04 0.14 -0.02 0.07 -0.18 0.03 11 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 0.19 0.00 12 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 0.15 0.39 0.08 14 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 0.29 -0.25 0.14 15 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 -0.06 0.04 0.00 16 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 -0.02 -0.12 -0.02 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6705 1651.0551 1658.7774 Red. masses -- 8.3345 9.6258 9.8553 Frc consts -- 12.1452 15.4601 15.9770 IR Inten -- 140.3686 98.5138 18.0575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 2 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 5 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 6 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 7 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 8 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 9 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 10 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 11 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 15 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 16 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 17 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2651 2707.7580 2709.9200 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6940 34.7687 63.6614 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 2 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 5 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 6 1 0.00 -0.02 0.00 -0.02 0.08 0.00 -0.16 0.52 -0.03 7 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 10 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 13 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 15 1 0.02 -0.01 -0.01 0.07 0.06 0.07 0.49 0.40 0.53 16 1 -0.01 -0.01 0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5683 50.1989 71.8212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 6 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 7 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 8 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 9 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 10 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 11 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 15 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2226 2765.5642 2776.0002 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1344 209.5196 111.9370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 5 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 6 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 7 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 9 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 10 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 11 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 15 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 16 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.267192612.315123048.83070 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01138 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.85 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.86 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856331D-44 -44.067358 -101.468843 Total V=0 0.399832D+17 16.601878 38.227237 Vib (Bot) 0.104530D-57 -57.980759 -133.505632 Vib (Bot) 1 0.312115D+01 0.494314 1.138200 Vib (Bot) 2 0.213906D+01 0.330222 0.760365 Vib (Bot) 3 0.190105D+01 0.278994 0.642408 Vib (Bot) 4 0.127726D+01 0.106278 0.244715 Vib (Bot) 5 0.906714D+00 -0.042530 -0.097928 Vib (Bot) 6 0.819701D+00 -0.086344 -0.198815 Vib (Bot) 7 0.654657D+00 -0.183986 -0.423644 Vib (Bot) 8 0.624138D+00 -0.204719 -0.471383 Vib (Bot) 9 0.530764D+00 -0.275098 -0.633437 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397062D+00 -0.401141 -0.923662 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959500 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081840 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488064D+03 2.688477 6.190447 Vib (V=0) 1 0.366094D+01 0.563593 1.297720 Vib (V=0) 2 0.269672D+01 0.430835 0.992035 Vib (V=0) 3 0.246571D+01 0.391941 0.902478 Vib (V=0) 4 0.187164D+01 0.272221 0.626813 Vib (V=0) 5 0.153544D+01 0.186232 0.428815 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280474 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956944D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006709 0.000003437 -0.000001099 2 6 -0.000003785 0.000003013 -0.000003195 3 6 -0.000009631 -0.000009461 -0.000000211 4 6 0.000018513 0.000000790 -0.000014495 5 1 0.000000016 0.000000046 -0.000000125 6 1 0.000000303 0.000001080 -0.000000851 7 6 0.000001844 0.000000281 0.000001135 8 6 0.000003063 0.000000837 0.000002818 9 1 -0.000002590 0.000001739 0.000002892 10 6 -0.000000754 -0.000002900 -0.000000666 11 6 -0.000001390 0.000002026 -0.000000580 12 1 -0.000000090 -0.000000066 0.000000037 13 1 0.000000079 0.000000006 0.000000005 14 1 0.000000050 0.000000005 -0.000000015 15 1 -0.000000466 -0.000000806 -0.000001062 16 1 -0.000001396 -0.000000230 0.000003434 17 8 -0.000007934 0.000012752 0.000007229 18 8 -0.000000617 -0.000000141 0.000000616 19 16 -0.000001924 -0.000012409 0.000004133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018513 RMS 0.000004876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024472 RMS 0.000005084 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R10 D3 D4 D14 R18 1 0.74601 -0.32284 -0.27505 0.21020 -0.16788 D17 A29 R1 R4 R6 1 0.16630 0.15394 -0.12897 0.11371 -0.11289 Angle between quadratic step and forces= 97.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008977 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R2 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R3 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R4 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R5 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R7 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R8 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R9 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R10 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R13 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A2 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A3 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A4 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A5 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A10 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A11 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A12 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A13 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A14 1.72891 0.00001 0.00000 0.00011 0.00011 1.72903 A15 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A17 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A18 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A20 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A21 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A22 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A23 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.12826 -0.00002 0.00000 -0.00003 -0.00003 2.12823 A29 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 D1 -3.04828 0.00000 0.00000 -0.00002 -0.00002 -3.04830 D2 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D3 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49622 D4 -2.77209 0.00000 0.00000 -0.00016 -0.00016 -2.77225 D5 -0.00422 0.00000 0.00000 0.00007 0.00007 -0.00415 D6 3.00418 0.00000 0.00000 0.00009 0.00009 3.00427 D7 -3.02252 0.00000 0.00000 0.00003 0.00003 -3.02249 D8 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D9 0.13136 0.00000 0.00000 -0.00007 -0.00007 0.13130 D10 -3.02976 0.00000 0.00000 -0.00007 -0.00007 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D12 -0.01002 0.00000 0.00000 -0.00003 -0.00003 -0.01004 D13 2.90368 0.00000 0.00000 0.00012 0.00012 2.90380 D14 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D15 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07889 D16 -0.10161 0.00000 0.00000 0.00009 0.00009 -0.10151 D17 2.88352 0.00000 0.00000 0.00007 0.00007 2.88359 D18 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D19 0.02958 0.00000 0.00000 -0.00005 -0.00005 0.02953 D20 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D21 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D22 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D23 -0.98862 0.00000 0.00000 0.00017 0.00017 -0.98845 D24 3.13248 0.00000 0.00000 0.00013 0.00013 3.13261 D25 1.16865 0.00000 0.00000 0.00016 0.00016 1.16881 D26 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D27 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D28 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D29 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D30 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D31 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D32 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D33 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D34 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D35 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D36 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D37 -0.00596 0.00000 0.00000 0.00002 0.00002 -0.00595 D38 -1.82027 0.00000 0.00000 -0.00015 -0.00015 -1.82042 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy= 1.945124D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0826 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0839 -DE/DX = 0.0 ! ! R10 R(4,17) 2.0774 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(17,19) 1.4539 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.8316 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.992 -DE/DX = 0.0 ! ! A3 A(6,1,15) 111.61 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6114 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4943 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9028 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.1584 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4922 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.1093 -DE/DX = 0.0 ! ! A11 A(3,4,16) 124.0099 -DE/DX = 0.0 ! ! A12 A(3,4,17) 95.857 -DE/DX = 0.0 ! ! A13 A(9,4,16) 113.3444 -DE/DX = 0.0 ! ! A14 A(9,4,17) 99.0595 -DE/DX = 0.0 ! ! A15 A(16,4,17) 82.1056 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.0024 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6094 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3785 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6885 -DE/DX = 0.0 ! ! A20 A(3,8,12) 116.9992 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.1829 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.8776 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.9394 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.8243 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.5295 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.6461 -DE/DX = 0.0 ! ! A28 A(4,17,19) 121.9403 -DE/DX = 0.0 ! ! A29 A(17,19,18) 128.7391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.6536 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.9259 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 28.4433 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -158.8289 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2417 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 172.1266 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -173.1774 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.8091 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 7.5266 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.5926 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.4549 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.574 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 166.3688 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -22.5962 -DE/DX = 0.0 ! ! D15 D(2,3,4,17) 61.8177 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) -5.8217 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) 165.2134 -DE/DX = 0.0 ! ! D18 D(8,3,4,17) -110.3728 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.6947 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.945 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.0955 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -6.5442 -DE/DX = 0.0 ! ! D23 D(3,4,17,19) -56.6439 -DE/DX = 0.0 ! ! D24 D(9,4,17,19) 179.4777 -DE/DX = 0.0 ! ! D25 D(16,4,17,19) 66.9585 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) 1.1536 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) -178.8966 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.9856 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.0645 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) -1.1711 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) 178.9449 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.496 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.388 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.2783 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.77 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.6102 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3415 -DE/DX = 0.0 ! ! 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79,0.00001449,-0.00000002,-0.00000005,0.00000012,-0.00000030,-0.000001 08,0.00000085,-0.00000184,-0.00000028,-0.00000114,-0.00000306,-0.00000 084,-0.00000282,0.00000259,-0.00000174,-0.00000289,0.00000075,0.000002 90,0.00000067,0.00000139,-0.00000203,0.00000058,0.00000009,0.00000007, -0.00000004,-0.00000008,0.,0.,-0.00000005,0.,0.00000002,0.00000047,0.0 0000081,0.00000106,0.00000140,0.00000023,-0.00000343,0.00000793,-0.000 01275,-0.00000723,0.00000062,0.00000014,-0.00000062,0.00000192,0.00001 241,-0.00000413|||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 19:36:43 2018.