Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16432. 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 27-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-innerdi ene\ENDO-TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 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 -0.175 -0.0375 0. C 0.29201 -1.24951 -0.59852 C 1.41605 1.30889 -1.34875 H -0.92363 -0.1024 0.79201 H -0.12138 -2.19736 -0.26635 C 1.9324 0.04549 -1.94132 C 2.00306 2.50163 -1.53242 H 1.63775 3.41807 -1.09459 H 2.89548 2.64445 -2.12286 C 3.07436 -0.0354 -2.63937 H 3.72319 0.80873 -2.82489 H 3.44177 -0.95434 -3.07348 C 1.11317 -1.16809 -1.6941 H 1.33443 -2.04426 -2.3058 C 0.20425 1.17561 -0.51533 H -0.22226 2.10171 -0.12517 O -0.31165 -0.41273 -2.94345 S -1.04075 0.76919 -2.52829 O -2.3935 0.92977 -2.11346 Add virtual bond connecting atoms O17 and C13 Dist= 3.86D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4301 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3715 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0861 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3716 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4879 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.342 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.4768 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3409 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.4849 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0794 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0796 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0807 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.04 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0917 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4494 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.424 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4987 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.1363 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 120.9821 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.1641 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 118.652 calculate D2E/DX2 analytically ! ! A6 A(5,2,13) 121.5986 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 123.2549 calculate D2E/DX2 analytically ! ! A8 A(6,3,15) 115.6511 calculate D2E/DX2 analytically ! ! A9 A(7,3,15) 121.0902 calculate D2E/DX2 analytically ! ! A10 A(3,6,10) 123.649 calculate D2E/DX2 analytically ! ! A11 A(3,6,13) 115.8602 calculate D2E/DX2 analytically ! ! A12 A(10,6,13) 120.4797 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 123.4405 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 123.6434 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 112.9124 calculate D2E/DX2 analytically ! ! A16 A(6,10,11) 123.6118 calculate D2E/DX2 analytically ! ! A17 A(6,10,12) 123.3646 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 113.0236 calculate D2E/DX2 analytically ! ! A19 A(2,13,6) 120.7837 calculate D2E/DX2 analytically ! ! A20 A(2,13,14) 121.4324 calculate D2E/DX2 analytically ! ! A21 A(2,13,17) 95.3368 calculate D2E/DX2 analytically ! ! A22 A(6,13,14) 116.8076 calculate D2E/DX2 analytically ! ! A23 A(6,13,17) 88.897 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 95.4862 calculate D2E/DX2 analytically ! ! A25 A(1,15,3) 121.2509 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 120.5325 calculate D2E/DX2 analytically ! ! A27 A(3,15,16) 116.4696 calculate D2E/DX2 analytically ! ! A28 A(13,17,18) 118.5447 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.7861 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 1.2023 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 172.5734 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,5) -171.7651 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) -0.3939 calculate D2E/DX2 analytically ! ! D5 D(2,1,15,3) -21.4541 calculate D2E/DX2 analytically ! ! D6 D(2,1,15,16) 174.1339 calculate D2E/DX2 analytically ! ! D7 D(4,1,15,3) 165.7558 calculate D2E/DX2 analytically ! ! D8 D(4,1,15,16) 1.3439 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,6) 24.1018 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) -167.564 calculate D2E/DX2 analytically ! ! D11 D(1,2,13,17) -67.7978 calculate D2E/DX2 analytically ! ! D12 D(5,2,13,6) -164.7466 calculate D2E/DX2 analytically ! ! D13 D(5,2,13,14) 3.5877 calculate D2E/DX2 analytically ! ! D14 D(5,2,13,17) 103.3539 calculate D2E/DX2 analytically ! ! D15 D(7,3,6,10) 4.4612 calculate D2E/DX2 analytically ! ! D16 D(7,3,6,13) -176.7511 calculate D2E/DX2 analytically ! ! D17 D(15,3,6,10) -174.8319 calculate D2E/DX2 analytically ! ! D18 D(15,3,6,13) 3.9559 calculate D2E/DX2 analytically ! ! D19 D(6,3,7,8) -179.2562 calculate D2E/DX2 analytically ! ! D20 D(6,3,7,9) -0.0065 calculate D2E/DX2 analytically ! ! D21 D(15,3,7,8) -0.0003 calculate D2E/DX2 analytically ! ! D22 D(15,3,7,9) 179.2494 calculate D2E/DX2 analytically ! ! D23 D(6,3,15,1) 18.6894 calculate D2E/DX2 analytically ! ! D24 D(6,3,15,16) -176.2955 calculate D2E/DX2 analytically ! ! D25 D(7,3,15,1) -160.6203 calculate D2E/DX2 analytically ! ! D26 D(7,3,15,16) 4.3948 calculate D2E/DX2 analytically ! ! D27 D(3,6,10,11) 0.5457 calculate D2E/DX2 analytically ! ! D28 D(3,6,10,12) -179.5737 calculate D2E/DX2 analytically ! ! D29 D(13,6,10,11) -178.1885 calculate D2E/DX2 analytically ! ! D30 D(13,6,10,12) 1.6921 calculate D2E/DX2 analytically ! ! D31 D(3,6,13,2) -25.3369 calculate D2E/DX2 analytically ! ! D32 D(3,6,13,14) 165.8089 calculate D2E/DX2 analytically ! ! D33 D(3,6,13,17) 70.2189 calculate D2E/DX2 analytically ! ! D34 D(10,6,13,2) 153.4922 calculate D2E/DX2 analytically ! ! D35 D(10,6,13,14) -15.3621 calculate D2E/DX2 analytically ! ! D36 D(10,6,13,17) -110.952 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) 53.031 calculate D2E/DX2 analytically ! ! D38 D(6,13,17,18) -67.7877 calculate D2E/DX2 analytically ! ! D39 D(14,13,17,18) 175.3848 calculate D2E/DX2 analytically ! ! D40 D(13,17,18,19) -108.8316 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.175000 -0.037500 0.000000 2 6 0 0.292007 -1.249511 -0.598520 3 6 0 1.416051 1.308887 -1.348754 4 1 0 -0.923625 -0.102402 0.792012 5 1 0 -0.121380 -2.197360 -0.266350 6 6 0 1.932404 0.045491 -1.941325 7 6 0 2.003060 2.501633 -1.532419 8 1 0 1.637748 3.418069 -1.094588 9 1 0 2.895482 2.644446 -2.122861 10 6 0 3.074365 -0.035396 -2.639368 11 1 0 3.723194 0.808735 -2.824886 12 1 0 3.441774 -0.954343 -3.073482 13 6 0 1.113174 -1.168095 -1.694095 14 1 0 1.334431 -2.044259 -2.305804 15 6 0 0.204246 1.175606 -0.515326 16 1 0 -0.222262 2.101706 -0.125166 17 8 0 -0.311653 -0.412733 -2.943455 18 16 0 -1.040750 0.769194 -2.528287 19 8 0 -2.393498 0.929768 -2.113457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430137 0.000000 3 C 2.482607 2.893393 0.000000 4 H 1.091758 2.174212 3.471123 0.000000 5 H 2.176882 1.086115 3.978576 2.480439 0.000000 6 C 2.866493 2.484161 1.487928 3.955996 3.471881 7 C 3.679599 4.227404 1.341997 4.555157 5.310058 8 H 4.052794 4.882971 2.135978 4.744851 5.942522 9 H 4.596437 4.925910 2.138148 5.534188 5.999265 10 C 4.186244 3.657957 2.494551 5.269040 4.529690 11 H 4.887946 4.578878 2.784246 5.958611 5.510306 12 H 4.834041 4.016665 3.492914 5.892755 4.703314 13 C 2.409895 1.371579 2.519213 3.385997 2.149877 14 H 3.409134 2.152462 3.488007 4.297219 2.510419 15 C 1.371500 2.428129 1.476766 2.148145 3.397782 16 H 2.143386 3.423330 2.193126 2.488216 4.302567 17 O 2.970421 2.561898 2.914105 3.797963 3.223040 18 S 2.791508 3.094417 2.778208 3.434790 3.842141 19 O 3.213104 3.775742 3.903993 3.415794 4.284070 6 7 8 9 10 6 C 0.000000 7 C 2.490949 0.000000 8 H 3.489709 1.079354 0.000000 9 H 2.777596 1.079553 1.799371 0.000000 10 C 1.340851 2.968087 4.046805 2.735019 0.000000 11 H 2.137791 2.737743 3.761867 2.132553 1.080719 12 H 2.135333 4.048277 5.127234 3.762100 1.080699 13 C 1.484942 3.779542 4.654835 4.230358 2.454143 14 H 2.203967 4.659433 5.603220 4.945129 2.678463 15 C 2.509415 2.455312 2.723805 3.461851 3.770366 16 H 3.488415 2.663148 2.476334 3.742416 4.664350 17 O 2.500006 3.980258 4.679052 4.506155 3.420522 18 S 3.115753 3.641137 4.030681 4.378911 4.194505 19 O 4.418710 4.705113 4.845687 5.559992 5.577243 11 12 13 14 15 11 H 0.000000 12 H 1.802621 0.000000 13 C 3.463921 2.714918 0.000000 14 H 3.757021 2.493620 1.091240 0.000000 15 C 4.225123 4.643537 2.776433 3.853655 0.000000 16 H 4.952463 5.608669 3.864780 4.936345 1.091694 17 O 4.217349 3.794531 2.040000 2.403761 2.946996 18 S 4.773332 4.833306 3.014689 3.688699 2.401500 19 O 6.159115 6.206603 4.107753 4.772765 3.059858 16 17 18 19 16 H 0.000000 17 O 3.777982 0.000000 18 S 2.867143 1.449448 0.000000 19 O 3.168755 2.612524 1.424006 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 -0.545841 -0.439371 1.744862 2 6 0 -0.078833 -1.651382 1.146342 3 6 0 1.045210 0.907015 0.396108 4 1 0 -1.294466 -0.504273 2.536873 5 1 0 -0.492221 -2.599232 1.478512 6 6 0 1.561563 -0.356380 -0.196463 7 6 0 1.632219 2.099761 0.212443 8 1 0 1.266907 3.016198 0.650274 9 1 0 2.524641 2.242575 -0.377999 10 6 0 2.703524 -0.437267 -0.894506 11 1 0 3.352353 0.406864 -1.080024 12 1 0 3.070934 -1.356214 -1.328620 13 6 0 0.742333 -1.569966 0.050767 14 1 0 0.963590 -2.446130 -0.560942 15 6 0 -0.166595 0.773735 1.229536 16 1 0 -0.593103 1.699835 1.619696 17 8 0 -0.682494 -0.814605 -1.198593 18 16 0 -1.411591 0.367323 -0.783425 19 8 0 -2.764339 0.527897 -0.368595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5216968 0.9347700 0.8588688 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.031489695910 -0.830291141510 3.297311180956 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 -0.148973679408 -3.120659074025 2.166272806127 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 1.975161463259 1.714010787910 0.748535934959 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 H4 Shell 4 S 6 bf 13 - 13 -2.446186715609 -0.952937941625 4.793996010052 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 H5 Shell 5 S 6 bf 14 - 14 -0.930163518292 -4.911835858184 2.793983551428 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 C6 Shell 6 SP 6 bf 15 - 18 2.950927112002 -0.673460986339 -0.371260723667 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 3.084447536727 3.967973943690 0.401459838297 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 H8 Shell 8 S 6 bf 23 - 23 2.394107333683 5.699788833818 1.228839727099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 4.770880314368 4.237851782841 -0.714315294146 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 25 - 28 5.108919541771 -0.826314693307 -1.690371087206 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 H11 Shell 11 S 6 bf 29 - 29 6.335029336318 0.768861076639 -2.040950320379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.803223483182 -2.562873721987 -2.510728281267 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 C13 Shell 13 SP 6 bf 31 - 34 1.402805415621 -2.966805638665 0.095934850872 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 H14 Shell 14 S 6 bf 35 - 35 1.820921233841 -4.622515626520 -1.060027065232 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 C15 Shell 15 SP 6 bf 36 - 39 -0.314818774160 1.462146478592 2.323486870999 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 H16 Shell 16 S 6 bf 40 - 40 -1.120801353754 3.212222566925 3.060782513492 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 -1.289726912322 -1.539379522777 -2.265012011010 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 S18 Shell 18 SPD 6 bf 45 - 53 -2.667520400515 0.694139720913 -1.480459590269 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.223842740793 0.997580184703 -0.696543667085 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 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 346.7894621213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.489715638855E-02 A.U. after 20 cycles NFock= 19 Conv=0.65D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.79D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.06D-05 Max=8.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.42D-05 Max=4.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.54D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.60D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.23D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.98D-08 Max=2.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.26D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.17527 -1.10955 -1.07953 -1.01766 -0.99441 Alpha occ. eigenvalues -- -0.90368 -0.84678 -0.77282 -0.74426 -0.72019 Alpha occ. eigenvalues -- -0.63459 -0.61014 -0.60048 -0.58193 -0.54550 Alpha occ. eigenvalues -- -0.54283 -0.52872 -0.52411 -0.51329 -0.49300 Alpha occ. eigenvalues -- -0.47587 -0.45537 -0.44214 -0.43629 -0.42848 Alpha occ. eigenvalues -- -0.40422 -0.37894 -0.34823 -0.31712 Alpha virt. eigenvalues -- -0.03218 -0.01415 0.01570 0.02696 0.04569 Alpha virt. eigenvalues -- 0.08302 0.10109 0.13403 0.13539 0.14937 Alpha virt. eigenvalues -- 0.16320 0.17533 0.18813 0.19478 0.20399 Alpha virt. eigenvalues -- 0.20961 0.21150 0.21315 0.21719 0.22109 Alpha virt. eigenvalues -- 0.22236 0.22677 0.23413 0.28111 0.29083 Alpha virt. eigenvalues -- 0.29585 0.30214 0.33293 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17527 -1.10955 -1.07953 -1.01766 -0.99441 1 1 C 1S 0.10454 -0.25064 -0.20944 0.38341 -0.13940 2 1PX 0.00808 -0.06229 -0.04422 0.02517 -0.00176 3 1PY 0.01441 -0.00819 -0.01761 -0.03482 -0.13647 4 1PZ -0.04588 0.07867 0.04947 -0.05385 0.00148 5 2 C 1S 0.07963 -0.25405 -0.18437 0.34890 0.17369 6 1PX -0.00235 -0.03388 -0.02663 -0.02286 0.08021 7 1PY 0.03879 -0.08770 -0.06162 0.08267 -0.04484 8 1PZ -0.01795 0.05117 0.01672 0.00799 -0.10142 9 3 C 1S 0.07695 -0.29518 -0.24224 -0.29919 -0.32175 10 1PX -0.02986 0.02283 0.00239 -0.13801 0.06392 11 1PY -0.02176 0.06135 0.02820 -0.07276 -0.17657 12 1PZ 0.00227 -0.00008 -0.01157 0.09014 -0.07572 13 4 H 1S 0.03103 -0.06952 -0.06567 0.14711 -0.05830 14 5 H 1S 0.02082 -0.07080 -0.05380 0.12985 0.06889 15 6 C 1S 0.06003 -0.30499 -0.23395 -0.31582 0.29819 16 1PX -0.03011 0.05647 0.00955 -0.13178 0.07054 17 1PY 0.00382 -0.00438 -0.01074 -0.09857 -0.18447 18 1PZ 0.01213 -0.03296 -0.02909 0.06935 -0.07746 19 7 C 1S 0.02145 -0.12892 -0.12898 -0.32374 -0.32681 20 1PX -0.01114 0.03273 0.02666 0.01946 0.08083 21 1PY -0.01496 0.07218 0.06232 0.10616 0.07143 22 1PZ 0.00223 -0.00783 -0.01033 0.00815 -0.04164 23 8 H 1S 0.00769 -0.04127 -0.04398 -0.10883 -0.14514 24 9 H 1S 0.00559 -0.04536 -0.04688 -0.14432 -0.09990 25 10 C 1S 0.01326 -0.13565 -0.12764 -0.34344 0.30769 26 1PX -0.01173 0.07006 0.05372 0.08629 -0.08906 27 1PY 0.00135 -0.00633 -0.00748 -0.04026 -0.04773 28 1PZ 0.00610 -0.04262 -0.03829 -0.05761 0.04405 29 11 H 1S 0.00406 -0.04681 -0.04727 -0.15067 0.09059 30 12 H 1S 0.00370 -0.04484 -0.04260 -0.11765 0.14022 31 13 C 1S 0.06820 -0.28410 -0.18636 0.11288 0.37782 32 1PX -0.02310 0.02045 -0.01580 -0.12485 0.04521 33 1PY 0.03077 -0.08438 -0.04319 -0.04676 0.01536 34 1PZ 0.01399 -0.04292 -0.05086 0.11636 -0.00318 35 14 H 1S 0.01606 -0.08838 -0.05791 0.02318 0.17301 36 15 C 1S 0.11463 -0.25514 -0.21989 0.14447 -0.35304 37 1PX -0.01309 -0.05315 -0.03384 -0.09511 -0.04738 38 1PY -0.03732 0.08050 0.05163 -0.14219 -0.03244 39 1PZ -0.03111 0.03010 0.00835 0.08153 0.01451 40 16 H 1S 0.03744 -0.07216 -0.07619 0.03692 -0.16457 41 17 O 1S 0.40611 -0.29395 0.55721 -0.05210 0.02767 42 1PX -0.13332 -0.01529 -0.10350 0.01465 0.03199 43 1PY 0.17566 -0.06309 0.15683 -0.02933 -0.02733 44 1PZ 0.08797 -0.05900 0.02703 0.02179 0.01889 45 18 S 1S 0.61944 0.07326 0.08235 -0.03399 -0.01672 46 1PX -0.12557 -0.29326 0.24691 0.00466 -0.04391 47 1PY -0.17145 0.11880 -0.22640 0.00700 -0.01666 48 1PZ 0.03717 0.04844 -0.15302 0.03927 -0.02292 49 1D 0 -0.04724 -0.01003 -0.00954 0.00635 -0.00594 50 1D+1 -0.04672 -0.02248 -0.00018 0.00641 -0.00538 51 1D-1 0.02790 -0.00489 0.02454 -0.00579 -0.00336 52 1D+2 0.03516 0.04732 -0.05328 -0.00204 0.00604 53 1D-2 -0.05901 0.00923 -0.03681 0.00556 -0.00322 54 19 O 1S 0.45747 0.43575 -0.36770 -0.02716 0.06390 55 1PX 0.24637 0.14261 -0.09760 -0.00861 0.00674 56 1PY -0.05821 -0.00883 -0.01378 0.00122 -0.00629 57 1PZ -0.07345 -0.05268 0.01592 0.01340 -0.01214 6 7 8 9 10 O O O O O Eigenvalues -- -0.90368 -0.84678 -0.77282 -0.74426 -0.72019 1 1 C 1S 0.28399 0.28488 -0.07252 -0.14046 0.20111 2 1PX -0.03719 -0.06171 -0.02297 0.02186 -0.10679 3 1PY 0.19065 -0.21892 0.22772 -0.03943 0.08582 4 1PZ 0.02948 0.06068 0.00826 -0.07525 0.08713 5 2 C 1S -0.27505 0.30356 -0.09947 0.11670 -0.23328 6 1PX -0.10082 -0.14189 0.10296 0.02526 0.01081 7 1PY 0.11236 0.01272 -0.10008 -0.08206 0.14816 8 1PZ 0.14782 0.15965 -0.15896 -0.03577 0.01482 9 3 C 1S -0.13835 -0.14540 -0.22406 0.00283 -0.20078 10 1PX -0.08098 0.17683 -0.13002 -0.08337 0.14613 11 1PY -0.15235 0.19328 0.24682 0.03246 -0.00977 12 1PZ 0.03631 -0.06884 0.13441 0.01864 -0.11529 13 4 H 1S 0.14527 0.18482 -0.02799 -0.10463 0.17134 14 5 H 1S -0.13158 0.18863 -0.04542 0.08261 -0.18449 15 6 C 1S 0.12555 -0.15698 -0.22843 -0.09236 0.18935 16 1PX 0.17923 0.21384 0.07434 0.04877 -0.08530 17 1PY 0.01625 0.05771 -0.27595 0.01185 -0.16627 18 1PZ -0.10700 -0.10628 -0.11702 -0.01478 -0.00133 19 7 C 1S -0.32585 0.31687 0.18255 -0.04767 0.23941 20 1PX 0.02422 0.07457 -0.01715 -0.03606 0.13429 21 1PY 0.02520 0.05449 0.18004 -0.00247 0.16918 22 1PZ -0.00921 -0.03605 0.04522 0.00849 -0.06697 23 8 H 1S -0.14467 0.15046 0.18968 -0.01531 0.15943 24 9 H 1S -0.12871 0.20321 0.08416 -0.03875 0.20589 25 10 C 1S 0.36393 0.27159 0.17255 0.10942 -0.22688 26 1PX -0.02373 0.08260 0.10631 0.07682 -0.19076 27 1PY -0.00173 0.04310 -0.12119 -0.00354 -0.04516 28 1PZ 0.01362 -0.03702 -0.09460 -0.04188 0.09661 29 11 H 1S 0.15224 0.18348 0.07964 0.07971 -0.19730 30 12 H 1S 0.16021 0.12899 0.18490 0.07923 -0.14978 31 13 C 1S -0.32231 -0.19361 0.26521 -0.00415 0.13069 32 1PX 0.10862 -0.09709 0.01983 -0.03612 0.18426 33 1PY 0.08276 -0.09117 -0.18043 -0.07415 0.12242 34 1PZ -0.09900 0.08980 -0.09448 0.10828 -0.14330 35 14 H 1S -0.13772 -0.08215 0.24252 -0.01016 0.06933 36 15 C 1S 0.27719 -0.23251 0.27679 0.03141 -0.13619 37 1PX -0.11177 -0.09135 -0.11369 0.00427 -0.18511 38 1PY -0.10471 -0.07211 0.14684 0.07703 -0.15294 39 1PZ 0.10339 0.09410 0.10358 -0.11173 0.12475 40 16 H 1S 0.11833 -0.09761 0.24779 0.02953 -0.06938 41 17 O 1S -0.02859 0.03810 0.08720 -0.47584 -0.17477 42 1PX -0.02748 -0.06316 0.04580 -0.14909 -0.01396 43 1PY 0.03603 0.00236 -0.07123 0.23758 0.09118 44 1PZ -0.02439 -0.03014 0.01019 0.07700 0.03673 45 18 S 1S 0.02570 -0.02631 -0.04115 0.48468 0.18325 46 1PX 0.02674 -0.03333 -0.00157 0.06334 0.00552 47 1PY 0.00434 -0.04088 0.01223 0.04909 0.00951 48 1PZ 0.02119 -0.04106 0.03656 0.00816 -0.00175 49 1D 0 0.00686 -0.00147 0.00300 0.00804 0.00266 50 1D+1 0.00254 -0.00525 0.00224 0.00840 -0.00101 51 1D-1 0.00329 0.00387 -0.00119 -0.00078 -0.00429 52 1D+2 -0.00502 -0.00798 -0.00092 -0.00973 0.00155 53 1D-2 0.00108 -0.00287 0.00265 0.00563 -0.00048 54 19 O 1S -0.05816 0.00128 0.02768 -0.47137 -0.18743 55 1PX 0.00356 -0.01015 -0.01001 0.23913 0.10973 56 1PY 0.00191 -0.01103 0.00758 -0.01612 -0.01441 57 1PZ 0.01083 -0.00935 0.01934 -0.06306 -0.03062 11 12 13 14 15 O O O O O Eigenvalues -- -0.63459 -0.61014 -0.60048 -0.58193 -0.54550 1 1 C 1S -0.03650 -0.01632 -0.17636 -0.05668 0.00495 2 1PX 0.23267 -0.09648 0.12063 -0.17474 0.11464 3 1PY 0.06813 0.29247 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1PZ 0.00000 0.00000 0.00000 1.07363 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83169 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88454 42 1PX 0.00000 1.56106 43 1PY 0.00000 0.00000 1.58226 44 1PZ 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0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04461 52 1D+2 0.00000 0.10864 53 1D-2 0.00000 0.00000 0.17236 54 19 O 1S 0.00000 0.00000 0.00000 1.87429 55 1PX 0.00000 0.00000 0.00000 0.00000 1.46384 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.65923 57 1PZ 0.00000 1.61874 Gross orbital populations: 1 1 1 C 1S 1.11139 2 1PX 0.98472 3 1PY 0.95908 4 1PZ 0.97185 5 2 C 1S 1.10453 6 1PX 1.09981 7 1PY 1.06045 8 1PZ 1.04978 9 3 C 1S 1.08678 10 1PX 0.93640 11 1PY 0.94755 12 1PZ 0.94120 13 4 H 1S 0.85236 14 5 H 1S 0.83209 15 6 C 1S 1.09754 16 1PX 0.96262 17 1PY 0.96325 18 1PZ 0.96690 19 7 C 1S 1.12154 20 1PX 1.11059 21 1PY 1.06175 22 1PZ 1.10020 23 8 H 1S 0.83953 24 9 H 1S 0.83822 25 10 C 1S 1.12365 26 1PX 1.03877 27 1PY 1.14859 28 1PZ 1.02448 29 11 H 1S 0.84092 30 12 H 1S 0.84149 31 13 C 1S 1.12404 32 1PX 0.88576 33 1PY 1.00413 34 1PZ 0.92202 35 14 H 1S 0.85268 36 15 C 1S 1.11969 37 1PX 1.05017 38 1PY 1.06585 39 1PZ 1.07363 40 16 H 1S 0.83169 41 17 O 1S 1.88454 42 1PX 1.56106 43 1PY 1.58226 44 1PZ 1.58752 45 18 S 1S 1.88363 46 1PX 0.79304 47 1PY 0.86607 48 1PZ 0.79543 49 1D 0 0.06043 50 1D+1 0.09661 51 1D-1 0.04461 52 1D+2 0.10864 53 1D-2 0.17236 54 19 O 1S 1.87429 55 1PX 1.46384 56 1PY 1.65923 57 1PZ 1.61874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.314571 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.911922 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852359 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.990313 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.394084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839533 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.335491 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840918 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841486 13 C 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.935951 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852680 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.309333 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831685 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.615390 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820835 19 O 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 H 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.616105 Mulliken charges: 1 1 C -0.027038 2 C -0.314571 3 C 0.088078 4 H 0.147641 5 H 0.167912 6 C 0.009687 7 C -0.394084 8 H 0.160467 9 H 0.161784 10 C -0.335491 11 H 0.159082 12 H 0.158514 13 C 0.064049 14 H 0.147320 15 C -0.309333 16 H 0.168315 17 O -0.615390 18 S 1.179165 19 O -0.616105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120603 2 C -0.146659 3 C 0.088078 6 C 0.009687 7 C -0.071833 10 C -0.017894 13 C 0.211368 15 C -0.141018 17 O -0.615390 18 S 1.179165 19 O -0.616105 APT charges: 1 1 C -0.027038 2 C -0.314571 3 C 0.088078 4 H 0.147641 5 H 0.167912 6 C 0.009687 7 C -0.394084 8 H 0.160467 9 H 0.161784 10 C -0.335491 11 H 0.159082 12 H 0.158514 13 C 0.064049 14 H 0.147320 15 C -0.309333 16 H 0.168315 17 O -0.615390 18 S 1.179165 19 O -0.616105 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.120603 2 C -0.146659 3 C 0.088078 6 C 0.009687 7 C -0.071833 10 C -0.017894 13 C 0.211368 15 C -0.141018 17 O -0.615390 18 S 1.179165 19 O -0.616105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1430 Y= 0.4565 Z= 0.0932 Tot= 2.1930 N-N= 3.467894621213D+02 E-N=-6.218217372101D+02 KE=-3.449654170172D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175267 -0.920714 2 O -1.109553 -1.021665 3 O -1.079534 -0.943425 4 O -1.017658 -1.024181 5 O -0.994409 -1.005179 6 O -0.903677 -0.911693 7 O -0.846783 -0.860823 8 O -0.772819 -0.776137 9 O -0.744262 -0.632107 10 O -0.720188 -0.714780 11 O -0.634588 -0.628477 12 O -0.610139 -0.580604 13 O -0.600477 -0.612094 14 O -0.581929 -0.481481 15 O -0.545503 -0.389328 16 O -0.542832 -0.450328 17 O -0.528722 -0.524988 18 O -0.524115 -0.445429 19 O -0.513290 -0.527240 20 O -0.492998 -0.481603 21 O -0.475874 -0.396182 22 O -0.455370 -0.442673 23 O -0.442144 -0.360380 24 O -0.436289 -0.380172 25 O -0.428483 -0.358512 26 O -0.404219 -0.396133 27 O -0.378943 -0.365068 28 O -0.348234 -0.269024 29 O -0.317125 -0.347851 30 V -0.032185 -0.303174 31 V -0.014152 -0.149878 32 V 0.015700 -0.144194 33 V 0.026957 -0.276746 34 V 0.045691 -0.213047 35 V 0.083015 -0.220622 36 V 0.101091 -0.057291 37 V 0.134029 -0.220736 38 V 0.135388 -0.222480 39 V 0.149375 -0.240249 40 V 0.163201 -0.190304 41 V 0.175328 -0.210693 42 V 0.188128 -0.232984 43 V 0.194777 -0.215144 44 V 0.203986 -0.190416 45 V 0.209611 -0.235698 46 V 0.211496 -0.245435 47 V 0.213148 -0.231050 48 V 0.217188 -0.230659 49 V 0.221088 -0.236029 50 V 0.222359 -0.240577 51 V 0.226767 -0.244086 52 V 0.234132 -0.246658 53 V 0.281108 -0.066573 54 V 0.290834 -0.126393 55 V 0.295850 -0.102034 56 V 0.302137 -0.108621 57 V 0.332931 -0.044211 Total kinetic energy from orbitals=-3.449654170172D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.955 -12.714 96.819 -28.705 3.889 62.906 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 -0.000003812 0.000013439 0.000016107 2 6 0.000011161 -0.000026081 -0.000008520 3 6 -0.000003323 -0.000008085 -0.000015310 4 1 -0.000000028 -0.000002394 -0.000006411 5 1 0.000001688 0.000012772 -0.000003265 6 6 0.000018251 -0.000013059 -0.000005975 7 6 0.000002555 0.000000769 0.000016292 8 1 -0.000001565 0.000000986 -0.000001452 9 1 0.000000680 0.000000176 -0.000001922 10 6 -0.000014761 0.000002697 0.000012852 11 1 -0.000003538 -0.000000285 -0.000003120 12 1 0.000001032 -0.000000683 0.000001096 13 6 0.006693182 -0.003520179 0.005884592 14 1 -0.000005085 0.000001114 -0.000007472 15 6 0.002416366 0.000789537 0.003903428 16 1 -0.000003808 0.000000114 -0.000006049 17 8 -0.006702133 0.003505212 -0.005888409 18 16 -0.002403295 -0.000743906 -0.003886468 19 8 -0.000003567 -0.000012143 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.006702133 RMS 0.001994877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013366508 RMS 0.002358048 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01843 0.00182 0.00692 0.01053 0.01165 Eigenvalues --- 0.01704 0.01821 0.01937 0.01985 0.02085 Eigenvalues --- 0.02340 0.02850 0.03831 0.04386 0.04460 Eigenvalues --- 0.04564 0.06720 0.07851 0.08528 0.08561 Eigenvalues --- 0.08683 0.10184 0.10511 0.10693 0.10805 Eigenvalues --- 0.10966 0.13786 0.13883 0.14878 0.15519 Eigenvalues --- 0.17902 0.18871 0.26002 0.26323 0.26852 Eigenvalues --- 0.26931 0.27262 0.27933 0.27946 0.28090 Eigenvalues --- 0.31217 0.37006 0.37836 0.39122 0.45925 Eigenvalues --- 0.49638 0.57339 0.60521 0.72544 0.75561 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R16 D5 D23 D9 D31 1 0.76433 0.22062 -0.21706 -0.20658 0.19408 D25 D7 D12 D34 R18 1 -0.18141 0.17960 -0.16359 0.15979 -0.12751 RFO step: Lambda0=5.266909843D-03 Lambda=-1.44813761D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.05925707 RMS(Int)= 0.00768403 Iteration 2 RMS(Cart)= 0.01167340 RMS(Int)= 0.00090720 Iteration 3 RMS(Cart)= 0.00001362 RMS(Int)= 0.00090716 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70257 0.00075 0.00000 -0.03729 -0.03722 2.66535 R2 2.06312 0.00000 0.00000 0.00077 0.00077 2.06390 R3 2.59176 0.00009 0.00000 0.03186 0.03206 2.62382 R4 2.05246 -0.00001 0.00000 -0.00172 -0.00172 2.05074 R5 2.59191 0.00064 0.00000 0.03453 0.03440 2.62630 R6 2.81178 0.00071 0.00000 0.00020 0.00014 2.81191 R7 2.53601 0.00000 0.00000 -0.00150 -0.00150 2.53451 R8 2.79068 0.00025 0.00000 0.00186 0.00207 2.79275 R9 2.53384 -0.00002 0.00000 -0.00236 -0.00236 2.53148 R10 2.80613 0.00049 0.00000 0.00976 0.00950 2.81563 R11 2.03968 0.00000 0.00000 -0.00025 -0.00025 2.03943 R12 2.04006 0.00000 0.00000 -0.00064 -0.00064 2.03942 R13 2.04226 0.00000 0.00000 0.00098 0.00098 2.04324 R14 2.04222 0.00000 0.00000 0.00020 0.00020 2.04243 R15 2.06215 0.00000 0.00000 0.00002 0.00002 2.06217 R16 3.85504 0.01337 0.00000 -0.26846 -0.26846 3.58658 R17 2.06300 0.00000 0.00000 -0.00039 -0.00039 2.06261 R18 2.73906 -0.00052 0.00000 0.04331 0.04331 2.78237 R19 2.69098 0.00000 0.00000 0.01158 0.01158 2.70256 A1 2.06819 -0.00014 0.00000 0.01547 0.01631 2.08451 A2 2.09677 0.00030 0.00000 -0.00664 -0.00863 2.08814 A3 2.11154 -0.00005 0.00000 -0.01122 -0.01031 2.10122 A4 2.07981 -0.00015 0.00000 0.01946 0.02050 2.10030 A5 2.07087 0.00095 0.00000 -0.01279 -0.01511 2.05575 A6 2.12230 -0.00063 0.00000 -0.00954 -0.00849 2.11381 A7 2.15120 -0.00013 0.00000 0.00218 0.00308 2.15428 A8 2.01849 0.00029 0.00000 -0.01046 -0.01227 2.00622 A9 2.11342 -0.00016 0.00000 0.00834 0.00924 2.12266 A10 2.15808 -0.00047 0.00000 0.00839 0.00949 2.16757 A11 2.02214 0.00083 0.00000 -0.01126 -0.01347 2.00867 A12 2.10277 -0.00038 0.00000 0.00292 0.00403 2.10679 A13 2.15444 0.00000 0.00000 -0.00061 -0.00061 2.15384 A14 2.15798 0.00000 0.00000 0.00050 0.00050 2.15848 A15 1.97069 0.00000 0.00000 0.00010 0.00010 1.97079 A16 2.15743 0.00000 0.00000 -0.00211 -0.00211 2.15533 A17 2.15312 0.00000 0.00000 0.00182 0.00182 2.15493 A18 1.97263 0.00000 0.00000 0.00028 0.00028 1.97292 A19 2.10807 -0.00166 0.00000 -0.02798 -0.03209 2.07599 A20 2.11939 0.00072 0.00000 -0.00130 -0.00208 2.11732 A21 1.66394 0.00313 0.00000 0.05728 0.05823 1.72217 A22 2.03868 0.00062 0.00000 0.00998 0.00921 2.04789 A23 1.55155 0.00288 0.00000 0.04481 0.04588 1.59743 A24 1.66655 -0.00455 0.00000 -0.00577 -0.00619 1.66036 A25 2.11623 -0.00058 0.00000 -0.02068 -0.02456 2.09167 A26 2.10369 0.00037 0.00000 -0.00995 -0.01146 2.09223 A27 2.03278 0.00032 0.00000 0.00152 -0.00036 2.03242 A28 2.06900 0.01257 0.00000 0.02829 0.02829 2.09728 A29 2.28265 -0.00003 0.00000 -0.04270 -0.04270 2.23995 D1 0.02098 -0.00090 0.00000 -0.00490 -0.00496 0.01603 D2 3.01197 0.00030 0.00000 -0.02672 -0.02705 2.98492 D3 -2.99787 -0.00185 0.00000 0.01775 0.01795 -2.97992 D4 -0.00688 -0.00065 0.00000 -0.00407 -0.00415 -0.01102 D5 -0.37445 0.00094 0.00000 -0.12697 -0.12655 -0.50099 D6 3.03921 0.00041 0.00000 0.00005 -0.00047 3.03874 D7 2.89299 -0.00002 0.00000 -0.10565 -0.10532 2.78766 D8 0.02346 -0.00055 0.00000 0.02136 0.02075 0.04421 D9 0.42065 0.00013 0.00000 0.13517 0.13426 0.55492 D10 -2.92454 -0.00166 0.00000 0.02229 0.02244 -2.90210 D11 -1.18329 -0.00493 0.00000 0.05161 0.05201 -1.13128 D12 -2.87537 0.00140 0.00000 0.11539 0.11460 -2.76077 D13 0.06262 -0.00038 0.00000 0.00251 0.00277 0.06539 D14 1.80387 -0.00365 0.00000 0.03183 0.03234 1.83621 D15 0.07786 0.00092 0.00000 0.01128 0.01118 0.08904 D16 -3.08489 0.00004 0.00000 0.01443 0.01408 -3.07080 D17 -3.05139 0.00175 0.00000 0.00593 0.00603 -3.04536 D18 0.06904 0.00087 0.00000 0.00907 0.00894 0.07798 D19 -3.12861 0.00043 0.00000 0.00082 0.00091 -3.12770 D20 -0.00011 0.00044 0.00000 -0.00007 0.00002 -0.00009 D21 -0.00001 -0.00044 0.00000 0.00633 0.00624 0.00623 D22 3.12849 -0.00043 0.00000 0.00544 0.00535 3.13384 D23 0.32619 -0.00104 0.00000 0.11794 0.11731 0.44350 D24 -3.07694 -0.00051 0.00000 -0.00570 -0.00607 -3.08301 D25 -2.80335 -0.00023 0.00000 0.11276 0.11231 -2.69104 D26 0.07670 0.00030 0.00000 -0.01088 -0.01107 0.06563 D27 0.00952 -0.00046 0.00000 0.00377 0.00364 0.01317 D28 -3.13415 -0.00046 0.00000 0.00133 0.00120 -3.13296 D29 -3.10998 0.00045 0.00000 0.00065 0.00078 -3.10920 D30 0.02953 0.00045 0.00000 -0.00180 -0.00167 0.02786 D31 -0.44221 -0.00021 0.00000 -0.13468 -0.13384 -0.57605 D32 2.89391 0.00146 0.00000 -0.02581 -0.02540 2.86851 D33 1.22555 0.00509 0.00000 -0.04231 -0.04258 1.18297 D34 2.67894 -0.00107 0.00000 -0.13156 -0.13096 2.54798 D35 -0.26812 0.00061 0.00000 -0.02270 -0.02253 -0.29064 D36 -1.93648 0.00423 0.00000 -0.03920 -0.03970 -1.97618 D37 0.92557 -0.00092 0.00000 -0.05124 -0.05110 0.87447 D38 -1.18312 0.00036 0.00000 -0.02939 -0.02968 -1.21279 D39 3.06104 -0.00043 0.00000 -0.04365 -0.04350 3.01754 D40 -1.89947 0.00000 0.00000 0.06297 0.06297 -1.83650 Item Value Threshold Converged? Maximum Force 0.013367 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.208253 0.001800 NO RMS Displacement 0.061923 0.001200 NO Predicted change in Energy= 2.405624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160143 -0.032921 -0.014648 2 6 0 0.297426 -1.230192 -0.603302 3 6 0 1.408575 1.322634 -1.376907 4 1 0 -0.872331 -0.079310 0.812072 5 1 0 -0.065868 -2.189238 -0.248460 6 6 0 1.923766 0.056690 -1.965214 7 6 0 2.019934 2.507515 -1.522267 8 1 0 1.652587 3.423266 -1.085036 9 1 0 2.935614 2.644324 -2.076806 10 6 0 3.091624 -0.052179 -2.612355 11 1 0 3.773846 0.774388 -2.755295 12 1 0 3.451058 -0.976474 -3.042041 13 6 0 1.049168 -1.133381 -1.768206 14 1 0 1.244791 -2.007668 -2.391250 15 6 0 0.159718 1.185441 -0.598701 16 1 0 -0.270709 2.107416 -0.203678 17 8 0 -0.282563 -0.406749 -2.908675 18 16 0 -1.060177 0.768805 -2.482931 19 8 0 -2.416551 0.819565 -2.032428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410440 0.000000 3 C 2.480757 2.889643 0.000000 4 H 1.092167 2.167059 3.458266 0.000000 5 H 2.171005 1.085203 3.972484 2.495378 0.000000 6 C 2.855769 2.481099 1.487999 3.943345 3.456889 7 C 3.671439 4.216869 1.341205 4.528355 5.294587 8 H 4.046845 4.870647 2.134803 4.716171 5.929010 9 H 4.582996 4.913565 2.137422 5.501295 5.976209 10 C 4.162024 3.637520 2.499820 5.238356 4.486065 11 H 4.862012 4.553560 2.791959 5.919617 5.459919 12 H 4.805848 3.994648 3.497185 5.860954 4.652275 13 C 2.397584 1.389780 2.512827 3.385418 2.160502 14 H 3.394364 2.167655 3.485202 4.296748 2.518401 15 C 1.388465 2.419560 1.477860 2.157545 3.400297 16 H 2.151510 3.409120 2.193706 2.485048 4.301767 17 O 2.920638 2.515788 2.863045 3.781402 3.209512 18 S 2.746861 3.061385 2.761295 3.407583 3.838167 19 O 3.144764 3.689115 3.913358 3.359132 4.214397 6 7 8 9 10 6 C 0.000000 7 C 2.492387 0.000000 8 H 3.490284 1.079220 0.000000 9 H 2.780672 1.079213 1.799032 0.000000 10 C 1.339603 2.981416 4.059834 2.753594 0.000000 11 H 2.135911 2.756863 3.782335 2.158620 1.081236 12 H 2.135323 4.061527 5.140241 3.782531 1.080807 13 C 1.489967 3.776108 4.646920 4.233789 2.460328 14 H 2.214518 4.662924 5.600673 4.959717 2.698818 15 C 2.500660 2.461962 2.733686 3.466804 3.765977 16 H 3.481983 2.673164 2.491451 3.751985 4.665926 17 O 2.443927 3.964410 4.662561 4.511952 3.405681 18 S 3.111118 3.665115 4.044671 4.432703 4.234173 19 O 4.407362 4.774079 4.922875 5.654855 5.606803 11 12 13 14 15 11 H 0.000000 12 H 1.803311 0.000000 13 C 3.469553 2.723298 0.000000 14 H 3.777365 2.520815 1.091252 0.000000 15 C 4.228686 4.634297 2.745141 3.819236 0.000000 16 H 4.964488 5.605197 3.833091 4.900625 1.091489 17 O 4.227655 3.779193 1.897939 2.272330 2.840187 18 S 4.841693 4.869276 2.928904 3.609722 2.282992 19 O 6.232623 6.218835 3.986856 4.639766 2.970960 16 17 18 19 16 H 0.000000 17 O 3.692990 0.000000 18 S 2.758646 1.472368 0.000000 19 O 3.099600 2.612577 1.430133 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 -0.566117 -0.338959 1.731469 2 6 0 -0.124975 -1.572020 1.207737 3 6 0 1.058368 0.917165 0.339581 4 1 0 -1.294569 -0.331281 2.545182 5 1 0 -0.516620 -2.505359 1.599091 6 6 0 1.555537 -0.385723 -0.179503 7 6 0 1.699183 2.080345 0.151960 8 1 0 1.344652 3.023246 0.539208 9 1 0 2.627989 2.171161 -0.390047 10 6 0 2.732552 -0.550084 -0.797690 11 1 0 3.435991 0.253816 -0.964994 12 1 0 3.078838 -1.500993 -1.177165 13 6 0 0.650510 -1.545924 0.054727 14 1 0 0.837824 -2.452292 -0.523409 15 6 0 -0.207676 0.843653 1.098393 16 1 0 -0.624327 1.792188 1.441950 17 8 0 -0.642680 -0.844097 -1.144135 18 16 0 -1.401165 0.366710 -0.788446 19 8 0 -2.764247 0.468027 -0.367707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5738518 0.9433682 0.8590284 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 348.2166470955 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-innerdiene\ENDO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.022877 0.005141 0.007927 Ang= 2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.631871085722E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0002 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 -0.000695568 -0.006979346 0.000789456 2 6 -0.005057354 0.001860174 0.005210147 3 6 0.000733766 0.000195373 -0.000061461 4 1 0.000376124 -0.000052058 0.000225187 5 1 0.000302459 0.000008218 0.000406854 6 6 0.001594009 0.000523811 -0.000416879 7 6 -0.000081396 -0.000211937 -0.000073797 8 1 -0.000010917 -0.000000438 0.000009355 9 1 -0.000024876 0.000005566 -0.000065475 10 6 -0.000157351 0.000131569 0.000160415 11 1 -0.000039094 0.000011826 -0.000066377 12 1 0.000001485 0.000002415 0.000030838 13 6 0.000410285 0.001771558 -0.006148415 14 1 0.000608520 -0.000629459 0.000102576 15 6 -0.000987020 0.004155813 -0.003503272 16 1 0.000192830 0.000283994 0.000521270 17 8 0.004270450 -0.006072699 -0.000529135 18 16 -0.000937710 0.004876122 0.002886971 19 8 -0.000498640 0.000119498 0.000521740 ------------------------------------------------------------------- Cartesian Forces: Max 0.006979346 RMS 0.002183967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007085010 RMS 0.001502664 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04267 0.00200 0.00731 0.01066 0.01287 Eigenvalues --- 0.01708 0.01822 0.01937 0.01988 0.02090 Eigenvalues --- 0.02342 0.02848 0.03964 0.04384 0.04458 Eigenvalues --- 0.04576 0.06735 0.07815 0.08528 0.08565 Eigenvalues --- 0.08695 0.10163 0.10483 0.10689 0.10803 Eigenvalues --- 0.10927 0.13741 0.13871 0.14876 0.15501 Eigenvalues --- 0.17895 0.18842 0.26001 0.26320 0.26852 Eigenvalues --- 0.26931 0.27258 0.27925 0.27945 0.28089 Eigenvalues --- 0.30947 0.36964 0.37789 0.39117 0.45916 Eigenvalues --- 0.49637 0.57279 0.60436 0.72519 0.75560 Eigenvalues --- 0.77064 Eigenvectors required to have negative eigenvalues: R16 D5 D23 D9 D7 1 0.76669 0.20961 -0.20163 -0.18286 0.17750 D31 D25 R18 D12 D34 1 0.17452 -0.16582 -0.16402 -0.15595 0.14460 RFO step: Lambda0=9.698774953D-04 Lambda=-6.21335270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02221952 RMS(Int)= 0.00027223 Iteration 2 RMS(Cart)= 0.00038333 RMS(Int)= 0.00009753 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66535 -0.00318 0.00000 0.00517 0.00518 2.67052 R2 2.06390 -0.00007 0.00000 -0.00045 -0.00045 2.06345 R3 2.62382 0.00515 0.00000 -0.00297 -0.00295 2.62087 R4 2.05074 0.00002 0.00000 0.00046 0.00046 2.05120 R5 2.62630 0.00561 0.00000 -0.00425 -0.00427 2.62204 R6 2.81191 0.00026 0.00000 0.00012 0.00012 2.81203 R7 2.53451 -0.00022 0.00000 0.00042 0.00042 2.53493 R8 2.79275 0.00119 0.00000 -0.00003 -0.00002 2.79273 R9 2.53148 -0.00024 0.00000 0.00048 0.00048 2.53196 R10 2.81563 0.00098 0.00000 -0.00303 -0.00305 2.81259 R11 2.03943 0.00001 0.00000 0.00015 0.00015 2.03958 R12 2.03942 0.00001 0.00000 0.00020 0.00020 2.03962 R13 2.04324 -0.00001 0.00000 -0.00017 -0.00017 2.04307 R14 2.04243 -0.00001 0.00000 0.00004 0.00004 2.04246 R15 2.06217 0.00055 0.00000 0.00072 0.00072 2.06289 R16 3.58658 -0.00413 0.00000 0.10794 0.10794 3.69453 R17 2.06261 0.00035 0.00000 0.00037 0.00037 2.06298 R18 2.78237 0.00573 0.00000 -0.00461 -0.00461 2.77776 R19 2.70256 0.00064 0.00000 -0.00158 -0.00158 2.70098 A1 2.08451 0.00005 0.00000 -0.00268 -0.00259 2.08192 A2 2.08814 -0.00020 0.00000 0.00404 0.00377 2.09191 A3 2.10122 0.00014 0.00000 0.00042 0.00051 2.10173 A4 2.10030 -0.00010 0.00000 -0.00425 -0.00417 2.09613 A5 2.05575 -0.00038 0.00000 0.00596 0.00562 2.06138 A6 2.11381 0.00047 0.00000 0.00135 0.00143 2.11524 A7 2.15428 -0.00034 0.00000 -0.00229 -0.00216 2.15212 A8 2.00622 0.00048 0.00000 0.00571 0.00546 2.01168 A9 2.12266 -0.00014 0.00000 -0.00342 -0.00330 2.11937 A10 2.16757 0.00020 0.00000 -0.00328 -0.00314 2.16443 A11 2.00867 -0.00068 0.00000 0.00444 0.00416 2.01283 A12 2.10679 0.00048 0.00000 -0.00121 -0.00107 2.10572 A13 2.15384 -0.00001 0.00000 0.00009 0.00009 2.15393 A14 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A15 1.97079 0.00001 0.00000 -0.00008 -0.00008 1.97071 A16 2.15533 0.00001 0.00000 0.00057 0.00057 2.15590 A17 2.15493 -0.00001 0.00000 -0.00052 -0.00052 2.15441 A18 1.97292 0.00000 0.00000 -0.00004 -0.00005 1.97287 A19 2.07599 0.00075 0.00000 0.01258 0.01217 2.08816 A20 2.11732 -0.00048 0.00000 -0.00144 -0.00147 2.11585 A21 1.72217 -0.00153 0.00000 -0.02550 -0.02541 1.69677 A22 2.04789 -0.00013 0.00000 -0.00253 -0.00254 2.04535 A23 1.59743 -0.00094 0.00000 -0.00945 -0.00929 1.58814 A24 1.66036 0.00207 0.00000 0.00736 0.00730 1.66766 A25 2.09167 0.00003 0.00000 0.00810 0.00774 2.09941 A26 2.09223 -0.00011 0.00000 0.00145 0.00142 2.09365 A27 2.03242 -0.00008 0.00000 0.00086 0.00082 2.03324 A28 2.09728 -0.00709 0.00000 -0.02024 -0.02024 2.07704 A29 2.23995 0.00038 0.00000 0.00717 0.00717 2.24713 D1 0.01603 0.00040 0.00000 0.00167 0.00168 0.01771 D2 2.98492 0.00039 0.00000 0.02151 0.02149 3.00641 D3 -2.97992 0.00044 0.00000 -0.01218 -0.01217 -2.99209 D4 -0.01102 0.00043 0.00000 0.00766 0.00764 -0.00338 D5 -0.50099 -0.00027 0.00000 0.03875 0.03879 -0.46221 D6 3.03874 0.00019 0.00000 0.00892 0.00892 3.04766 D7 2.78766 -0.00022 0.00000 0.02502 0.02504 2.81270 D8 0.04421 0.00024 0.00000 -0.00481 -0.00483 0.03938 D9 0.55492 -0.00014 0.00000 -0.04779 -0.04790 0.50702 D10 -2.90210 0.00032 0.00000 -0.01672 -0.01674 -2.91885 D11 -1.13128 0.00168 0.00000 -0.02488 -0.02481 -1.15609 D12 -2.76077 -0.00020 0.00000 -0.02836 -0.02844 -2.78922 D13 0.06539 0.00025 0.00000 0.00271 0.00272 0.06810 D14 1.83621 0.00161 0.00000 -0.00545 -0.00535 1.83086 D15 0.08904 -0.00031 0.00000 0.00427 0.00427 0.09331 D16 -3.07080 -0.00001 0.00000 0.00121 0.00120 -3.06961 D17 -3.04536 -0.00062 0.00000 0.00389 0.00391 -3.04146 D18 0.07798 -0.00032 0.00000 0.00083 0.00083 0.07881 D19 -3.12770 -0.00016 0.00000 -0.00039 -0.00038 -3.12808 D20 -0.00009 -0.00011 0.00000 0.00069 0.00070 0.00061 D21 0.00623 0.00017 0.00000 0.00005 0.00004 0.00628 D22 3.13384 0.00022 0.00000 0.00113 0.00112 3.13496 D23 0.44350 0.00035 0.00000 -0.04078 -0.04083 0.40267 D24 -3.08301 -0.00010 0.00000 -0.01188 -0.01189 -3.09491 D25 -2.69104 0.00006 0.00000 -0.04115 -0.04119 -2.73223 D26 0.06563 -0.00039 0.00000 -0.01226 -0.01226 0.05337 D27 0.01317 0.00009 0.00000 -0.00316 -0.00317 0.01000 D28 -3.13296 0.00013 0.00000 -0.00155 -0.00156 -3.13452 D29 -3.10920 -0.00022 0.00000 0.00000 0.00001 -3.10919 D30 0.02786 -0.00018 0.00000 0.00161 0.00162 0.02948 D31 -0.57605 0.00016 0.00000 0.04270 0.04280 -0.53325 D32 2.86851 -0.00021 0.00000 0.01280 0.01283 2.88133 D33 1.18297 -0.00204 0.00000 0.00966 0.00964 1.19261 D34 2.54798 0.00045 0.00000 0.03974 0.03982 2.58780 D35 -0.29064 0.00008 0.00000 0.00984 0.00984 -0.28080 D36 -1.97618 -0.00175 0.00000 0.00670 0.00666 -1.96952 D37 0.87447 0.00091 0.00000 0.03087 0.03088 0.90535 D38 -1.21279 0.00051 0.00000 0.02284 0.02282 -1.18998 D39 3.01754 0.00059 0.00000 0.02591 0.02593 3.04346 D40 -1.83650 0.00068 0.00000 -0.02105 -0.02105 -1.85755 Item Value Threshold Converged? Maximum Force 0.007085 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.091106 0.001800 NO RMS Displacement 0.022255 0.001200 NO Predicted change in Energy= 1.825221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168609 -0.039631 -0.013116 2 6 0 0.288988 -1.238236 -0.605591 3 6 0 1.409442 1.317478 -1.370671 4 1 0 -0.886963 -0.089876 0.807710 5 1 0 -0.084971 -2.195484 -0.256263 6 6 0 1.928255 0.052608 -1.958261 7 6 0 2.010642 2.505712 -1.532204 8 1 0 1.642487 3.422106 -1.096808 9 1 0 2.917781 2.645090 -2.100189 10 6 0 3.091867 -0.046750 -2.615035 11 1 0 3.763753 0.786200 -2.768775 12 1 0 3.456901 -0.969317 -3.043760 13 6 0 1.070931 -1.145730 -1.748056 14 1 0 1.280255 -2.022918 -2.363186 15 6 0 0.171609 1.181962 -0.574780 16 1 0 -0.251761 2.104026 -0.171879 17 8 0 -0.304017 -0.411141 -2.927952 18 16 0 -1.052504 0.778060 -2.496382 19 8 0 -2.404318 0.867776 -2.040933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413179 0.000000 3 C 2.484945 2.893517 0.000000 4 H 1.091930 2.167720 3.464025 0.000000 5 H 2.171133 1.085449 3.976944 2.491749 0.000000 6 C 2.861632 2.486602 1.488061 3.949221 3.464649 7 C 3.679068 4.223725 1.341430 4.539647 5.302912 8 H 4.054390 4.877709 2.135127 4.728565 5.936998 9 H 4.592321 4.921849 2.137717 5.514707 5.987298 10 C 4.171420 3.648786 2.498022 5.248632 4.502573 11 H 4.872281 4.566366 2.789216 5.931940 5.478671 12 H 4.815958 4.006578 3.495819 5.871660 4.671027 13 C 2.402069 1.387523 2.514837 3.388232 2.159524 14 H 3.399334 2.165059 3.487123 4.299775 2.516496 15 C 1.386905 2.423239 1.477849 2.156253 3.402122 16 H 2.151136 3.413390 2.194392 2.485213 4.303572 17 O 2.941535 2.535568 2.889497 3.794497 3.220215 18 S 2.759800 3.072481 2.760322 3.420196 3.846585 19 O 3.151797 3.708017 3.898237 3.366635 4.236506 6 7 8 9 10 6 C 0.000000 7 C 2.491191 0.000000 8 H 3.489596 1.079299 0.000000 9 H 2.778537 1.079321 1.799140 0.000000 10 C 1.339858 2.976010 4.054464 2.746156 0.000000 11 H 2.136385 2.749405 3.774022 2.148987 1.081144 12 H 2.135275 4.056143 5.134912 3.774243 1.080826 13 C 1.488356 3.776596 4.649293 4.231449 2.458372 14 H 2.211713 4.661812 5.602072 4.953883 2.692695 15 C 2.505048 2.459882 2.730245 3.465411 3.768326 16 H 3.485964 2.670263 2.486162 3.749284 4.666337 17 O 2.477580 3.976656 4.672874 4.517270 3.429684 18 S 3.114607 3.646544 4.026507 4.405217 4.227316 19 O 4.409367 4.736402 4.877766 5.611336 5.601250 11 12 13 14 15 11 H 0.000000 12 H 1.803223 0.000000 13 C 3.467781 2.720813 0.000000 14 H 3.771393 2.512179 1.091632 0.000000 15 C 4.227734 4.638643 2.757446 3.833895 0.000000 16 H 4.960331 5.607791 3.846396 4.917375 1.091684 17 O 4.243314 3.803877 1.955060 2.329529 2.881253 18 S 4.823960 4.866999 2.961407 3.647600 2.313902 19 O 6.211401 6.223701 4.027075 4.694256 2.980557 16 17 18 19 16 H 0.000000 17 O 3.731587 0.000000 18 S 2.793330 1.469927 0.000000 19 O 3.107279 2.614134 1.429295 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 -0.566750 -0.387710 1.729998 2 6 0 -0.113771 -1.607046 1.177635 3 6 0 1.048691 0.914152 0.362351 4 1 0 -1.298733 -0.407542 2.540010 5 1 0 -0.504481 -2.550177 1.546484 6 6 0 1.562019 -0.371979 -0.182340 7 6 0 1.666287 2.090705 0.178694 8 1 0 1.301949 3.022678 0.583132 9 1 0 2.584002 2.204368 -0.377916 10 6 0 2.734785 -0.502252 -0.817058 11 1 0 3.418765 0.318587 -0.982186 12 1 0 3.095823 -1.440178 -1.214712 13 6 0 0.687449 -1.554423 0.046044 14 1 0 0.896334 -2.450297 -0.541695 15 6 0 -0.203267 0.814266 1.141237 16 1 0 -0.622221 1.751647 1.512139 17 8 0 -0.659673 -0.836688 -1.175585 18 16 0 -1.401010 0.372159 -0.788555 19 8 0 -2.758820 0.489449 -0.357883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5557550 0.9413691 0.8581652 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 347.6258192854 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-innerdiene\ENDO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010142 -0.000526 -0.003682 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642911008043E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0002 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 -0.000018579 0.000984913 -0.000012016 2 6 0.000694394 -0.000315446 -0.000883081 3 6 -0.000105080 -0.000062550 0.000008992 4 1 -0.000111744 -0.000019611 -0.000061547 5 1 -0.000129350 -0.000005453 -0.000117329 6 6 -0.000563736 -0.000029199 -0.000019557 7 6 -0.000001302 0.000044537 -0.000035536 8 1 0.000001936 -0.000000421 -0.000004309 9 1 -0.000001967 0.000003868 0.000007098 10 6 -0.000005216 -0.000028526 -0.000101326 11 1 0.000010886 0.000003296 0.000014260 12 1 0.000001619 -0.000003649 -0.000013151 13 6 0.000659975 -0.000577037 0.001443449 14 1 -0.000180112 0.000177666 -0.000064284 15 6 0.000585434 -0.000441919 0.000615518 16 1 -0.000073989 -0.000037997 -0.000113086 17 8 -0.000640541 0.001004035 -0.000184783 18 16 -0.000054319 -0.000711604 -0.000279505 19 8 -0.000068311 0.000015094 -0.000199808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443449 RMS 0.000390004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704689 RMS 0.000296424 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.05546 0.00195 0.00780 0.01067 0.01343 Eigenvalues --- 0.01708 0.01823 0.01937 0.01992 0.02115 Eigenvalues --- 0.02430 0.02852 0.03980 0.04398 0.04479 Eigenvalues --- 0.04582 0.06743 0.07871 0.08528 0.08571 Eigenvalues --- 0.08708 0.10183 0.10498 0.10693 0.10805 Eigenvalues --- 0.10942 0.13766 0.13879 0.14877 0.15515 Eigenvalues --- 0.17900 0.18856 0.26001 0.26329 0.26852 Eigenvalues --- 0.26931 0.27261 0.27932 0.27946 0.28090 Eigenvalues --- 0.31439 0.36991 0.37813 0.39121 0.45921 Eigenvalues --- 0.49637 0.57312 0.60480 0.72508 0.75560 Eigenvalues --- 0.77064 Eigenvectors required to have negative eigenvalues: R16 D5 D23 D9 D31 1 0.76149 0.20776 -0.20203 -0.18802 0.17695 D7 D25 R18 D12 D34 1 0.17435 -0.17148 -0.16991 -0.15620 0.14839 RFO step: Lambda0=4.444957630D-05 Lambda=-2.14549133D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00552780 RMS(Int)= 0.00001935 Iteration 2 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67052 0.00060 0.00000 -0.00204 -0.00204 2.66848 R2 2.06345 0.00003 0.00000 0.00007 0.00007 2.06352 R3 2.62087 -0.00053 0.00000 0.00197 0.00197 2.62284 R4 2.05120 0.00001 0.00000 -0.00006 -0.00006 2.05114 R5 2.62204 -0.00085 0.00000 0.00186 0.00186 2.62390 R6 2.81203 -0.00013 0.00000 -0.00011 -0.00011 2.81191 R7 2.53493 0.00005 0.00000 -0.00008 -0.00008 2.53486 R8 2.79273 -0.00029 0.00000 -0.00003 -0.00003 2.79270 R9 2.53196 0.00006 0.00000 -0.00002 -0.00002 2.53194 R10 2.81259 -0.00024 0.00000 0.00043 0.00043 2.81302 R11 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R12 2.03962 0.00000 0.00000 -0.00004 -0.00004 2.03958 R13 2.04307 0.00001 0.00000 0.00005 0.00005 2.04312 R14 2.04246 0.00001 0.00000 0.00000 0.00000 2.04247 R15 2.06289 -0.00014 0.00000 -0.00014 -0.00014 2.06275 R16 3.69453 0.00105 0.00000 -0.02216 -0.02216 3.67237 R17 2.06298 -0.00005 0.00000 0.00004 0.00004 2.06302 R18 2.77776 -0.00064 0.00000 0.00271 0.00271 2.78047 R19 2.70098 0.00000 0.00000 0.00070 0.00070 2.70167 A1 2.08192 -0.00001 0.00000 0.00089 0.00089 2.08280 A2 2.09191 -0.00001 0.00000 -0.00088 -0.00088 2.09103 A3 2.10173 0.00002 0.00000 -0.00031 -0.00031 2.10143 A4 2.09613 0.00006 0.00000 0.00116 0.00116 2.09729 A5 2.06138 -0.00001 0.00000 -0.00092 -0.00093 2.06045 A6 2.11524 -0.00005 0.00000 -0.00067 -0.00067 2.11457 A7 2.15212 0.00008 0.00000 0.00037 0.00037 2.15249 A8 2.01168 -0.00015 0.00000 -0.00092 -0.00092 2.01075 A9 2.11937 0.00007 0.00000 0.00056 0.00056 2.11993 A10 2.16443 -0.00008 0.00000 0.00057 0.00057 2.16501 A11 2.01283 0.00024 0.00000 -0.00064 -0.00065 2.01219 A12 2.10572 -0.00016 0.00000 0.00012 0.00012 2.10584 A13 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A14 2.15848 0.00001 0.00000 0.00002 0.00002 2.15850 A15 1.97071 -0.00001 0.00000 -0.00002 -0.00002 1.97068 A16 2.15590 -0.00001 0.00000 -0.00013 -0.00013 2.15576 A17 2.15441 0.00001 0.00000 0.00012 0.00012 2.15454 A18 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A19 2.08816 -0.00003 0.00000 -0.00075 -0.00075 2.08740 A20 2.11585 0.00013 0.00000 -0.00028 -0.00028 2.11557 A21 1.69677 0.00023 0.00000 0.00403 0.00403 1.70079 A22 2.04535 -0.00007 0.00000 0.00042 0.00042 2.04577 A23 1.58814 0.00013 0.00000 -0.00147 -0.00147 1.58667 A24 1.66766 -0.00045 0.00000 -0.00050 -0.00050 1.66716 A25 2.09941 0.00009 0.00000 -0.00109 -0.00111 2.09830 A26 2.09365 -0.00001 0.00000 -0.00090 -0.00090 2.09275 A27 2.03324 0.00000 0.00000 -0.00016 -0.00017 2.03307 A28 2.07704 0.00170 0.00000 0.00404 0.00404 2.08108 A29 2.24713 -0.00004 0.00000 -0.00217 -0.00217 2.24495 D1 0.01771 -0.00008 0.00000 -0.00004 -0.00003 0.01767 D2 3.00641 -0.00005 0.00000 -0.00324 -0.00324 3.00317 D3 -2.99209 -0.00011 0.00000 0.00257 0.00258 -2.98951 D4 -0.00338 -0.00008 0.00000 -0.00063 -0.00063 -0.00401 D5 -0.46221 0.00018 0.00000 -0.00731 -0.00731 -0.46951 D6 3.04766 -0.00004 0.00000 -0.00055 -0.00055 3.04711 D7 2.81270 0.00016 0.00000 -0.00476 -0.00476 2.80794 D8 0.03938 -0.00007 0.00000 0.00200 0.00199 0.04138 D9 0.50702 -0.00014 0.00000 0.00575 0.00575 0.51277 D10 -2.91885 -0.00006 0.00000 0.00332 0.00332 -2.91553 D11 -1.15609 -0.00042 0.00000 0.00524 0.00525 -1.15085 D12 -2.78922 -0.00010 0.00000 0.00267 0.00268 -2.78654 D13 0.06810 -0.00002 0.00000 0.00025 0.00025 0.06835 D14 1.83086 -0.00038 0.00000 0.00217 0.00217 1.83303 D15 0.09331 0.00005 0.00000 -0.00551 -0.00551 0.08780 D16 -3.06961 -0.00001 0.00000 -0.00297 -0.00297 -3.07258 D17 -3.04146 0.00008 0.00000 -0.00700 -0.00700 -3.04845 D18 0.07881 0.00002 0.00000 -0.00446 -0.00446 0.07435 D19 -3.12808 0.00001 0.00000 -0.00059 -0.00059 -3.12867 D20 0.00061 0.00001 0.00000 -0.00091 -0.00091 -0.00030 D21 0.00628 -0.00002 0.00000 0.00098 0.00098 0.00726 D22 3.13496 -0.00002 0.00000 0.00067 0.00067 3.13563 D23 0.40267 -0.00016 0.00000 0.00964 0.00964 0.41231 D24 -3.09491 0.00005 0.00000 0.00296 0.00296 -3.09194 D25 -2.73223 -0.00014 0.00000 0.00818 0.00818 -2.72406 D26 0.05337 0.00008 0.00000 0.00150 0.00150 0.05488 D27 0.01000 -0.00002 0.00000 0.00105 0.00105 0.01104 D28 -3.13452 -0.00002 0.00000 0.00093 0.00093 -3.13359 D29 -3.10919 0.00004 0.00000 -0.00161 -0.00161 -3.11081 D30 0.02948 0.00004 0.00000 -0.00173 -0.00173 0.02775 D31 -0.53325 0.00010 0.00000 -0.00297 -0.00297 -0.53622 D32 2.88133 -0.00001 0.00000 -0.00054 -0.00054 2.88079 D33 1.19261 0.00044 0.00000 0.00075 0.00075 1.19337 D34 2.58780 0.00005 0.00000 -0.00052 -0.00052 2.58728 D35 -0.28080 -0.00006 0.00000 0.00191 0.00191 -0.27889 D36 -1.96952 0.00038 0.00000 0.00320 0.00320 -1.96632 D37 0.90535 -0.00031 0.00000 -0.00997 -0.00998 0.89537 D38 -1.18998 -0.00032 0.00000 -0.00936 -0.00936 -1.19934 D39 3.04346 -0.00023 0.00000 -0.00958 -0.00958 3.03388 D40 -1.85755 -0.00044 0.00000 0.00271 0.00271 -1.85484 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.027088 0.001800 NO RMS Displacement 0.005530 0.001200 NO Predicted change in Energy= 1.150949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169047 -0.037986 -0.013683 2 6 0 0.288992 -1.236287 -0.603852 3 6 0 1.410434 1.318360 -1.370501 4 1 0 -0.887733 -0.086454 0.807005 5 1 0 -0.083910 -2.193783 -0.254169 6 6 0 1.927935 0.053409 -1.958922 7 6 0 2.014337 2.505705 -1.528096 8 1 0 1.646496 3.422036 -1.092345 9 1 0 2.923689 2.644317 -2.092682 10 6 0 3.090050 -0.046880 -2.618178 11 1 0 3.762427 0.785534 -2.772868 12 1 0 3.453358 -0.969594 -3.048055 13 6 0 1.068549 -1.143809 -1.749142 14 1 0 1.275746 -2.021079 -2.364746 15 6 0 0.169133 1.183208 -0.579998 16 1 0 -0.255401 2.105472 -0.178729 17 8 0 -0.294760 -0.409287 -2.923200 18 16 0 -1.052673 0.775610 -2.491351 19 8 0 -2.407854 0.853442 -2.042619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412099 0.000000 3 C 2.485033 2.893372 0.000000 4 H 1.091965 2.167329 3.463612 0.000000 5 H 2.170840 1.085419 3.976733 2.492602 0.000000 6 C 2.861755 2.487099 1.488001 3.949418 3.464617 7 C 3.678447 4.222978 1.341388 4.538060 5.301954 8 H 4.053574 4.876619 2.135076 4.726452 5.935846 9 H 4.591514 4.921110 2.137673 5.512915 5.986067 10 C 4.171952 3.649400 2.498337 5.249400 4.502416 11 H 4.873169 4.566962 2.789696 5.932945 5.478547 12 H 4.816339 4.007301 3.496063 5.872520 4.670834 13 C 2.401313 1.388507 2.514464 3.388057 2.159989 14 H 3.398174 2.165718 3.486907 4.299236 2.516550 15 C 1.387946 2.422579 1.477832 2.157032 3.402098 16 H 2.151536 3.412395 2.194281 2.485167 4.303335 17 O 2.935806 2.530627 2.881549 3.790814 3.217548 18 S 2.753465 3.067645 2.760033 3.413138 3.841977 19 O 3.150155 3.702701 3.904769 3.363708 4.229048 6 7 8 9 10 6 C 0.000000 7 C 2.491351 0.000000 8 H 3.489672 1.079282 0.000000 9 H 2.778889 1.079302 1.799095 0.000000 10 C 1.339846 2.976764 4.055292 2.747064 0.000000 11 H 2.136323 2.750321 3.775243 2.149700 1.081172 12 H 2.135336 4.056940 5.135754 3.775400 1.080828 13 C 1.488584 3.776549 4.648908 4.231957 2.458646 14 H 2.212136 4.662325 5.602139 4.955366 2.693212 15 C 2.504249 2.460216 2.730833 3.465635 3.768162 16 H 3.485255 2.670708 2.487016 3.749691 4.666429 17 O 2.466636 3.971828 4.668998 4.513609 3.417794 18 S 3.112729 3.650704 4.030670 4.411627 4.225486 19 O 4.409776 4.748735 4.892694 5.624508 5.600785 11 12 13 14 15 11 H 0.000000 12 H 1.803255 0.000000 13 C 3.468048 2.721183 0.000000 14 H 3.771899 2.512871 1.091560 0.000000 15 C 4.228307 4.638102 2.755151 3.831106 0.000000 16 H 4.961323 5.607490 3.844068 4.914418 1.091703 17 O 4.232134 3.791822 1.943334 2.318671 2.870860 18 S 4.823333 4.864152 2.955440 3.641296 2.304825 19 O 6.213714 6.219981 4.020015 4.683540 2.981421 16 17 18 19 16 H 0.000000 17 O 3.722591 0.000000 18 S 2.784312 1.471363 0.000000 19 O 3.110421 2.614398 1.429662 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 -0.571189 -0.375194 1.729458 2 6 0 -0.121390 -1.598290 1.185634 3 6 0 1.052203 0.913848 0.358926 4 1 0 -1.304670 -0.386923 2.538319 5 1 0 -0.514932 -2.538572 1.558633 6 6 0 1.560396 -0.376678 -0.179989 7 6 0 1.676872 2.086535 0.174760 8 1 0 1.315607 3.021591 0.574768 9 1 0 2.597904 2.193681 -0.377610 10 6 0 2.732106 -0.515029 -0.814924 11 1 0 3.419742 0.302026 -0.983772 12 1 0 3.088639 -1.456211 -1.208941 13 6 0 0.679255 -1.553800 0.052083 14 1 0 0.883639 -2.453167 -0.531757 15 6 0 -0.204557 0.822246 1.131034 16 1 0 -0.621811 1.762971 1.495384 17 8 0 -0.652055 -0.836936 -1.168682 18 16 0 -1.399106 0.372157 -0.787999 19 8 0 -2.760520 0.484220 -0.366185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5598605 0.9418715 0.8586402 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 347.7612547500 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-innerdiene\ENDO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002451 0.000622 0.001269 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644096353960E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0002 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 -0.000009371 -0.000146090 0.000062164 2 6 -0.000049687 0.000035736 0.000066816 3 6 0.000025775 -0.000005772 -0.000022557 4 1 -0.000006433 -0.000006261 -0.000001103 5 1 -0.000016052 -0.000003473 -0.000008283 6 6 -0.000026266 -0.000000359 0.000049964 7 6 -0.000005460 0.000001770 -0.000006718 8 1 -0.000000157 0.000000898 -0.000000022 9 1 0.000000416 0.000001119 -0.000001272 10 6 -0.000006857 0.000005755 -0.000021336 11 1 0.000000020 0.000000285 -0.000002745 12 1 0.000000901 -0.000000089 0.000000352 13 6 0.000071630 0.000015779 -0.000073971 14 1 -0.000004054 0.000017493 -0.000003177 15 6 -0.000027713 0.000087029 -0.000045676 16 1 0.000003735 0.000009434 0.000009170 17 8 0.000046349 -0.000153203 -0.000000198 18 16 -0.000013781 0.000135832 -0.000045151 19 8 0.000017005 0.000004114 0.000043744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153203 RMS 0.000043782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110625 RMS 0.000033017 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.05691 0.00157 0.00854 0.01068 0.01372 Eigenvalues --- 0.01703 0.01815 0.01934 0.01990 0.02118 Eigenvalues --- 0.02460 0.02852 0.03971 0.04412 0.04517 Eigenvalues --- 0.04693 0.06759 0.07910 0.08528 0.08573 Eigenvalues --- 0.08715 0.10192 0.10497 0.10693 0.10806 Eigenvalues --- 0.10939 0.13766 0.13887 0.14877 0.15518 Eigenvalues --- 0.17902 0.18879 0.26001 0.26338 0.26852 Eigenvalues --- 0.26931 0.27262 0.27932 0.27946 0.28091 Eigenvalues --- 0.32092 0.36991 0.37816 0.39121 0.45922 Eigenvalues --- 0.49632 0.57307 0.60551 0.72477 0.75560 Eigenvalues --- 0.77062 Eigenvectors required to have negative eigenvalues: R16 D5 D23 D9 D25 1 0.76674 0.20658 -0.20506 -0.18763 -0.17439 D31 R18 D7 D12 D34 1 0.17257 -0.17151 0.16729 -0.14709 0.13990 RFO step: Lambda0=9.196258003D-08 Lambda=-9.46387038D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240038 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66848 -0.00006 0.00000 0.00003 0.00003 2.66851 R2 2.06352 0.00000 0.00000 0.00000 0.00000 2.06351 R3 2.62284 0.00011 0.00000 0.00005 0.00005 2.62289 R4 2.05114 0.00001 0.00000 0.00005 0.00005 2.05119 R5 2.62390 0.00008 0.00000 -0.00002 -0.00002 2.62388 R6 2.81191 0.00001 0.00000 -0.00004 -0.00004 2.81188 R7 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R8 2.79270 0.00005 0.00000 -0.00002 -0.00002 2.79268 R9 2.53194 0.00001 0.00000 0.00005 0.00005 2.53199 R10 2.81302 -0.00002 0.00000 -0.00010 -0.00010 2.81292 R11 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R12 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R13 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R14 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R15 2.06275 -0.00001 0.00000 -0.00005 -0.00005 2.06270 R16 3.67237 -0.00004 0.00000 0.00065 0.00065 3.67302 R17 2.06302 0.00001 0.00000 0.00001 0.00001 2.06303 R18 2.78047 0.00011 0.00000 0.00009 0.00009 2.78056 R19 2.70167 0.00000 0.00000 0.00001 0.00001 2.70168 A1 2.08280 0.00001 0.00000 -0.00001 -0.00001 2.08279 A2 2.09103 -0.00003 0.00000 -0.00008 -0.00008 2.09094 A3 2.10143 0.00002 0.00000 0.00005 0.00005 2.10148 A4 2.09729 -0.00002 0.00000 -0.00007 -0.00007 2.09721 A5 2.06045 0.00003 0.00000 0.00010 0.00010 2.06055 A6 2.11457 -0.00001 0.00000 -0.00011 -0.00011 2.11446 A7 2.15249 0.00000 0.00000 0.00005 0.00005 2.15254 A8 2.01075 0.00001 0.00000 0.00001 0.00001 2.01076 A9 2.11993 -0.00001 0.00000 -0.00006 -0.00006 2.11987 A10 2.16501 0.00000 0.00000 -0.00008 -0.00008 2.16493 A11 2.01219 -0.00001 0.00000 0.00016 0.00016 2.01235 A12 2.10584 0.00001 0.00000 -0.00007 -0.00007 2.10577 A13 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A14 2.15850 0.00000 0.00000 0.00004 0.00004 2.15854 A15 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A16 2.15576 0.00000 0.00000 0.00002 0.00002 2.15578 A17 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15452 A18 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A19 2.08740 0.00001 0.00000 0.00030 0.00030 2.08771 A20 2.11557 -0.00003 0.00000 -0.00003 -0.00003 2.11554 A21 1.70079 0.00004 0.00000 -0.00031 -0.00031 1.70048 A22 2.04577 0.00003 0.00000 0.00000 0.00000 2.04577 A23 1.58667 -0.00006 0.00000 -0.00012 -0.00012 1.58656 A24 1.66716 0.00001 0.00000 -0.00055 -0.00055 1.66661 A25 2.09830 -0.00001 0.00000 -0.00010 -0.00010 2.09820 A26 2.09275 0.00001 0.00000 0.00005 0.00005 2.09279 A27 2.03307 0.00000 0.00000 0.00007 0.00007 2.03314 A28 2.08108 -0.00009 0.00000 -0.00017 -0.00017 2.08092 A29 2.24495 0.00003 0.00000 0.00002 0.00002 2.24497 D1 0.01767 0.00001 0.00000 -0.00027 -0.00027 0.01740 D2 3.00317 0.00001 0.00000 -0.00089 -0.00089 3.00228 D3 -2.98951 0.00003 0.00000 0.00009 0.00009 -2.98942 D4 -0.00401 0.00002 0.00000 -0.00053 -0.00053 -0.00454 D5 -0.46951 0.00000 0.00000 -0.00008 -0.00008 -0.46959 D6 3.04711 0.00000 0.00000 -0.00014 -0.00014 3.04697 D7 2.80794 0.00001 0.00000 0.00029 0.00029 2.80824 D8 0.04138 0.00001 0.00000 0.00023 0.00023 0.04161 D9 0.51277 -0.00001 0.00000 -0.00056 -0.00056 0.51220 D10 -2.91553 0.00001 0.00000 0.00056 0.00056 -2.91496 D11 -1.15085 0.00004 0.00000 -0.00030 -0.00030 -1.15115 D12 -2.78654 -0.00002 0.00000 -0.00119 -0.00119 -2.78773 D13 0.06835 0.00000 0.00000 -0.00007 -0.00007 0.06829 D14 1.83303 0.00003 0.00000 -0.00093 -0.00093 1.83210 D15 0.08780 0.00000 0.00000 -0.00395 -0.00395 0.08386 D16 -3.07258 0.00001 0.00000 -0.00291 -0.00291 -3.07548 D17 -3.04845 0.00000 0.00000 -0.00381 -0.00381 -3.05226 D18 0.07435 0.00001 0.00000 -0.00277 -0.00277 0.07159 D19 -3.12867 0.00000 0.00000 -0.00006 -0.00006 -3.12873 D20 -0.00030 0.00000 0.00000 -0.00013 -0.00013 -0.00043 D21 0.00726 0.00000 0.00000 -0.00020 -0.00020 0.00706 D22 3.13563 0.00000 0.00000 -0.00027 -0.00027 3.13536 D23 0.41231 0.00000 0.00000 0.00183 0.00183 0.41414 D24 -3.09194 0.00000 0.00000 0.00189 0.00189 -3.09006 D25 -2.72406 -0.00001 0.00000 0.00197 0.00197 -2.72209 D26 0.05488 0.00000 0.00000 0.00202 0.00202 0.05690 D27 0.01104 0.00000 0.00000 0.00036 0.00036 0.01140 D28 -3.13359 0.00001 0.00000 0.00028 0.00028 -3.13331 D29 -3.11081 -0.00001 0.00000 -0.00074 -0.00074 -3.11155 D30 0.02775 -0.00001 0.00000 -0.00082 -0.00082 0.02693 D31 -0.53622 0.00000 0.00000 0.00229 0.00229 -0.53393 D32 2.88079 -0.00001 0.00000 0.00122 0.00122 2.88201 D33 1.19337 0.00001 0.00000 0.00189 0.00189 1.19526 D34 2.58728 0.00002 0.00000 0.00329 0.00329 2.59057 D35 -0.27889 0.00000 0.00000 0.00222 0.00222 -0.27667 D36 -1.96632 0.00002 0.00000 0.00290 0.00290 -1.96342 D37 0.89537 0.00009 0.00000 0.00344 0.00344 0.89881 D38 -1.19934 0.00009 0.00000 0.00318 0.00318 -1.19616 D39 3.03388 0.00007 0.00000 0.00323 0.00323 3.03711 D40 -1.85484 0.00010 0.00000 -0.00076 -0.00076 -1.85559 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008320 0.001800 NO RMS Displacement 0.002401 0.001200 NO Predicted change in Energy=-4.272128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169666 -0.037745 -0.013441 2 6 0 0.289542 -1.236238 -0.602354 3 6 0 1.410419 1.318214 -1.369837 4 1 0 -0.889303 -0.086015 0.806424 5 1 0 -0.083269 -2.193665 -0.252308 6 6 0 1.927715 0.053410 -1.958702 7 6 0 2.015116 2.505355 -1.525966 8 1 0 1.647312 3.421549 -1.089883 9 1 0 2.925128 2.643923 -2.089495 10 6 0 3.088360 -0.046067 -2.620719 11 1 0 3.759656 0.786873 -2.777270 12 1 0 3.451462 -0.968617 -3.051130 13 6 0 1.069517 -1.144327 -1.747391 14 1 0 1.277145 -2.021947 -2.362304 15 6 0 0.168418 1.183191 -0.580431 16 1 0 -0.256998 2.105580 -0.180377 17 8 0 -0.294608 -0.412329 -2.922647 18 16 0 -1.050692 0.774893 -2.493825 19 8 0 -2.405487 0.855897 -2.044472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412117 0.000000 3 C 2.484976 2.893202 0.000000 4 H 1.091964 2.167335 3.463624 0.000000 5 H 2.170832 1.085443 3.976590 2.492547 0.000000 6 C 2.862054 2.487264 1.487980 3.949803 3.464849 7 C 3.678092 4.222580 1.341394 4.537718 5.301529 8 H 4.053005 4.876085 2.135067 4.725822 5.935239 9 H 4.591197 4.920727 2.137698 5.512602 5.985646 10 C 4.172852 3.650163 2.498289 5.250590 4.503418 11 H 4.874251 4.567815 2.789643 5.934443 5.479700 12 H 4.817328 4.008225 3.496026 5.873836 4.672095 13 C 2.401391 1.388495 2.514531 3.388062 2.159930 14 H 3.398157 2.165669 3.487036 4.299089 2.516406 15 C 1.387971 2.422558 1.477823 2.157087 3.402083 16 H 2.151590 3.412406 2.194321 2.485291 4.303355 17 O 2.935882 2.530576 2.883247 3.790266 3.216914 18 S 2.754794 3.068964 2.759641 3.414506 3.843520 19 O 3.150013 3.704040 3.902565 3.363573 4.231356 6 7 8 9 10 6 C 0.000000 7 C 2.491372 0.000000 8 H 3.489675 1.079286 0.000000 9 H 2.778974 1.079300 1.799094 0.000000 10 C 1.339873 2.976590 4.055174 2.746796 0.000000 11 H 2.136360 2.749976 3.775022 2.148978 1.081173 12 H 2.135356 4.056809 5.135660 3.775210 1.080831 13 C 1.488532 3.776687 4.649020 4.232158 2.458577 14 H 2.212067 4.662673 5.602475 4.955866 2.692838 15 C 2.504229 2.460172 2.730735 3.465611 3.768277 16 H 3.485228 2.670755 2.487041 3.749729 4.666505 17 O 2.466743 3.974723 4.672119 4.516804 3.416106 18 S 3.110917 3.651086 4.031757 4.411791 4.221591 19 O 4.407719 4.746714 4.890705 5.622679 5.597138 11 12 13 14 15 11 H 0.000000 12 H 1.803254 0.000000 13 C 3.468001 2.721080 0.000000 14 H 3.771542 2.512298 1.091533 0.000000 15 C 4.228494 4.638212 2.755198 3.831091 0.000000 16 H 4.961488 5.607548 3.844095 4.914354 1.091706 17 O 4.230399 3.789328 1.943679 2.318461 2.871594 18 S 4.818707 4.860022 2.955649 3.641214 2.305214 19 O 6.208925 6.216596 4.020548 4.684526 2.979182 16 17 18 19 16 H 0.000000 17 O 3.723080 0.000000 18 S 2.784371 1.471410 0.000000 19 O 3.106858 2.614460 1.429667 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 -0.571840 -0.374061 1.730292 2 6 0 -0.121192 -1.597573 1.188066 3 6 0 1.051895 0.913917 0.359270 4 1 0 -1.306024 -0.385225 2.538522 5 1 0 -0.514649 -2.537595 1.561882 6 6 0 1.559591 -0.376727 -0.179773 7 6 0 1.677410 2.086297 0.175984 8 1 0 1.316395 3.021413 0.576092 9 1 0 2.598936 2.193118 -0.375619 10 6 0 2.729693 -0.514697 -0.817804 11 1 0 3.416334 0.302700 -0.989043 12 1 0 3.085813 -1.455913 -1.212124 13 6 0 0.679537 -1.554151 0.054547 14 1 0 0.884066 -2.454087 -0.528314 15 6 0 -0.205334 0.822843 1.130659 16 1 0 -0.623235 1.763847 1.493554 17 8 0 -0.652876 -0.840129 -1.167227 18 16 0 -1.397764 0.371386 -0.789838 19 8 0 -2.758620 0.486941 -0.367147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583835 0.9422653 0.8591831 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 347.7647072759 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-innerdiene\ENDO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000310 0.000039 0.000099 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644073263913E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0002 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 -0.000014102 -0.000046824 -0.000015414 2 6 -0.000039461 0.000006281 0.000006759 3 6 0.000022795 0.000004060 -0.000003055 4 1 0.000004373 -0.000000478 0.000003818 5 1 -0.000001640 0.000001038 0.000001806 6 6 -0.000004598 0.000001556 0.000000978 7 6 -0.000004314 -0.000000329 -0.000009808 8 1 0.000000162 -0.000000266 0.000000510 9 1 -0.000001103 0.000000552 -0.000001440 10 6 0.000000184 0.000000311 0.000004232 11 1 0.000000128 0.000000450 -0.000000261 12 1 -0.000000009 -0.000000235 -0.000000438 13 6 0.000023615 0.000002887 0.000004867 14 1 0.000015027 -0.000004302 0.000003373 15 6 0.000022721 0.000043577 -0.000017029 16 1 0.000004558 0.000001653 0.000010648 17 8 0.000009068 -0.000026816 -0.000041203 18 16 -0.000008818 0.000014993 0.000073015 19 8 -0.000028588 0.000001891 -0.000021355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073015 RMS 0.000017828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061332 RMS 0.000016641 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.05401 0.00060 0.00889 0.01064 0.01353 Eigenvalues --- 0.01698 0.01804 0.01931 0.01990 0.02111 Eigenvalues --- 0.02536 0.02873 0.03933 0.04415 0.04523 Eigenvalues --- 0.04962 0.06773 0.07940 0.08528 0.08579 Eigenvalues --- 0.08765 0.10197 0.10498 0.10694 0.10807 Eigenvalues --- 0.10940 0.13769 0.13995 0.14876 0.15524 Eigenvalues --- 0.17904 0.19178 0.26003 0.26344 0.26852 Eigenvalues --- 0.26931 0.27263 0.27937 0.27948 0.28091 Eigenvalues --- 0.32579 0.36993 0.37827 0.39129 0.45925 Eigenvalues --- 0.49627 0.57309 0.60591 0.72422 0.75559 Eigenvalues --- 0.77059 Eigenvectors required to have negative eigenvalues: R16 D23 D5 D9 D25 1 0.77020 -0.20880 0.20531 -0.18811 -0.17889 D31 R18 D7 D12 D34 1 0.16823 -0.16738 0.16552 -0.14414 0.13432 RFO step: Lambda0=3.916415803D-13 Lambda=-2.03215749D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047193 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66851 -0.00001 0.00000 -0.00009 -0.00009 2.66842 R2 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R3 2.62289 0.00005 0.00000 0.00012 0.00012 2.62300 R4 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R5 2.62388 0.00001 0.00000 0.00006 0.00006 2.62393 R6 2.81188 -0.00002 0.00000 -0.00003 -0.00003 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53486 R8 2.79268 0.00000 0.00000 0.00003 0.00003 2.79271 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53200 R10 2.81292 0.00001 0.00000 -0.00001 -0.00001 2.81291 R11 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R12 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R13 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R16 3.67302 0.00001 0.00000 -0.00010 -0.00010 3.67292 R17 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R18 2.78056 0.00005 0.00000 0.00015 0.00015 2.78071 R19 2.70168 0.00002 0.00000 0.00004 0.00004 2.70172 A1 2.08279 -0.00001 0.00000 0.00003 0.00003 2.08282 A2 2.09094 0.00001 0.00000 0.00004 0.00004 2.09098 A3 2.10148 0.00000 0.00000 -0.00005 -0.00005 2.10143 A4 2.09721 0.00001 0.00000 0.00004 0.00004 2.09726 A5 2.06055 -0.00002 0.00000 -0.00003 -0.00003 2.06052 A6 2.11446 0.00001 0.00000 0.00002 0.00002 2.11447 A7 2.15254 0.00001 0.00000 0.00002 0.00002 2.15256 A8 2.01076 -0.00002 0.00000 -0.00004 -0.00004 2.01072 A9 2.11987 0.00001 0.00000 0.00002 0.00002 2.11989 A10 2.16493 -0.00001 0.00000 -0.00002 -0.00002 2.16491 A11 2.01235 0.00002 0.00000 0.00003 0.00003 2.01238 A12 2.10577 -0.00001 0.00000 -0.00001 -0.00001 2.10576 A13 2.15390 0.00000 0.00000 0.00000 0.00000 2.15391 A14 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A15 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A16 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A17 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A18 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A19 2.08771 0.00001 0.00000 0.00005 0.00005 2.08776 A20 2.11554 0.00002 0.00000 0.00000 0.00000 2.11554 A21 1.70048 -0.00004 0.00000 -0.00017 -0.00017 1.70031 A22 2.04577 -0.00002 0.00000 -0.00009 -0.00009 2.04567 A23 1.58656 0.00003 0.00000 0.00002 0.00002 1.58658 A24 1.66661 0.00001 0.00000 0.00030 0.00030 1.66691 A25 2.09820 0.00000 0.00000 0.00006 0.00006 2.09826 A26 2.09279 0.00000 0.00000 -0.00008 -0.00008 2.09271 A27 2.03314 0.00000 0.00000 -0.00004 -0.00004 2.03310 A28 2.08092 -0.00002 0.00000 -0.00017 -0.00017 2.08075 A29 2.24497 -0.00001 0.00000 -0.00013 -0.00013 2.24485 D1 0.01740 0.00000 0.00000 0.00025 0.00025 0.01766 D2 3.00228 0.00001 0.00000 0.00044 0.00044 3.00271 D3 -2.98942 -0.00002 0.00000 0.00009 0.00009 -2.98932 D4 -0.00454 -0.00001 0.00000 0.00028 0.00028 -0.00427 D5 -0.46959 0.00001 0.00000 0.00006 0.00006 -0.46953 D6 3.04697 0.00001 0.00000 0.00026 0.00026 3.04723 D7 2.80824 0.00000 0.00000 -0.00011 -0.00011 2.80813 D8 0.04161 -0.00001 0.00000 0.00009 0.00009 0.04170 D9 0.51220 -0.00001 0.00000 -0.00025 -0.00025 0.51195 D10 -2.91496 -0.00001 0.00000 -0.00044 -0.00044 -2.91540 D11 -1.15115 -0.00002 0.00000 -0.00019 -0.00019 -1.15133 D12 -2.78773 0.00000 0.00000 -0.00007 -0.00007 -2.78780 D13 0.06829 0.00000 0.00000 -0.00025 -0.00025 0.06804 D14 1.83210 -0.00002 0.00000 0.00000 0.00000 1.83210 D15 0.08386 0.00000 0.00000 0.00050 0.00050 0.08436 D16 -3.07548 0.00000 0.00000 0.00060 0.00060 -3.07488 D17 -3.05226 -0.00001 0.00000 0.00032 0.00032 -3.05194 D18 0.07159 -0.00001 0.00000 0.00042 0.00042 0.07200 D19 -3.12873 0.00000 0.00000 -0.00006 -0.00006 -3.12878 D20 -0.00043 0.00000 0.00000 -0.00004 -0.00004 -0.00047 D21 0.00706 0.00000 0.00000 0.00014 0.00014 0.00720 D22 3.13536 0.00000 0.00000 0.00015 0.00015 3.13551 D23 0.41414 -0.00001 0.00000 -0.00043 -0.00043 0.41372 D24 -3.09006 -0.00001 0.00000 -0.00063 -0.00063 -3.09068 D25 -2.72209 -0.00001 0.00000 -0.00060 -0.00060 -2.72269 D26 0.05690 -0.00001 0.00000 -0.00080 -0.00080 0.05609 D27 0.01140 0.00000 0.00000 0.00006 0.00006 0.01146 D28 -3.13331 0.00000 0.00000 0.00006 0.00006 -3.13325 D29 -3.11155 0.00000 0.00000 -0.00004 -0.00004 -3.11159 D30 0.02693 0.00000 0.00000 -0.00004 -0.00004 0.02689 D31 -0.53393 0.00001 0.00000 -0.00013 -0.00013 -0.53406 D32 2.88201 0.00000 0.00000 0.00004 0.00004 2.88205 D33 1.19526 -0.00002 0.00000 -0.00031 -0.00031 1.19495 D34 2.59057 0.00001 0.00000 -0.00003 -0.00003 2.59054 D35 -0.27667 0.00000 0.00000 0.00013 0.00013 -0.27654 D36 -1.96342 -0.00002 0.00000 -0.00021 -0.00021 -1.96364 D37 0.89881 -0.00004 0.00000 -0.00074 -0.00074 0.89807 D38 -1.19616 -0.00005 0.00000 -0.00078 -0.00078 -1.19694 D39 3.03711 -0.00003 0.00000 -0.00071 -0.00071 3.03641 D40 -1.85559 -0.00006 0.00000 -0.00055 -0.00055 -1.85615 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001618 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-1.016077D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,4) 1.092 -DE/DX = 0.0 ! ! R3 R(1,15) 1.388 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3885 -DE/DX = 0.0 ! ! R6 R(3,6) 1.488 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3414 -DE/DX = 0.0 ! ! R8 R(3,15) 1.4778 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3399 -DE/DX = 0.0 ! ! R10 R(6,13) 1.4885 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0793 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0793 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0812 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0808 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0915 -DE/DX = 0.0 ! ! R16 R(13,17) 1.9437 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0917 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4714 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3351 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.8023 -DE/DX = 0.0 ! ! A3 A(4,1,15) 120.4059 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.1615 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.061 -DE/DX = 0.0 ! ! A6 A(5,2,13) 121.1494 -DE/DX = 0.0 ! ! A7 A(6,3,7) 123.3317 -DE/DX = 0.0 ! ! A8 A(6,3,15) 115.2081 -DE/DX = 0.0 ! ! A9 A(7,3,15) 121.4594 -DE/DX = 0.0 ! ! A10 A(3,6,10) 124.0412 -DE/DX = 0.0 ! ! A11 A(3,6,13) 115.2991 -DE/DX = 0.0 ! ! A12 A(10,6,13) 120.6519 -DE/DX = 0.0 ! ! A13 A(3,7,8) 123.4094 -DE/DX = 0.0 ! ! A14 A(3,7,9) 123.6752 -DE/DX = 0.0 ! ! A15 A(8,7,9) 112.9115 -DE/DX = 0.0 ! ! A16 A(6,10,11) 123.5173 -DE/DX = 0.0 ! ! A17 A(6,10,12) 123.4451 -DE/DX = 0.0 ! ! A18 A(11,10,12) 113.0374 -DE/DX = 0.0 ! ! A19 A(2,13,6) 119.6169 -DE/DX = 0.0 ! ! A20 A(2,13,14) 121.2117 -DE/DX = 0.0 ! ! A21 A(2,13,17) 97.4303 -DE/DX = 0.0 ! ! A22 A(6,13,14) 117.2138 -DE/DX = 0.0 ! ! A23 A(6,13,17) 90.9031 -DE/DX = 0.0 ! ! A24 A(14,13,17) 95.4897 -DE/DX = 0.0 ! ! A25 A(1,15,3) 120.218 -DE/DX = 0.0 ! ! A26 A(1,15,16) 119.9082 -DE/DX = 0.0 ! ! A27 A(3,15,16) 116.4904 -DE/DX = 0.0 ! ! A28 A(13,17,18) 119.2277 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6276 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.9972 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 172.0178 -DE/DX = 0.0 ! ! D3 D(15,1,2,5) -171.2809 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) -0.2603 -DE/DX = 0.0 ! ! D5 D(2,1,15,3) -26.9057 -DE/DX = 0.0 ! ! D6 D(2,1,15,16) 174.5785 -DE/DX = 0.0 ! ! D7 D(4,1,15,3) 160.9001 -DE/DX = 0.0 ! ! D8 D(4,1,15,16) 2.3843 -DE/DX = 0.0 ! ! D9 D(1,2,13,6) 29.347 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) -167.015 -DE/DX = 0.0 ! ! D11 D(1,2,13,17) -65.9559 -DE/DX = 0.0 ! ! D12 D(5,2,13,6) -159.7253 -DE/DX = 0.0 ! ! D13 D(5,2,13,14) 3.9126 -DE/DX = 0.0 ! ! D14 D(5,2,13,17) 104.9718 -DE/DX = 0.0 ! ! D15 D(7,3,6,10) 4.8046 -DE/DX = 0.0 ! ! D16 D(7,3,6,13) -176.2121 -DE/DX = 0.0 ! ! D17 D(15,3,6,10) -174.8818 -DE/DX = 0.0 ! ! D18 D(15,3,6,13) 4.1015 -DE/DX = 0.0 ! ! D19 D(6,3,7,8) -179.2629 -DE/DX = 0.0 ! ! D20 D(6,3,7,9) -0.0246 -DE/DX = 0.0 ! ! D21 D(15,3,7,8) 0.4045 -DE/DX = 0.0 ! ! D22 D(15,3,7,9) 179.6427 -DE/DX = 0.0 ! ! D23 D(6,3,15,1) 23.7286 -DE/DX = 0.0 ! ! D24 D(6,3,15,16) -177.0472 -DE/DX = 0.0 ! ! D25 D(7,3,15,1) -155.9642 -DE/DX = 0.0 ! ! D26 D(7,3,15,16) 3.26 -DE/DX = 0.0 ! ! D27 D(3,6,10,11) 0.653 -DE/DX = 0.0 ! ! D28 D(3,6,10,12) -179.5257 -DE/DX = 0.0 ! ! D29 D(13,6,10,11) -178.2786 -DE/DX = 0.0 ! ! D30 D(13,6,10,12) 1.5427 -DE/DX = 0.0 ! ! D31 D(3,6,13,2) -30.592 -DE/DX = 0.0 ! ! D32 D(3,6,13,14) 165.127 -DE/DX = 0.0 ! ! D33 D(3,6,13,17) 68.4833 -DE/DX = 0.0 ! ! D34 D(10,6,13,2) 148.4287 -DE/DX = 0.0 ! ! D35 D(10,6,13,14) -15.8522 -DE/DX = 0.0 ! ! D36 D(10,6,13,17) -112.4959 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 51.498 -DE/DX = 0.0 ! ! D38 D(6,13,17,18) -68.5351 -DE/DX = 0.0 ! ! D39 D(14,13,17,18) 174.0138 -DE/DX = 0.0 ! ! D40 D(13,17,18,19) -106.3177 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169666 -0.037745 -0.013441 2 6 0 0.289542 -1.236238 -0.602354 3 6 0 1.410419 1.318214 -1.369837 4 1 0 -0.889303 -0.086015 0.806424 5 1 0 -0.083269 -2.193665 -0.252308 6 6 0 1.927715 0.053410 -1.958702 7 6 0 2.015116 2.505355 -1.525966 8 1 0 1.647312 3.421549 -1.089883 9 1 0 2.925128 2.643923 -2.089495 10 6 0 3.088360 -0.046067 -2.620719 11 1 0 3.759656 0.786873 -2.777270 12 1 0 3.451462 -0.968617 -3.051130 13 6 0 1.069517 -1.144327 -1.747391 14 1 0 1.277145 -2.021947 -2.362304 15 6 0 0.168418 1.183191 -0.580431 16 1 0 -0.256998 2.105580 -0.180377 17 8 0 -0.294608 -0.412329 -2.922647 18 16 0 -1.050692 0.774893 -2.493825 19 8 0 -2.405487 0.855897 -2.044472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412117 0.000000 3 C 2.484976 2.893202 0.000000 4 H 1.091964 2.167335 3.463624 0.000000 5 H 2.170832 1.085443 3.976590 2.492547 0.000000 6 C 2.862054 2.487264 1.487980 3.949803 3.464849 7 C 3.678092 4.222580 1.341394 4.537718 5.301529 8 H 4.053005 4.876085 2.135067 4.725822 5.935239 9 H 4.591197 4.920727 2.137698 5.512602 5.985646 10 C 4.172852 3.650163 2.498289 5.250590 4.503418 11 H 4.874251 4.567815 2.789643 5.934443 5.479700 12 H 4.817328 4.008225 3.496026 5.873836 4.672095 13 C 2.401391 1.388495 2.514531 3.388062 2.159930 14 H 3.398157 2.165669 3.487036 4.299089 2.516406 15 C 1.387971 2.422558 1.477823 2.157087 3.402083 16 H 2.151590 3.412406 2.194321 2.485291 4.303355 17 O 2.935882 2.530576 2.883247 3.790266 3.216914 18 S 2.754794 3.068964 2.759641 3.414506 3.843520 19 O 3.150013 3.704040 3.902565 3.363573 4.231356 6 7 8 9 10 6 C 0.000000 7 C 2.491372 0.000000 8 H 3.489675 1.079286 0.000000 9 H 2.778974 1.079300 1.799094 0.000000 10 C 1.339873 2.976590 4.055174 2.746796 0.000000 11 H 2.136360 2.749976 3.775022 2.148978 1.081173 12 H 2.135356 4.056809 5.135660 3.775210 1.080831 13 C 1.488532 3.776687 4.649020 4.232158 2.458577 14 H 2.212067 4.662673 5.602475 4.955866 2.692838 15 C 2.504229 2.460172 2.730735 3.465611 3.768277 16 H 3.485228 2.670755 2.487041 3.749729 4.666505 17 O 2.466743 3.974723 4.672119 4.516804 3.416106 18 S 3.110917 3.651086 4.031757 4.411791 4.221591 19 O 4.407719 4.746714 4.890705 5.622679 5.597138 11 12 13 14 15 11 H 0.000000 12 H 1.803254 0.000000 13 C 3.468001 2.721080 0.000000 14 H 3.771542 2.512298 1.091533 0.000000 15 C 4.228494 4.638212 2.755198 3.831091 0.000000 16 H 4.961488 5.607548 3.844095 4.914354 1.091706 17 O 4.230399 3.789328 1.943679 2.318461 2.871594 18 S 4.818707 4.860022 2.955649 3.641214 2.305214 19 O 6.208925 6.216596 4.020548 4.684526 2.979182 16 17 18 19 16 H 0.000000 17 O 3.723080 0.000000 18 S 2.784371 1.471410 0.000000 19 O 3.106858 2.614460 1.429667 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 -0.571840 -0.374061 1.730292 2 6 0 -0.121192 -1.597573 1.188066 3 6 0 1.051895 0.913917 0.359270 4 1 0 -1.306024 -0.385225 2.538522 5 1 0 -0.514649 -2.537595 1.561882 6 6 0 1.559591 -0.376727 -0.179773 7 6 0 1.677410 2.086297 0.175984 8 1 0 1.316395 3.021413 0.576092 9 1 0 2.598936 2.193118 -0.375619 10 6 0 2.729693 -0.514697 -0.817804 11 1 0 3.416334 0.302700 -0.989043 12 1 0 3.085813 -1.455913 -1.212124 13 6 0 0.679537 -1.554151 0.054547 14 1 0 0.884066 -2.454087 -0.528314 15 6 0 -0.205334 0.822843 1.130659 16 1 0 -0.623235 1.763847 1.493554 17 8 0 -0.652876 -0.840129 -1.167227 18 16 0 -1.397764 0.371386 -0.789838 19 8 0 -2.758620 0.486941 -0.367147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583835 0.9422653 0.8591831 ********************************************************************** 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 -- -1.17076 -1.10935 -1.07013 -1.01842 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85084 -0.77492 -0.74982 -0.71955 Alpha occ. eigenvalues -- -0.63634 -0.61211 -0.60349 -0.58619 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52116 -0.51493 -0.49410 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44431 -0.43758 -0.42662 Alpha occ. eigenvalues -- -0.40587 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03285 -0.01502 0.01497 0.02438 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09708 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16937 0.18464 0.19322 0.20274 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22193 0.22624 0.23369 0.26999 0.28013 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17076 -1.10935 -1.07013 -1.01842 -0.99498 1 1 C 1S 0.13038 -0.26542 -0.16766 0.38706 -0.13401 2 1PX 0.01133 -0.06619 -0.03454 0.02425 -0.00241 3 1PY 0.01374 0.00103 -0.01108 -0.04457 -0.13034 4 1PZ -0.05633 0.08339 0.03595 -0.05441 0.00756 5 2 C 1S 0.10114 -0.27311 -0.14418 0.35308 0.16299 6 1PX -0.00172 -0.03617 -0.02178 -0.02680 0.07556 7 1PY 0.04792 -0.09248 -0.04760 0.08847 -0.04925 8 1PZ -0.02360 0.05773 0.00848 0.00727 -0.09754 9 3 C 1S 0.09587 -0.31211 -0.20580 -0.29249 -0.33521 10 1PX -0.03572 0.02283 -0.00686 -0.14021 0.05887 11 1PY -0.02631 0.06633 0.01799 -0.06294 -0.17934 12 1PZ 0.00355 -0.00084 -0.00969 0.08625 -0.06564 13 4 H 1S 0.03840 -0.07346 -0.05431 0.14773 -0.05679 14 5 H 1S 0.02613 -0.07595 -0.04274 0.13013 0.06589 15 6 C 1S 0.07715 -0.33120 -0.20271 -0.31869 0.28872 16 1PX -0.03658 0.05965 -0.00514 -0.13757 0.07018 17 1PY 0.00484 -0.00400 -0.01206 -0.08989 -0.19278 18 1PZ 0.01454 -0.03320 -0.02217 0.06792 -0.07191 19 7 C 1S 0.02722 -0.13586 -0.11836 -0.31350 -0.33677 20 1PX -0.01406 0.03619 0.02347 0.02114 0.08541 21 1PY -0.01844 0.07557 0.05402 0.10383 0.07286 22 1PZ 0.00298 -0.00847 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-0.06494 23 8 H 1S -0.14102 0.15068 0.19034 -0.00344 0.15959 24 9 H 1S -0.12579 0.20264 0.08857 -0.02809 0.20768 25 10 C 1S 0.36803 0.26026 0.17623 0.10786 -0.22132 26 1PX -0.01916 0.08248 0.11010 0.07728 -0.20018 27 1PY 0.00186 0.03995 -0.12437 -0.01268 -0.03570 28 1PZ 0.01034 -0.03111 -0.08887 -0.03659 0.08879 29 11 H 1S 0.15699 0.17644 0.08387 0.07631 -0.19597 30 12 H 1S 0.16220 0.12232 0.18645 0.08063 -0.14873 31 13 C 1S -0.33716 -0.19075 0.25698 0.01073 0.12452 32 1PX 0.09973 -0.10033 0.00875 -0.02730 0.19023 33 1PY 0.07603 -0.08582 -0.18255 -0.07811 0.11405 34 1PZ -0.08867 0.09600 -0.09859 0.12722 -0.14096 35 14 H 1S -0.14887 -0.08228 0.24119 -0.00349 0.06487 36 15 C 1S 0.27439 -0.24972 0.27639 0.03145 -0.13708 37 1PX -0.11088 -0.08291 -0.11750 -0.00706 -0.19286 38 1PY -0.09727 -0.06282 0.14271 0.07561 -0.14503 39 1PZ 0.10502 0.08892 0.10130 -0.12673 0.12210 40 16 H 1S 0.11841 -0.10622 0.24486 0.03048 -0.06844 41 17 O 1S -0.03830 0.04952 0.10134 -0.46675 -0.17066 42 1PX -0.03847 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H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628704 Mulliken charges: 1 1 C 0.003297 2 C -0.353742 3 C 0.099423 4 H 0.146552 5 H 0.172569 6 C -0.008105 7 C -0.400767 8 H 0.161330 9 H 0.161884 10 C -0.327581 11 H 0.160323 12 H 0.158193 13 C 0.122828 14 H 0.145142 15 C -0.349790 16 H 0.171427 17 O -0.624134 18 S 1.189854 19 O -0.628704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149849 2 C -0.181173 3 C 0.099423 6 C -0.008105 7 C -0.077553 10 C -0.009064 13 C 0.267970 15 C -0.178363 17 O -0.624134 18 S 1.189854 19 O -0.628704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4719 Y= 0.3359 Z= 0.0770 Tot= 2.4958 N-N= 3.477647072759D+02 E-N=-6.237571095349D+02 KE=-3.449025937799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170756 -0.928019 2 O -1.109353 -1.039605 3 O -1.070131 -0.910658 4 O -1.018422 -1.022812 5 O -0.994977 -1.003380 6 O -0.902387 -0.909155 7 O -0.850845 -0.862411 8 O -0.774916 -0.775771 9 O -0.749824 -0.639457 10 O -0.719546 -0.713593 11 O -0.636339 -0.628321 12 O -0.612113 -0.580055 13 O -0.603487 -0.608354 14 O -0.586189 -0.493915 15 O -0.547641 -0.401941 16 O -0.543853 -0.468249 17 O -0.528216 -0.520677 18 O -0.521165 -0.434980 19 O -0.514929 -0.520671 20 O -0.494102 -0.478159 21 O -0.473589 -0.384979 22 O -0.457184 -0.441297 23 O -0.444308 -0.383719 24 O -0.437583 -0.394051 25 O -0.426619 -0.333616 26 O -0.405875 -0.387298 27 O -0.375551 -0.363665 28 O -0.350534 -0.278850 29 O -0.314147 -0.337471 30 V -0.032847 -0.297157 31 V -0.015020 -0.161561 32 V 0.014975 -0.156453 33 V 0.024377 -0.268495 34 V 0.047550 -0.207712 35 V 0.079110 -0.202493 36 V 0.097082 -0.079962 37 V 0.130787 -0.220412 38 V 0.134658 -0.223544 39 V 0.148255 -0.239191 40 V 0.163250 -0.183426 41 V 0.169366 -0.213322 42 V 0.184637 -0.243069 43 V 0.193217 -0.210241 44 V 0.202737 -0.185527 45 V 0.207511 -0.241338 46 V 0.209050 -0.240906 47 V 0.211141 -0.227786 48 V 0.215984 -0.239531 49 V 0.219409 -0.240638 50 V 0.221929 -0.234854 51 V 0.226238 -0.247083 52 V 0.233691 -0.249050 53 V 0.269993 -0.070468 54 V 0.280125 -0.125986 55 V 0.285812 -0.105877 56 V 0.291421 -0.109248 57 V 0.322483 -0.042689 Total kinetic energy from orbitals=-3.449025937799D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|KS5214|27-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,-0.1696659893,-0.0377454779,-0. 0134413819|C,0.2895415982,-1.2362379951,-0.6023542624|C,1.4104193216,1 .3182135243,-1.369837167|H,-0.8893025232,-0.0860146097,0.806423711|H,- 0.0832689199,-2.1936647604,-0.2523081192|C,1.927714845,0.0534097468,-1 .9587020986|C,2.0151160476,2.5053549393,-1.5259656754|H,1.6473120726,3 .4215487854,-1.0898832483|H,2.9251276448,2.6439229172,-2.0894950729|C, 3.0883599874,-0.046066669,-2.6207186087|H,3.7596563946,0.786872848,-2. 7772704346|H,3.4514623673,-0.9686166418,-3.0511303803|C,1.0695173319,- 1.1443268403,-1.7473905767|H,1.2771454506,-2.021946816,-2.3623040283|C ,0.1684178711,1.1831912767,-0.580431256|H,-0.2569980429,2.1055798502,- 0.1803766713|O,-0.2946080387,-0.4123289068,-2.9226473224|S,-1.05069239 82,0.7748932883,-2.4938250208|O,-2.4054873605,0.8558967005,-2.04447223 63||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=8.740e-009|RM SF=1.783e-005|Dipole=0.9708125,0.1460922,0.0179102|PG=C01 [X(C8H8O2S1) ]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 13:35:11 2016. 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-innerdiene\ENDO-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1696659893,-0.0377454779,-0.0134413819 C,0,0.2895415982,-1.2362379951,-0.6023542624 C,0,1.4104193216,1.3182135243,-1.369837167 H,0,-0.8893025232,-0.0860146097,0.806423711 H,0,-0.0832689199,-2.1936647604,-0.2523081192 C,0,1.927714845,0.0534097468,-1.9587020986 C,0,2.0151160476,2.5053549393,-1.5259656754 H,0,1.6473120726,3.4215487854,-1.0898832483 H,0,2.9251276448,2.6439229172,-2.0894950729 C,0,3.0883599874,-0.046066669,-2.6207186087 H,0,3.7596563946,0.786872848,-2.7772704346 H,0,3.4514623673,-0.9686166418,-3.0511303803 C,0,1.0695173319,-1.1443268403,-1.7473905767 H,0,1.2771454506,-2.021946816,-2.3623040283 C,0,0.1684178711,1.1831912767,-0.580431256 H,0,-0.2569980429,2.1055798502,-0.1803766713 O,0,-0.2946080387,-0.4123289068,-2.9226473224 S,0,-1.0506923982,0.7748932883,-2.4938250208 O,0,-2.4054873605,0.8558967005,-2.0444722363 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.388 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3885 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.4778 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.4885 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0793 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0793 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.9437 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0917 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4714 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.3351 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.8023 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 120.4059 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.1615 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 118.061 calculate D2E/DX2 analytically ! ! A6 A(5,2,13) 121.1494 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 123.3317 calculate D2E/DX2 analytically ! ! A8 A(6,3,15) 115.2081 calculate D2E/DX2 analytically ! ! A9 A(7,3,15) 121.4594 calculate D2E/DX2 analytically ! ! A10 A(3,6,10) 124.0412 calculate D2E/DX2 analytically ! ! A11 A(3,6,13) 115.2991 calculate D2E/DX2 analytically ! ! A12 A(10,6,13) 120.6519 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 123.4094 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 123.6752 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 112.9115 calculate D2E/DX2 analytically ! ! A16 A(6,10,11) 123.5173 calculate D2E/DX2 analytically ! ! A17 A(6,10,12) 123.4451 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 113.0374 calculate D2E/DX2 analytically ! ! A19 A(2,13,6) 119.6169 calculate D2E/DX2 analytically ! ! A20 A(2,13,14) 121.2117 calculate D2E/DX2 analytically ! ! A21 A(2,13,17) 97.4303 calculate D2E/DX2 analytically ! ! A22 A(6,13,14) 117.2138 calculate D2E/DX2 analytically ! ! A23 A(6,13,17) 90.9031 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 95.4897 calculate D2E/DX2 analytically ! ! A25 A(1,15,3) 120.218 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 119.9082 calculate D2E/DX2 analytically ! ! A27 A(3,15,16) 116.4904 calculate D2E/DX2 analytically ! ! A28 A(13,17,18) 119.2277 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6276 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.9972 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 172.0178 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,5) -171.2809 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) -0.2603 calculate D2E/DX2 analytically ! ! D5 D(2,1,15,3) -26.9057 calculate D2E/DX2 analytically ! ! D6 D(2,1,15,16) 174.5785 calculate D2E/DX2 analytically ! ! D7 D(4,1,15,3) 160.9001 calculate D2E/DX2 analytically ! ! D8 D(4,1,15,16) 2.3843 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,6) 29.347 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) -167.015 calculate D2E/DX2 analytically ! ! D11 D(1,2,13,17) -65.9559 calculate D2E/DX2 analytically ! ! D12 D(5,2,13,6) -159.7253 calculate D2E/DX2 analytically ! ! D13 D(5,2,13,14) 3.9126 calculate D2E/DX2 analytically ! ! D14 D(5,2,13,17) 104.9718 calculate D2E/DX2 analytically ! ! D15 D(7,3,6,10) 4.8046 calculate D2E/DX2 analytically ! ! D16 D(7,3,6,13) -176.2121 calculate D2E/DX2 analytically ! ! D17 D(15,3,6,10) -174.8818 calculate D2E/DX2 analytically ! ! D18 D(15,3,6,13) 4.1015 calculate D2E/DX2 analytically ! ! D19 D(6,3,7,8) -179.2629 calculate D2E/DX2 analytically ! ! D20 D(6,3,7,9) -0.0246 calculate D2E/DX2 analytically ! ! D21 D(15,3,7,8) 0.4045 calculate D2E/DX2 analytically ! ! D22 D(15,3,7,9) 179.6427 calculate D2E/DX2 analytically ! ! D23 D(6,3,15,1) 23.7286 calculate D2E/DX2 analytically ! ! D24 D(6,3,15,16) -177.0472 calculate D2E/DX2 analytically ! ! D25 D(7,3,15,1) -155.9642 calculate D2E/DX2 analytically ! ! D26 D(7,3,15,16) 3.26 calculate D2E/DX2 analytically ! ! D27 D(3,6,10,11) 0.653 calculate D2E/DX2 analytically ! ! D28 D(3,6,10,12) -179.5257 calculate D2E/DX2 analytically ! ! D29 D(13,6,10,11) -178.2786 calculate D2E/DX2 analytically ! ! D30 D(13,6,10,12) 1.5427 calculate D2E/DX2 analytically ! ! D31 D(3,6,13,2) -30.592 calculate D2E/DX2 analytically ! ! D32 D(3,6,13,14) 165.127 calculate D2E/DX2 analytically ! ! D33 D(3,6,13,17) 68.4833 calculate D2E/DX2 analytically ! ! D34 D(10,6,13,2) 148.4287 calculate D2E/DX2 analytically ! ! D35 D(10,6,13,14) -15.8522 calculate D2E/DX2 analytically ! ! D36 D(10,6,13,17) -112.4959 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) 51.498 calculate D2E/DX2 analytically ! ! D38 D(6,13,17,18) -68.5351 calculate D2E/DX2 analytically ! ! D39 D(14,13,17,18) 174.0138 calculate D2E/DX2 analytically ! ! D40 D(13,17,18,19) -106.3177 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 -0.169666 -0.037745 -0.013441 2 6 0 0.289542 -1.236238 -0.602354 3 6 0 1.410419 1.318214 -1.369837 4 1 0 -0.889303 -0.086015 0.806424 5 1 0 -0.083269 -2.193665 -0.252308 6 6 0 1.927715 0.053410 -1.958702 7 6 0 2.015116 2.505355 -1.525966 8 1 0 1.647312 3.421549 -1.089883 9 1 0 2.925128 2.643923 -2.089495 10 6 0 3.088360 -0.046067 -2.620719 11 1 0 3.759656 0.786873 -2.777270 12 1 0 3.451462 -0.968617 -3.051130 13 6 0 1.069517 -1.144327 -1.747391 14 1 0 1.277145 -2.021947 -2.362304 15 6 0 0.168418 1.183191 -0.580431 16 1 0 -0.256998 2.105580 -0.180377 17 8 0 -0.294608 -0.412329 -2.922647 18 16 0 -1.050692 0.774893 -2.493825 19 8 0 -2.405487 0.855897 -2.044472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412117 0.000000 3 C 2.484976 2.893202 0.000000 4 H 1.091964 2.167335 3.463624 0.000000 5 H 2.170832 1.085443 3.976590 2.492547 0.000000 6 C 2.862054 2.487264 1.487980 3.949803 3.464849 7 C 3.678092 4.222580 1.341394 4.537718 5.301529 8 H 4.053005 4.876085 2.135067 4.725822 5.935239 9 H 4.591197 4.920727 2.137698 5.512602 5.985646 10 C 4.172852 3.650163 2.498289 5.250590 4.503418 11 H 4.874251 4.567815 2.789643 5.934443 5.479700 12 H 4.817328 4.008225 3.496026 5.873836 4.672095 13 C 2.401391 1.388495 2.514531 3.388062 2.159930 14 H 3.398157 2.165669 3.487036 4.299089 2.516406 15 C 1.387971 2.422558 1.477823 2.157087 3.402083 16 H 2.151590 3.412406 2.194321 2.485291 4.303355 17 O 2.935882 2.530576 2.883247 3.790266 3.216914 18 S 2.754794 3.068964 2.759641 3.414506 3.843520 19 O 3.150013 3.704040 3.902565 3.363573 4.231356 6 7 8 9 10 6 C 0.000000 7 C 2.491372 0.000000 8 H 3.489675 1.079286 0.000000 9 H 2.778974 1.079300 1.799094 0.000000 10 C 1.339873 2.976590 4.055174 2.746796 0.000000 11 H 2.136360 2.749976 3.775022 2.148978 1.081173 12 H 2.135356 4.056809 5.135660 3.775210 1.080831 13 C 1.488532 3.776687 4.649020 4.232158 2.458577 14 H 2.212067 4.662673 5.602475 4.955866 2.692838 15 C 2.504229 2.460172 2.730735 3.465611 3.768277 16 H 3.485228 2.670755 2.487041 3.749729 4.666505 17 O 2.466743 3.974723 4.672119 4.516804 3.416106 18 S 3.110917 3.651086 4.031757 4.411791 4.221591 19 O 4.407719 4.746714 4.890705 5.622679 5.597138 11 12 13 14 15 11 H 0.000000 12 H 1.803254 0.000000 13 C 3.468001 2.721080 0.000000 14 H 3.771542 2.512298 1.091533 0.000000 15 C 4.228494 4.638212 2.755198 3.831091 0.000000 16 H 4.961488 5.607548 3.844095 4.914354 1.091706 17 O 4.230399 3.789328 1.943679 2.318461 2.871594 18 S 4.818707 4.860022 2.955649 3.641214 2.305214 19 O 6.208925 6.216596 4.020548 4.684526 2.979182 16 17 18 19 16 H 0.000000 17 O 3.723080 0.000000 18 S 2.784371 1.471410 0.000000 19 O 3.106858 2.614460 1.429667 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 -0.571840 -0.374061 1.730292 2 6 0 -0.121192 -1.597573 1.188066 3 6 0 1.051895 0.913917 0.359270 4 1 0 -1.306024 -0.385225 2.538522 5 1 0 -0.514649 -2.537595 1.561882 6 6 0 1.559591 -0.376727 -0.179773 7 6 0 1.677410 2.086297 0.175984 8 1 0 1.316395 3.021413 0.576092 9 1 0 2.598936 2.193118 -0.375619 10 6 0 2.729693 -0.514697 -0.817804 11 1 0 3.416334 0.302700 -0.989043 12 1 0 3.085813 -1.455913 -1.212124 13 6 0 0.679537 -1.554151 0.054547 14 1 0 0.884066 -2.454087 -0.528314 15 6 0 -0.205334 0.822843 1.130659 16 1 0 -0.623235 1.763847 1.493554 17 8 0 -0.652876 -0.840129 -1.167227 18 16 0 -1.397764 0.371386 -0.789838 19 8 0 -2.758620 0.486941 -0.367147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583835 0.9422653 0.8591831 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080621616398 -0.706873048875 3.269777374112 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 -0.229020380731 -3.018976074697 2.245119577538 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 1.987792990008 1.727052398512 0.678921268868 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 H4 Shell 4 S 6 bf 13 - 13 -2.468027138200 -0.727970528019 4.797110502735 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 H5 Shell 5 S 6 bf 14 - 14 -0.972544976957 -4.795358749475 2.951529070859 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 C6 Shell 6 SP 6 bf 15 - 18 2.947200763789 -0.711911651590 -0.339721356466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 3.169845600176 3.942530491344 0.332562137735 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 H8 Shell 8 S 6 bf 23 - 23 2.487625765024 5.709642740406 1.088655227138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 4.911277745752 4.144391928008 -0.709817408428 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 25 - 28 5.158373083722 -0.972636846012 -1.545426175497 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 H11 Shell 11 S 6 bf 29 - 29 6.455935249824 0.572019616260 -1.869020995059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.831342354823 -2.751276061341 -2.290583127463 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 C13 Shell 13 SP 6 bf 31 - 34 1.284139239997 -2.936920338233 0.103079681298 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 H14 Shell 14 S 6 bf 35 - 35 1.670642883131 -4.637552963116 -0.998369500807 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 C15 Shell 15 SP 6 bf 36 - 39 -0.388024618330 1.554947552316 2.136636776257 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 H16 Shell 16 S 6 bf 40 - 40 -1.177743860798 3.333187974772 2.822407825778 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 -1.233757704800 -1.587613913605 -2.205739962330 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 S18 Shell 18 SPD 6 bf 45 - 53 -2.641391563600 0.701817068324 -1.492576655226 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.213036467500 0.920184920197 -0.693807639447 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 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 347.7647072759 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\ENDO-innerdiene\ENDO-TS.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644073264039E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.77D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.49D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.88D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.63 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 -- -1.17076 -1.10935 -1.07013 -1.01842 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85084 -0.77492 -0.74982 -0.71955 Alpha occ. eigenvalues -- -0.63634 -0.61211 -0.60349 -0.58619 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52116 -0.51493 -0.49410 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44431 -0.43758 -0.42662 Alpha occ. eigenvalues -- -0.40587 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03285 -0.01502 0.01497 0.02438 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09708 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16937 0.18464 0.19322 0.20274 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22193 0.22624 0.23369 0.26999 0.28013 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17076 -1.10935 -1.07013 -1.01842 -0.99498 1 1 C 1S 0.13038 -0.26542 -0.16766 0.38706 -0.13401 2 1PX 0.01133 -0.06619 -0.03454 0.02425 -0.00241 3 1PY 0.01374 0.00103 -0.01108 -0.04457 -0.13034 4 1PZ -0.05633 0.08339 0.03595 -0.05441 0.00756 5 2 C 1S 0.10114 -0.27311 -0.14418 0.35308 0.16299 6 1PX -0.00172 -0.03617 -0.02178 -0.02680 0.07556 7 1PY 0.04792 -0.09248 -0.04760 0.08847 -0.04925 8 1PZ -0.02360 0.05773 0.00848 0.00727 -0.09754 9 3 C 1S 0.09587 -0.31211 -0.20580 -0.29249 -0.33521 10 1PX -0.03572 0.02283 -0.00686 -0.14021 0.05887 11 1PY -0.02631 0.06633 0.01799 -0.06294 -0.17934 12 1PZ 0.00355 -0.00084 -0.00969 0.08625 -0.06564 13 4 H 1S 0.03840 -0.07346 -0.05431 0.14773 -0.05679 14 5 H 1S 0.02613 -0.07595 -0.04274 0.13013 0.06589 15 6 C 1S 0.07715 -0.33120 -0.20271 -0.31869 0.28872 16 1PX -0.03658 0.05965 -0.00514 -0.13757 0.07018 17 1PY 0.00484 -0.00400 -0.01206 -0.08989 -0.19278 18 1PZ 0.01454 -0.03320 -0.02217 0.06792 -0.07191 19 7 C 1S 0.02722 -0.13586 -0.11836 -0.31350 -0.33677 20 1PX -0.01406 0.03619 0.02347 0.02114 0.08541 21 1PY -0.01844 0.07557 0.05402 0.10383 0.07286 22 1PZ 0.00298 -0.00847 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-0.06494 23 8 H 1S -0.14102 0.15068 0.19034 -0.00344 0.15959 24 9 H 1S -0.12579 0.20264 0.08857 -0.02809 0.20768 25 10 C 1S 0.36803 0.26026 0.17623 0.10786 -0.22132 26 1PX -0.01916 0.08248 0.11010 0.07728 -0.20018 27 1PY 0.00186 0.03995 -0.12437 -0.01268 -0.03570 28 1PZ 0.01034 -0.03111 -0.08887 -0.03659 0.08879 29 11 H 1S 0.15699 0.17644 0.08387 0.07631 -0.19597 30 12 H 1S 0.16220 0.12232 0.18645 0.08063 -0.14873 31 13 C 1S -0.33716 -0.19075 0.25698 0.01073 0.12452 32 1PX 0.09973 -0.10033 0.00875 -0.02730 0.19023 33 1PY 0.07603 -0.08582 -0.18255 -0.07811 0.11405 34 1PZ -0.08867 0.09600 -0.09859 0.12722 -0.14096 35 14 H 1S -0.14887 -0.08228 0.24119 -0.00349 0.06487 36 15 C 1S 0.27439 -0.24972 0.27639 0.03145 -0.13708 37 1PX -0.11088 -0.08291 -0.11750 -0.00706 -0.19286 38 1PY -0.09727 -0.06282 0.14271 0.07561 -0.14503 39 1PZ 0.10502 0.08892 0.10130 -0.12673 0.12210 40 16 H 1S 0.11841 -0.10622 0.24486 0.03048 -0.06844 41 17 O 1S -0.03830 0.04952 0.10134 -0.46675 -0.17066 42 1PX -0.03847 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H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628704 Mulliken charges: 1 1 C 0.003297 2 C -0.353742 3 C 0.099423 4 H 0.146552 5 H 0.172569 6 C -0.008105 7 C -0.400767 8 H 0.161330 9 H 0.161884 10 C -0.327581 11 H 0.160323 12 H 0.158193 13 C 0.122828 14 H 0.145142 15 C -0.349790 16 H 0.171427 17 O -0.624134 18 S 1.189854 19 O -0.628704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149849 2 C -0.181173 3 C 0.099423 6 C -0.008105 7 C -0.077553 10 C -0.009064 13 C 0.267970 15 C -0.178363 17 O -0.624134 18 S 1.189854 19 O -0.628704 APT charges: 1 1 C 0.309638 2 C -0.744554 3 C 0.219207 4 H 0.163237 5 H 0.217054 6 C -0.023530 7 C -0.519300 8 H 0.218241 9 H 0.170360 10 C -0.397919 11 H 0.166702 12 H 0.215829 13 C 0.339110 14 H 0.145202 15 C -0.612528 16 H 0.185953 17 O -0.566627 18 S 1.275878 19 O -0.761981 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472875 2 C -0.527500 3 C 0.219207 6 C -0.023530 7 C -0.130698 10 C -0.015388 13 C 0.484312 15 C -0.426576 17 O -0.566627 18 S 1.275878 19 O -0.761981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4719 Y= 0.3359 Z= 0.0770 Tot= 2.4958 N-N= 3.477647072759D+02 E-N=-6.237571095396D+02 KE=-3.449025938282D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170756 -0.928019 2 O -1.109353 -1.039605 3 O -1.070131 -0.910658 4 O -1.018422 -1.022812 5 O -0.994977 -1.003380 6 O -0.902387 -0.909155 7 O -0.850845 -0.862411 8 O -0.774916 -0.775771 9 O -0.749824 -0.639457 10 O -0.719546 -0.713593 11 O -0.636339 -0.628321 12 O -0.612113 -0.580055 13 O -0.603487 -0.608354 14 O -0.586189 -0.493915 15 O -0.547641 -0.401941 16 O -0.543853 -0.468249 17 O -0.528216 -0.520677 18 O -0.521165 -0.434980 19 O -0.514929 -0.520671 20 O -0.494102 -0.478159 21 O -0.473589 -0.384979 22 O -0.457184 -0.441297 23 O -0.444308 -0.383719 24 O -0.437583 -0.394051 25 O -0.426619 -0.333616 26 O -0.405875 -0.387298 27 O -0.375551 -0.363665 28 O -0.350534 -0.278850 29 O -0.314147 -0.337471 30 V -0.032847 -0.297157 31 V -0.015020 -0.161561 32 V 0.014975 -0.156453 33 V 0.024377 -0.268495 34 V 0.047550 -0.207712 35 V 0.079110 -0.202493 36 V 0.097082 -0.079962 37 V 0.130787 -0.220412 38 V 0.134658 -0.223544 39 V 0.148255 -0.239191 40 V 0.163250 -0.183426 41 V 0.169366 -0.213322 42 V 0.184637 -0.243069 43 V 0.193217 -0.210241 44 V 0.202737 -0.185527 45 V 0.207511 -0.241338 46 V 0.209050 -0.240906 47 V 0.211141 -0.227786 48 V 0.215984 -0.239531 49 V 0.219409 -0.240638 50 V 0.221929 -0.234854 51 V 0.226238 -0.247083 52 V 0.233691 -0.249050 53 V 0.269993 -0.070468 54 V 0.280125 -0.125986 55 V 0.285812 -0.105877 56 V 0.291421 -0.109248 57 V 0.322483 -0.042689 Total kinetic energy from orbitals=-3.449025938282D+01 Exact polarizability: 120.687 -11.413 119.320 -18.433 3.491 76.891 Approx polarizability: 95.203 -15.592 98.105 -20.915 3.367 65.994 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 --- -453.3389 -2.1507 -1.8103 -1.0604 0.1079 0.2461 Low frequencies --- 0.4477 57.3703 91.8221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2701996 41.4123552 34.4424313 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 -- -453.3389 57.3703 91.8221 Red. masses -- 9.2000 3.7856 7.4159 Frc consts -- 1.1140 0.0073 0.0368 IR Inten -- 35.5349 0.1062 6.8353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 2 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 3 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 4 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 5 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 6 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 7 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 8 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 9 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 10 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 11 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 12 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 13 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 14 1 0.28 -0.09 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 15 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 16 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 17 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 18 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 19 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 4 5 6 A A A Frequencies -- 145.7902 175.8982 223.0213 Red. masses -- 6.3125 10.7457 5.6687 Frc consts -- 0.0791 0.1959 0.1661 IR Inten -- 4.2206 6.3411 16.4890 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 0.20 -0.02 0.14 0.10 0.05 0.13 2 6 0.13 0.02 -0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 3 6 0.04 0.03 -0.05 0.06 -0.03 0.00 0.04 0.09 0.09 4 1 0.08 0.00 -0.08 0.33 -0.04 0.25 0.19 0.02 0.21 5 1 0.19 0.01 -0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 6 6 0.06 0.04 -0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 7 6 0.15 0.01 0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 8 1 0.16 -0.01 0.23 0.16 -0.04 0.02 0.18 0.07 0.11 9 1 0.23 0.01 0.30 0.08 -0.08 -0.05 -0.06 0.05 -0.19 10 6 0.19 0.03 0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 11 1 0.24 0.02 0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 12 1 0.26 0.03 0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 13 6 0.06 0.04 -0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 14 1 0.06 0.05 -0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 15 6 -0.01 0.01 -0.14 0.11 -0.02 0.10 0.19 0.08 0.29 16 1 -0.07 0.01 -0.19 0.16 -0.02 0.15 0.23 0.07 0.35 17 8 -0.23 -0.17 0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 18 16 -0.14 -0.10 -0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 19 8 -0.09 0.22 0.04 -0.35 -0.12 -0.55 0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.6333 307.2682 329.2861 Red. masses -- 4.4662 12.7693 2.6948 Frc consts -- 0.1801 0.7103 0.1722 IR Inten -- 0.1983 57.5668 7.5629 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.06 0.03 0.09 -0.02 0.01 -0.05 2 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 0.01 -0.04 3 6 -0.10 0.00 -0.07 0.00 0.00 0.01 0.06 0.04 -0.01 4 1 0.37 -0.01 0.33 0.17 0.05 0.19 -0.07 0.02 -0.10 5 1 0.36 -0.01 0.34 0.05 0.04 0.07 -0.04 0.01 -0.08 6 6 -0.10 0.00 -0.07 0.03 0.01 0.03 0.06 0.03 -0.01 7 6 -0.06 0.00 0.11 -0.06 0.04 0.05 -0.14 0.17 0.10 8 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 -0.37 0.05 0.19 9 1 -0.03 0.05 0.17 -0.04 0.10 0.10 -0.15 0.43 0.15 10 6 -0.04 -0.10 0.08 -0.04 -0.16 -0.05 0.01 -0.24 -0.05 11 1 0.02 -0.15 0.10 0.06 -0.27 -0.15 0.18 -0.42 -0.17 12 1 -0.05 -0.15 0.18 -0.20 -0.23 -0.03 -0.22 -0.37 0.03 13 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 0.04 0.04 0.01 14 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 0.06 0.03 0.01 15 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 0.04 0.00 -0.02 16 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 0.05 0.00 -0.01 17 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 -0.06 -0.03 0.01 18 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 0.03 0.01 0.04 19 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.0415 402.0190 429.1325 Red. masses -- 11.7355 2.5723 3.0348 Frc consts -- 0.7995 0.2449 0.3293 IR Inten -- 81.9154 0.1887 7.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.02 0.03 3 6 0.15 -0.03 0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 4 1 -0.17 -0.11 -0.14 -0.25 -0.17 -0.25 0.12 0.02 0.12 5 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 6 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 7 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 8 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 9 1 -0.09 0.07 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 10 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 -0.01 0.02 -0.05 11 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 12 1 -0.20 -0.04 -0.33 -0.32 -0.19 0.06 -0.23 0.11 -0.46 13 6 0.00 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 14 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 15 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 16 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 17 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 18 16 -0.18 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 19 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9391 492.3668 550.1928 Red. masses -- 2.7997 3.6316 3.5540 Frc consts -- 0.3414 0.5187 0.6339 IR Inten -- 7.2970 3.6621 2.4949 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 -0.11 -0.11 0.12 2 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 -0.10 -0.07 0.14 3 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 0.08 0.04 -0.04 4 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 -0.14 0.05 0.08 5 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 -0.15 0.02 6 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 0.09 0.06 -0.03 7 6 0.08 0.08 -0.01 0.02 0.16 0.00 0.07 0.06 -0.03 8 1 0.07 0.15 -0.19 -0.16 0.05 0.11 0.26 0.01 0.26 9 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 -0.11 0.11 -0.33 10 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 0.09 0.03 -0.04 11 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 -0.07 0.09 -0.40 12 1 -0.09 -0.09 0.22 0.02 0.22 -0.12 0.27 -0.06 0.32 13 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 -0.09 0.18 0.11 14 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 -0.12 0.18 0.07 15 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 0.05 -0.20 -0.06 16 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 0.04 -0.19 -0.08 17 8 0.01 0.00 0.04 0.02 0.02 -0.03 -0.04 -0.02 -0.10 18 16 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2568 604.6324 721.5910 Red. masses -- 1.1492 1.4055 3.4750 Frc consts -- 0.2432 0.3027 1.0661 IR Inten -- 6.5248 3.9982 4.1372 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.04 -0.03 0.04 0.00 0.00 0.07 2 6 -0.03 0.00 -0.02 -0.05 -0.03 0.03 -0.03 0.04 -0.05 3 6 0.02 0.00 0.04 -0.02 0.02 -0.08 0.18 -0.03 0.26 4 1 0.09 0.02 0.07 -0.01 0.02 0.06 0.04 0.00 0.10 5 1 -0.11 0.02 -0.07 -0.03 -0.05 -0.01 -0.06 0.04 -0.08 6 6 -0.01 0.01 0.00 -0.02 0.04 -0.09 -0.16 0.05 -0.26 7 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.03 -0.03 8 1 0.30 -0.08 0.45 -0.12 0.06 -0.24 -0.21 0.10 -0.39 9 1 -0.31 0.08 -0.51 0.22 -0.04 0.30 0.04 0.01 0.02 10 6 -0.01 0.00 0.00 0.03 0.01 0.00 -0.01 -0.01 0.04 11 1 0.16 -0.08 0.31 0.32 -0.12 0.54 -0.07 0.03 -0.03 12 1 -0.18 0.06 -0.30 -0.22 0.11 -0.47 0.21 -0.08 0.41 13 6 0.04 -0.02 0.03 0.00 0.03 0.06 0.05 -0.05 0.01 14 1 0.08 -0.03 0.06 0.10 -0.02 0.16 0.25 -0.17 0.26 15 6 -0.04 0.00 -0.06 0.02 -0.06 0.00 -0.03 -0.05 -0.06 16 1 -0.12 0.00 -0.14 0.09 -0.06 0.08 -0.23 -0.03 -0.33 17 8 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7447 824.2733 840.9284 Red. masses -- 1.3363 5.2223 3.0403 Frc consts -- 0.4836 2.0905 1.2667 IR Inten -- 115.6718 0.1214 1.2001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 -0.06 -0.02 0.04 2 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 -0.05 -0.02 -0.01 3 6 0.01 -0.01 0.02 0.04 0.04 -0.15 -0.02 0.15 0.03 4 1 0.32 0.04 0.28 -0.27 -0.14 0.14 0.07 -0.14 0.16 5 1 0.41 -0.04 0.31 0.25 0.16 -0.19 0.14 0.01 0.29 6 6 0.01 0.01 0.02 -0.04 -0.08 0.15 0.09 -0.11 -0.05 7 6 0.00 -0.01 0.00 0.09 0.08 -0.04 0.04 0.18 0.01 8 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 0.33 0.33 -0.12 9 1 -0.04 0.01 -0.05 0.11 0.30 0.06 0.06 -0.08 -0.05 10 6 0.00 0.00 0.01 -0.14 -0.02 0.06 0.13 -0.07 -0.09 11 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 -0.01 0.10 0.02 12 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 0.40 0.10 -0.21 13 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 -0.04 -0.18 -0.03 14 1 0.40 -0.14 0.34 0.16 -0.19 0.04 -0.21 -0.22 -0.02 15 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 -0.12 0.06 0.09 16 1 0.31 0.01 0.36 0.02 -0.12 -0.26 -0.31 -0.02 0.04 17 8 0.03 -0.07 -0.06 0.00 0.01 0.02 -0.01 0.01 0.00 18 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.05 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.6322 920.2279 945.9379 Red. masses -- 2.6207 1.4092 1.5570 Frc consts -- 1.1516 0.7031 0.8208 IR Inten -- 4.6428 4.4415 7.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.09 0.02 0.08 0.08 0.03 0.04 -0.02 0.02 0.01 3 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 4 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 -0.03 0.10 0.02 5 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 6 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 7 6 0.00 0.03 0.01 0.01 0.02 0.01 -0.02 0.01 0.02 8 1 0.05 0.06 -0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 9 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 10 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 11 1 -0.02 0.02 0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 12 1 0.07 0.02 -0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 13 6 0.01 -0.04 -0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 14 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 15 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 16 1 0.05 -0.01 0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 17 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 18 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.14 0.03 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0967 981.8411 988.1014 Red. masses -- 1.5578 1.6261 1.5647 Frc consts -- 0.8285 0.9236 0.9001 IR Inten -- 3.4809 13.4399 44.0871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 3 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 5 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 6 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 7 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 8 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 9 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 10 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 11 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 12 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 13 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 14 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 15 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 16 1 -0.19 0.03 0.00 0.20 -0.03 0.41 -0.21 0.00 -0.29 17 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 18 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 19 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0042 1039.1585 1137.2741 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1632 115.9248 13.2703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.04 -0.10 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 3 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.02 4 1 0.03 0.01 0.03 0.02 0.00 0.01 0.10 -0.14 -0.06 5 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.07 0.22 0.16 6 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 -0.02 0.00 7 6 0.08 -0.02 0.14 0.02 -0.01 0.04 0.01 -0.02 -0.01 8 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 -0.07 -0.06 0.03 9 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 0.01 0.02 0.01 10 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 0.01 0.00 11 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 0.01 12 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 -0.04 -0.02 0.02 13 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 14 1 0.03 0.00 0.01 -0.06 0.01 -0.03 -0.48 -0.25 0.34 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.07 0.00 16 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 -0.42 -0.39 0.29 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7346 1160.6509 1182.5625 Red. masses -- 1.4838 11.2326 1.0783 Frc consts -- 1.1496 8.9153 0.8885 IR Inten -- 40.6661 201.1188 2.6819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 3 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 4 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 5 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 6 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 7 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 8 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 9 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 10 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 11 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 12 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 13 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 14 1 0.29 0.16 -0.28 0.33 0.07 0.00 -0.15 -0.14 0.11 15 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 16 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 17 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 18 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 19 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.4957 1305.5608 1328.9025 Red. masses -- 1.3883 1.3338 1.2450 Frc consts -- 1.2668 1.3395 1.2955 IR Inten -- 0.3019 15.3433 17.5492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 2 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 3 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 4 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 5 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 6 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 7 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 8 1 -0.11 -0.09 0.05 0.33 0.20 -0.16 0.32 0.18 -0.17 9 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 10 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 11 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 12 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 13 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 14 1 -0.43 -0.35 0.33 -0.11 -0.07 0.12 0.10 0.11 -0.07 15 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 16 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2686 1371.2446 1435.2220 Red. masses -- 1.3859 2.4104 4.2096 Frc consts -- 1.4756 2.6703 5.1090 IR Inten -- 5.1343 31.9951 6.5625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 2 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 3 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 4 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 5 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 6 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 7 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 8 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 9 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 10 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 11 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 12 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 13 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 14 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 15 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 16 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0061 1605.0203 1763.8497 Red. masses -- 10.2235 8.7250 9.9429 Frc consts -- 13.5531 13.2427 18.2258 IR Inten -- 258.6175 48.8642 7.7054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 3 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 4 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 5 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 6 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 7 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 8 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 9 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 10 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 11 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.08 -0.10 0.02 12 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 13 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 14 1 -0.12 0.01 0.22 -0.04 -0.18 -0.02 0.06 0.00 -0.04 15 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 16 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 17 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 18 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2010 2723.4199 2729.5713 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7831 4.8046 IR Inten -- 7.0627 37.1665 41.5755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 5 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.12 0.22 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 8 1 -0.08 0.10 0.07 -0.02 0.06 0.02 -0.19 0.60 0.23 9 1 0.12 0.01 -0.07 -0.06 -0.01 0.04 -0.61 -0.12 0.35 10 6 -0.44 0.05 0.24 -0.02 -0.08 -0.01 0.00 0.01 0.00 11 1 -0.16 -0.21 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 12 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 13 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 15 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -- 2736.1801 2739.2867 2750.1014 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7349 4.7331 4.7824 IR Inten -- 101.5108 34.8589 135.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 5 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 8 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 9 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 15 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 16 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.27 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -- 2769.2416 2780.2988 2790.1314 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5332 217.4708 151.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 5 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 8 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 9 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 10 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 11 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 12 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1158.085401915.321692100.53147 X 0.99860 0.02359 -0.04725 Y -0.02258 0.99950 0.02194 Z 0.04774 -0.02085 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07479 0.04522 0.04123 Rotational constants (GHZ): 1.55838 0.94227 0.85918 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.9 (Joules/Mol) 82.43258 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.54 132.11 209.76 253.08 320.88 (Kelvin) 376.43 442.09 473.77 489.24 578.41 617.43 654.56 708.41 791.60 862.20 869.93 1038.21 1127.63 1185.94 1209.91 1242.57 1324.00 1360.99 1366.98 1412.65 1421.66 1476.19 1495.12 1636.28 1649.89 1669.92 1701.44 1790.55 1878.41 1911.99 1934.10 1972.91 2064.96 2158.17 2309.26 2537.78 2544.04 3918.39 3927.24 3936.75 3941.22 3956.78 3984.32 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095628 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.534 Vibration 1 0.596 1.975 4.546 Vibration 2 0.602 1.955 3.621 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.651 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103328D-43 -43.985782 -101.281005 Total V=0 0.273937D+17 16.437651 37.849090 Vib (Bot) 0.156208D-57 -57.806298 -133.103920 Vib (Bot) 1 0.360055D+01 0.556369 1.281087 Vib (Bot) 2 0.223845D+01 0.349948 0.805784 Vib (Bot) 3 0.139250D+01 0.143794 0.331097 Vib (Bot) 4 0.114346D+01 0.058220 0.134056 Vib (Bot) 5 0.885798D+00 -0.052665 -0.121266 Vib (Bot) 6 0.741784D+00 -0.129723 -0.298698 Vib (Bot) 7 0.616373D+00 -0.210157 -0.483904 Vib (Bot) 8 0.567677D+00 -0.245898 -0.566202 Vib (Bot) 9 0.546052D+00 -0.262766 -0.605042 Vib (Bot) 10 0.442697D+00 -0.353893 -0.814870 Vib (Bot) 11 0.406300D+00 -0.391153 -0.900663 Vib (Bot) 12 0.375431D+00 -0.425470 -0.979682 Vib (Bot) 13 0.336057D+00 -0.473587 -1.090475 Vib (Bot) 14 0.285179D+00 -0.544882 -1.254638 Vib (Bot) 15 0.249365D+00 -0.603164 -1.388836 Vib (Bot) 16 0.245782D+00 -0.609450 -1.403309 Vib (V=0) 0.414128D+03 2.617135 6.026175 Vib (V=0) 1 0.413510D+01 0.616486 1.419512 Vib (V=0) 2 0.279361D+01 0.446166 1.027336 Vib (V=0) 3 0.197954D+01 0.296565 0.682865 Vib (V=0) 4 0.174800D+01 0.242540 0.558470 Vib (V=0) 5 0.151717D+01 0.181035 0.416848 Vib (V=0) 6 0.139456D+01 0.144438 0.332581 Vib (V=0) 7 0.129367D+01 0.111824 0.257485 Vib (V=0) 8 0.125648D+01 0.099155 0.228312 Vib (V=0) 9 0.124039D+01 0.093557 0.215423 Vib (V=0) 10 0.116782D+01 0.067375 0.155137 Vib (V=0) 11 0.114427D+01 0.058527 0.134764 Vib (V=0) 12 0.112526D+01 0.051252 0.118013 Vib (V=0) 13 0.110244D+01 0.042355 0.097526 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105873D+01 0.024787 0.057073 Vib (V=0) 16 0.105714D+01 0.024134 0.055570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772684D+06 5.888002 13.557626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014103 -0.000046817 -0.000015415 2 6 -0.000039458 0.000006278 0.000006754 3 6 0.000022795 0.000004060 -0.000003058 4 1 0.000004372 -0.000000478 0.000003817 5 1 -0.000001640 0.000001038 0.000001806 6 6 -0.000004598 0.000001554 0.000000981 7 6 -0.000004314 -0.000000329 -0.000009807 8 1 0.000000162 -0.000000266 0.000000509 9 1 -0.000001102 0.000000552 -0.000001440 10 6 0.000000184 0.000000312 0.000004229 11 1 0.000000128 0.000000450 -0.000000261 12 1 -0.000000009 -0.000000235 -0.000000438 13 6 0.000023617 0.000002885 0.000004873 14 1 0.000015028 -0.000004301 0.000003373 15 6 0.000022721 0.000043575 -0.000017025 16 1 0.000004558 0.000001654 0.000010648 17 8 0.000009066 -0.000026810 -0.000041205 18 16 -0.000008823 0.000014990 0.000073015 19 8 -0.000028585 0.000001889 -0.000021356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073015 RMS 0.000017827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061331 RMS 0.000016641 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 --- -0.06421 0.00215 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04656 Eigenvalues --- 0.06080 0.07774 0.07993 0.08517 0.08589 Eigenvalues --- 0.09239 0.10117 0.10407 0.10655 0.10774 Eigenvalues --- 0.10868 0.14119 0.14727 0.14863 0.16119 Eigenvalues --- 0.18472 0.22872 0.25905 0.26379 0.26833 Eigenvalues --- 0.26938 0.27187 0.27651 0.27936 0.28115 Eigenvalues --- 0.28725 0.36838 0.37733 0.39063 0.45022 Eigenvalues --- 0.49932 0.53993 0.61822 0.75672 0.76879 Eigenvalues --- 0.83742 Eigenvectors required to have negative eigenvalues: R16 R18 D5 D23 D7 1 0.77732 -0.21978 0.18896 -0.18256 0.16072 R1 R3 D9 R5 D31 1 0.15878 -0.15194 -0.14968 -0.14616 0.14240 Angle between quadratic step and forces= 74.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120719 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66851 -0.00001 0.00000 -0.00008 -0.00008 2.66843 R2 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R3 2.62289 0.00005 0.00000 0.00011 0.00011 2.62300 R4 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R5 2.62388 0.00001 0.00000 0.00006 0.00006 2.62393 R6 2.81188 -0.00002 0.00000 -0.00003 -0.00003 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.79268 0.00000 0.00000 0.00002 0.00002 2.79270 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.81292 0.00001 0.00000 -0.00001 -0.00001 2.81291 R11 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R12 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R13 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R16 3.67302 0.00001 0.00000 0.00003 0.00003 3.67305 R17 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R18 2.78056 0.00005 0.00000 0.00017 0.00017 2.78073 R19 2.70168 0.00002 0.00000 0.00003 0.00003 2.70171 A1 2.08279 -0.00001 0.00000 0.00002 0.00002 2.08281 A2 2.09094 0.00001 0.00000 0.00007 0.00007 2.09101 A3 2.10148 0.00000 0.00000 -0.00006 -0.00006 2.10142 A4 2.09721 0.00001 0.00000 0.00004 0.00004 2.09725 A5 2.06055 -0.00002 0.00000 -0.00003 -0.00003 2.06052 A6 2.11446 0.00001 0.00000 0.00003 0.00003 2.11449 A7 2.15254 0.00001 0.00000 0.00000 0.00000 2.15254 A8 2.01076 -0.00002 0.00000 -0.00004 -0.00004 2.01072 A9 2.11987 0.00001 0.00000 0.00004 0.00004 2.11991 A10 2.16493 -0.00001 0.00000 -0.00002 -0.00002 2.16491 A11 2.01235 0.00002 0.00000 0.00003 0.00003 2.01237 A12 2.10577 -0.00001 0.00000 -0.00001 -0.00001 2.10576 A13 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A14 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A15 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A16 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A17 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A18 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A19 2.08771 0.00001 0.00000 -0.00001 -0.00001 2.08770 A20 2.11554 0.00002 0.00000 0.00002 0.00002 2.11557 A21 1.70048 -0.00004 0.00000 -0.00023 -0.00023 1.70025 A22 2.04577 -0.00002 0.00000 -0.00008 -0.00008 2.04569 A23 1.58656 0.00003 0.00000 0.00016 0.00016 1.58672 A24 1.66661 0.00001 0.00000 0.00029 0.00029 1.66690 A25 2.09820 0.00000 0.00000 0.00018 0.00018 2.09838 A26 2.09279 0.00000 0.00000 -0.00011 -0.00011 2.09269 A27 2.03314 0.00000 0.00000 -0.00005 -0.00005 2.03309 A28 2.08092 -0.00002 0.00000 -0.00015 -0.00015 2.08077 A29 2.24497 -0.00001 0.00000 -0.00011 -0.00011 2.24486 D1 0.01740 0.00000 0.00000 0.00041 0.00041 0.01782 D2 3.00228 0.00001 0.00000 0.00068 0.00068 3.00296 D3 -2.98942 -0.00002 0.00000 0.00022 0.00022 -2.98919 D4 -0.00454 -0.00001 0.00000 0.00048 0.00048 -0.00406 D5 -0.46959 0.00001 0.00000 0.00036 0.00036 -0.46924 D6 3.04697 0.00001 0.00000 0.00029 0.00029 3.04726 D7 2.80824 0.00000 0.00000 0.00015 0.00016 2.80839 D8 0.04161 -0.00001 0.00000 0.00009 0.00009 0.04170 D9 0.51220 -0.00001 0.00000 -0.00031 -0.00031 0.51189 D10 -2.91496 -0.00001 0.00000 -0.00057 -0.00057 -2.91553 D11 -1.15115 -0.00002 0.00000 -0.00036 -0.00036 -1.15151 D12 -2.78773 0.00000 0.00000 -0.00004 -0.00004 -2.78777 D13 0.06829 0.00000 0.00000 -0.00030 -0.00030 0.06798 D14 1.83210 -0.00002 0.00000 -0.00010 -0.00010 1.83201 D15 0.08386 0.00000 0.00000 0.00207 0.00207 0.08592 D16 -3.07548 0.00000 0.00000 0.00192 0.00192 -3.07356 D17 -3.05226 -0.00001 0.00000 0.00166 0.00166 -3.05061 D18 0.07159 -0.00001 0.00000 0.00151 0.00151 0.07309 D19 -3.12873 0.00000 0.00000 -0.00009 -0.00009 -3.12882 D20 -0.00043 0.00000 0.00000 -0.00008 -0.00008 -0.00051 D21 0.00706 0.00000 0.00000 0.00034 0.00034 0.00740 D22 3.13536 0.00000 0.00000 0.00035 0.00035 3.13571 D23 0.41414 -0.00001 0.00000 -0.00140 -0.00140 0.41275 D24 -3.09006 -0.00001 0.00000 -0.00135 -0.00135 -3.09140 D25 -2.72209 -0.00001 0.00000 -0.00180 -0.00180 -2.72389 D26 0.05690 -0.00001 0.00000 -0.00175 -0.00175 0.05515 D27 0.01140 0.00000 0.00000 0.00001 0.00001 0.01140 D28 -3.13331 0.00000 0.00000 0.00001 0.00001 -3.13331 D29 -3.11155 0.00000 0.00000 0.00016 0.00016 -3.11138 D30 0.02693 0.00000 0.00000 0.00017 0.00017 0.02709 D31 -0.53393 0.00001 0.00000 -0.00076 -0.00076 -0.53469 D32 2.88201 0.00000 0.00000 -0.00053 -0.00053 2.88148 D33 1.19526 -0.00002 0.00000 -0.00094 -0.00094 1.19432 D34 2.59057 0.00001 0.00000 -0.00091 -0.00091 2.58966 D35 -0.27667 0.00000 0.00000 -0.00067 -0.00067 -0.27734 D36 -1.96342 -0.00002 0.00000 -0.00108 -0.00108 -1.96450 D37 0.89881 -0.00004 0.00000 -0.00067 -0.00067 0.89814 D38 -1.19616 -0.00005 0.00000 -0.00067 -0.00067 -1.19683 D39 3.03711 -0.00003 0.00000 -0.00063 -0.00063 3.03648 D40 -1.85559 -0.00006 0.00000 -0.00028 -0.00028 -1.85587 Item Value Threshold Converged? 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-0.00000406,0.00000306,-0.00000437,0.00000048,-0.00000382,0.00000164,- 0.00000104,-0.00000181,0.00000460,-0.00000155,-0.00000098,0.00000431,0 .00000033,0.00000981,-0.00000016,0.00000027,-0.00000051,0.00000110,-0. 00000055,0.00000144,-0.00000018,-0.00000031,-0.00000423,-0.00000013,-0 .00000045,0.00000026,0.,0.00000023,0.00000044,-0.00002362,-0.00000289, -0.00000487,-0.00001503,0.00000430,-0.00000337,-0.00002272,-0.00004357 ,0.00001702,-0.00000456,-0.00000165,-0.00001065,-0.00000907,0.00002681 ,0.00004121,0.00000882,-0.00001499,-0.00007301,0.00002858,-0.00000189, 0.00002136|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 13:35:18 2016.