Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tuto rial part 3\xylene opt min pm6 endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 2.81782 -1.07088 0.06492 C 1.58623 -1.3915 0.63648 C 0.53585 -0.45909 0.62367 C 0.72854 0.80047 0.02491 C 1.96894 1.1092 -0.55408 C 3.01063 0.18098 -0.53077 H -0.96162 -0.27002 2.15666 H 3.62855 -1.798 0.07694 H 1.43671 -2.37047 1.08807 C -0.78849 -0.80184 1.20248 C -0.35721 1.83628 0.00157 H 2.1208 2.07774 -1.02947 H 3.96997 0.42757 -0.98181 H -0.28663 2.49425 -0.89042 S -2.08515 -0.29043 0.00741 O -1.70083 1.33598 -0.04361 O -1.80766 -0.98015 -1.24764 H -0.32944 2.45943 0.92131 H -0.88968 -1.87868 1.42368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,15) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.104 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,16) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1113 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9468 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2567 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8652 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6984 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6646 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6156 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5564 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6733 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7664 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4392 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9206 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6397 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9471 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0236 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3944 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1646 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.6355 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.4856 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3686 estimate D2E/DX2 ! ! A24 A(15,10,19) 109.7174 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.0482 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9393 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.8583 estimate D2E/DX2 ! ! A28 A(14,11,16) 103.9369 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3237 estimate D2E/DX2 ! ! A30 A(16,11,18) 104.1849 estimate D2E/DX2 ! ! A31 A(10,15,16) 97.3816 estimate D2E/DX2 ! ! A32 A(10,15,17) 107.0958 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9523 estimate D2E/DX2 ! ! A34 A(11,16,15) 123.6153 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2664 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9491 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3635 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0612 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6192 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5687 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6247 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.273 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9609 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0713 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2093 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2586 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4608 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 107.6134 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -133.2472 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -11.8128 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -74.0732 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 45.0662 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 166.5007 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.452 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2769 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8495 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4216 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -150.0027 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -30.9265 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 87.5604 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.7112 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 149.7874 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -91.7258 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9935 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2811 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -59.282 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 57.5417 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 61.6816 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 178.5053 estimate D2E/DX2 ! ! D41 D(19,10,15,16) 177.4969 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -65.6794 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 3.1893 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 126.612 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -118.9072 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 37.4119 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -74.7223 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817823 -1.070877 0.064915 2 6 0 1.586226 -1.391504 0.636476 3 6 0 0.535853 -0.459090 0.623669 4 6 0 0.728536 0.800474 0.024909 5 6 0 1.968938 1.109199 -0.554082 6 6 0 3.010630 0.180975 -0.530773 7 1 0 -0.961615 -0.270021 2.156663 8 1 0 3.628546 -1.798003 0.076935 9 1 0 1.436714 -2.370466 1.088068 10 6 0 -0.788491 -0.801835 1.202481 11 6 0 -0.357213 1.836282 0.001571 12 1 0 2.120800 2.077737 -1.029465 13 1 0 3.969972 0.427570 -0.981806 14 1 0 -0.286628 2.494246 -0.890422 15 16 0 -2.085145 -0.290427 0.007408 16 8 0 -1.700829 1.335976 -0.043608 17 8 0 -1.807655 -0.980154 -1.247641 18 1 0 -0.329435 2.459430 0.921306 19 1 0 -0.889676 -1.878678 1.423679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427731 1.404579 0.000000 4 C 2.805116 2.431957 1.407886 0.000000 5 C 2.420020 2.795964 2.429066 1.403260 0.000000 6 C 1.399697 2.421588 2.804807 2.429097 1.395444 7 H 4.393283 3.171780 2.151332 2.923516 4.223568 8 H 1.089095 2.156246 3.414141 3.894207 3.406509 9 H 2.154817 1.088419 2.163464 3.418579 3.884326 10 C 3.791034 2.511444 1.485390 2.501088 3.786949 11 C 4.305397 3.820820 2.540336 1.500764 2.499676 12 H 3.405478 3.885455 3.417660 2.163678 1.089549 13 H 2.160652 3.407361 3.893185 3.414592 2.156781 14 H 4.822902 4.575812 3.419231 2.176523 2.668156 15 S 4.965028 3.884207 2.697750 3.017809 4.325484 16 O 5.120833 4.325089 2.944532 2.488628 3.712035 17 O 4.808958 3.903528 3.043902 3.349968 4.371393 18 H 4.806423 4.310519 3.058606 2.162167 3.046705 19 H 4.030426 2.643316 2.165036 3.428268 4.583734 6 7 8 9 10 6 C 0.000000 7 H 4.817099 0.000000 8 H 2.160436 5.265888 0.000000 9 H 3.407009 3.362402 2.480772 0.000000 10 C 4.289919 1.106011 4.665771 2.724928 0.000000 11 C 3.790224 3.073473 5.394440 4.700572 2.930503 12 H 2.153647 5.016439 4.303345 4.973774 4.662348 13 H 1.088383 5.887034 2.488108 4.304739 5.378245 14 H 4.043820 4.169113 5.889632 5.527183 3.936529 15 S 5.145754 2.425290 5.909643 4.230589 1.836042 16 O 4.875367 2.822562 6.183736 4.986239 2.637297 17 O 5.007793 3.579016 5.654702 4.232545 2.659622 18 H 4.296036 3.061970 5.874037 5.145385 3.305396 19 H 4.824359 1.769242 4.715353 2.401371 1.103974 11 12 13 14 15 11 C 0.000000 12 H 2.694788 0.000000 13 H 4.655752 2.478863 0.000000 14 H 1.110653 2.447146 4.732668 0.000000 15 S 2.740196 4.936930 6.177257 3.434409 0.000000 16 O 1.434452 4.015840 5.819227 2.014609 1.671971 17 O 3.405382 4.983077 5.952590 3.809539 1.458723 18 H 1.111304 3.155131 5.122030 1.812568 3.388132 19 H 4.013332 5.543834 5.892480 4.984094 2.440801 16 17 18 19 16 O 0.000000 17 O 2.612578 0.000000 18 H 2.018398 4.326685 0.000000 19 H 3.625590 2.964116 4.402889 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 -2.823472 -0.914122 0.155657 2 6 0 -1.609038 -1.421608 -0.306860 3 6 0 -0.509653 -0.567320 -0.492297 4 6 0 -0.635842 0.804710 -0.202900 5 6 0 -1.859741 1.302805 0.269447 6 6 0 -2.950193 0.449713 0.443840 7 1 0 1.001401 -0.815347 -2.003399 8 1 0 -3.672422 -1.581229 0.298423 9 1 0 -1.511256 -2.484788 -0.518385 10 6 0 0.796216 -1.102791 -0.955288 11 6 0 0.504442 1.760048 -0.401336 12 1 0 -1.960521 2.361472 0.506483 13 1 0 -3.896358 0.843293 0.810503 14 1 0 0.466454 2.608907 0.313888 15 16 0 2.114392 -0.397437 0.110516 16 8 0 1.818746 1.214533 -0.220595 17 8 0 1.795337 -0.763431 1.486061 18 1 0 0.513855 2.154628 -1.440189 19 1 0 0.839597 -2.205376 -0.920874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721336 0.7881465 0.6593663 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335589491897 -1.727440417972 0.294149001038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.040641614055 -2.686450501039 -0.579882093635 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 -0.963104558813 -1.072079544776 -0.930307077507 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.201566844607 1.520682042997 -0.383425171396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.514400765216 2.461945505497 0.509180457130 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.575055871713 0.849833551941 0.838735242661 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.892373045340 -1.540782783295 -3.785874911129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.939871348824 -2.988089111542 0.563938431613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.855860865651 -4.695569684208 -0.979605462085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.504630851046 -2.083973771264 -1.805232308158 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.953256366635 3.326009367726 -0.758414898419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.704847560822 4.462534842726 0.957113309848 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.363049341916 1.593593179040 1.531629193909 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.881469625682 4.930120429286 0.593162985467 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 S15 Shell 15 SPD 6 bf 39 - 47 3.995621557351 -0.751046644504 0.208844640341 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 O16 Shell 16 SP 6 bf 48 - 51 3.436932643409 2.295135198342 -0.416864819597 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 O17 Shell 17 SP 6 bf 52 - 55 3.392694892181 -1.442675183375 2.808248113684 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 H18 Shell 18 S 6 bf 56 - 56 0.971044805123 4.071657654283 -2.721562482660 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.586608010461 -4.167555732615 -1.740200573405 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 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 344.5163221534 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) = -0.772092688174E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03878 0.31539 -0.19847 -0.10290 0.37636 2 1PX 0.02194 0.09701 -0.04158 0.05713 0.03211 3 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00180 4 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00978 5 2 C 1S 0.07680 0.32295 -0.16511 0.21086 0.25497 6 1PX 0.03218 -0.00439 0.03383 0.14501 -0.12129 7 1PY 0.03038 0.12373 -0.04252 0.00397 0.00505 8 1PZ -0.00084 0.02150 -0.01827 -0.04450 0.03820 9 3 C 1S 0.19457 0.34956 -0.04124 0.38890 -0.09623 10 1PX 0.05638 -0.10115 0.08501 0.08820 -0.08685 11 1PY 0.01967 0.05662 0.05000 -0.11835 -0.14882 12 1PZ 0.00798 0.03381 -0.01973 -0.05005 0.00393 13 4 C 1S 0.15490 0.37769 0.06917 -0.05807 -0.39549 14 1PX 0.04274 -0.07703 0.13680 0.08759 -0.02963 15 1PY -0.03902 -0.05921 0.06419 -0.17608 -0.08996 16 1PZ -0.00762 0.00820 -0.02402 -0.06266 0.00664 17 5 C 1S 0.05697 0.34204 -0.09840 -0.30888 -0.19512 18 1PX 0.02430 0.02681 0.05761 0.04199 -0.16312 19 1PY -0.02306 -0.11714 0.05820 0.02390 -0.04633 20 1PZ -0.00957 -0.03181 -0.00511 -0.00847 0.04527 21 6 C 1S 0.03572 0.31782 -0.18346 -0.29505 0.18301 22 1PX 0.02043 0.11109 -0.03773 -0.04991 -0.04416 23 1PY -0.00580 -0.04054 0.03609 -0.03473 -0.14212 24 1PZ -0.00691 -0.04202 0.01859 0.00899 -0.01203 25 7 H 1S 0.08259 0.03725 0.02933 0.18717 -0.02676 26 8 H 1S 0.00834 0.08982 -0.06507 -0.03930 0.15807 27 9 H 1S 0.02611 0.09301 -0.05303 0.10821 0.10441 28 10 C 1S 0.23713 0.08122 0.03028 0.44594 -0.06252 29 1PX 0.02371 -0.08406 0.00718 -0.09485 0.03073 30 1PY 0.05885 0.02476 0.04056 0.01500 -0.02363 31 1PZ 0.07845 -0.00228 -0.01661 0.01393 -0.00404 32 11 C 1S 0.13840 0.17022 0.36039 -0.16168 -0.27353 33 1PX 0.03384 -0.04594 0.14919 -0.02102 0.20559 34 1PY -0.07554 -0.04640 -0.08138 -0.02183 -0.00200 35 1PZ 0.01619 0.00655 0.01610 -0.02697 0.00382 36 12 H 1S 0.01624 0.10328 -0.01906 -0.13359 -0.10109 37 13 H 1S 0.00740 0.09044 -0.05953 -0.11855 0.07471 38 14 H 1S 0.04193 0.06477 0.13037 -0.08935 -0.12504 39 15 S 1S 0.57344 -0.16794 -0.05310 0.02661 0.08318 40 1PX -0.18068 0.00705 -0.02524 -0.06853 0.01272 41 1PY 0.00910 0.03228 0.17729 -0.05010 0.14031 42 1PZ 0.17273 -0.12590 -0.18238 -0.16482 -0.05021 43 1D 0 0.04642 -0.02785 -0.04172 -0.02204 -0.01827 44 1D+1 -0.00803 0.01164 0.01764 0.02247 0.00242 45 1D-1 -0.03034 0.01487 0.01051 0.01859 -0.00605 46 1D+2 -0.01174 0.00535 -0.01146 0.00945 -0.02365 47 1D-2 0.00446 -0.00419 -0.01567 0.00949 -0.00717 48 16 O 1S 0.28674 0.04788 0.62554 -0.17025 0.43314 49 1PX -0.06856 -0.05933 -0.19120 0.05577 0.05897 50 1PY -0.12483 0.03423 -0.00035 -0.04992 -0.09654 51 1PZ 0.03418 -0.02234 -0.02799 -0.01731 0.01976 52 17 O 1S 0.47866 -0.25612 -0.33198 -0.23450 -0.09927 53 1PX 0.03299 -0.02937 -0.03627 -0.03361 -0.00041 54 1PY 0.07713 -0.02917 -0.00914 -0.03137 0.01706 55 1PZ -0.26290 0.10948 0.11419 0.04294 0.01595 56 18 H 1S 0.04504 0.06658 0.13794 -0.06161 -0.12117 57 19 H 1S 0.08334 0.02788 -0.00767 0.19465 -0.01524 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 1 1 C 1S 0.16989 0.27187 0.26244 -0.05534 0.20893 2 1PX 0.10192 -0.13743 -0.02773 0.15719 -0.07409 3 1PY -0.15997 0.06583 -0.10311 -0.21822 -0.12488 4 1PZ -0.06099 0.05360 -0.00963 -0.08696 -0.00472 5 2 C 1S 0.34552 -0.12296 -0.03923 0.32049 -0.14930 6 1PX -0.05209 -0.13262 -0.23154 -0.06168 -0.21539 7 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01256 8 1PZ 0.01350 0.02907 0.07556 -0.01228 0.05115 9 3 C 1S 0.07490 -0.19302 -0.16121 -0.25309 -0.12623 10 1PX -0.15117 0.19073 -0.00129 -0.08268 0.11633 11 1PY -0.03962 -0.07805 0.20598 -0.26097 0.12342 12 1PZ 0.03225 -0.07521 0.05510 -0.01390 -0.05461 13 4 C 1S 0.02667 -0.18254 0.23769 -0.13990 0.16361 14 1PX 0.12862 0.17100 0.06496 -0.14600 -0.15111 15 1PY 0.00845 0.14587 0.07416 0.30332 0.05242 16 1PZ -0.04356 -0.03745 -0.00943 0.10264 0.05279 17 5 C 1S -0.30932 -0.13755 -0.13248 0.31339 0.11181 18 1PX 0.11910 -0.12388 0.21329 0.04144 0.23509 19 1PY 0.02667 0.02522 -0.00370 0.18038 0.01846 20 1PZ -0.03192 0.04041 -0.06722 0.02102 -0.07043 21 6 C 1S -0.28324 0.24964 -0.17782 -0.18812 -0.20468 22 1PX -0.04487 -0.12301 -0.02665 0.12725 0.08330 23 1PY -0.14700 -0.12007 -0.20096 0.17253 -0.14029 24 1PZ -0.01336 0.01473 -0.02880 -0.00641 -0.05254 25 7 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08225 0.16479 0.16596 -0.02449 0.17947 27 9 H 1S 0.15214 -0.02694 -0.04104 0.24964 -0.07714 28 10 C 1S -0.26095 0.32739 -0.12667 0.09283 0.24587 29 1PX -0.08940 0.08034 0.17923 0.12728 0.02550 30 1PY -0.02482 -0.04387 0.10275 -0.13031 -0.09305 31 1PZ 0.00391 -0.04208 0.05286 -0.02629 -0.19547 32 11 C 1S 0.29789 0.32567 0.02521 0.07283 -0.19852 33 1PX 0.03506 0.01378 -0.24014 -0.03424 0.01501 34 1PY 0.03577 0.08801 -0.06864 0.12857 -0.10316 35 1PZ -0.00677 -0.03947 0.00169 0.02829 0.04938 36 12 H 1S -0.13454 -0.03366 -0.08265 0.24652 0.03863 37 13 H 1S -0.13803 0.15176 -0.11406 -0.11383 -0.18172 38 14 H 1S 0.13759 0.16293 -0.01147 0.10596 -0.12047 39 15 S 1S -0.22251 0.00795 0.35016 0.15175 -0.29712 40 1PX 0.05612 -0.07150 -0.02059 0.00508 -0.00106 41 1PY -0.06072 -0.17854 0.09495 -0.02703 -0.02839 42 1PZ 0.18550 -0.07076 -0.11448 -0.05802 -0.01110 43 1D 0 0.02962 0.01205 -0.02341 -0.00319 0.00671 44 1D+1 -0.02319 0.01483 0.01149 0.00597 0.00561 45 1D-1 -0.01076 0.01949 0.00231 0.00735 0.00313 46 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 47 1D-2 -0.00425 0.01285 -0.00615 0.00658 0.00745 48 16 O 1S -0.03996 -0.24067 -0.19235 -0.00986 0.20684 49 1PX -0.14976 -0.16743 0.10767 0.03658 0.05967 50 1PY 0.20094 0.15141 -0.28472 -0.01872 0.09289 51 1PZ -0.02206 -0.06615 0.04777 0.01341 -0.01942 52 17 O 1S 0.29131 -0.02802 -0.32224 -0.11930 0.30770 53 1PX 0.02086 -0.01789 0.00583 0.01219 -0.03203 54 1PY 0.00053 -0.04206 0.04361 -0.00284 -0.06213 55 1PZ -0.00101 -0.01522 -0.08312 -0.04580 0.17360 56 18 H 1S 0.13886 0.18010 -0.00250 0.04491 -0.14356 57 19 H 1S -0.10166 0.17164 -0.11246 0.12374 0.16663 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 1 1 C 1S -0.01634 -0.04392 0.06568 -0.14791 0.07913 2 1PX 0.22500 0.03880 -0.20316 0.18034 0.23953 3 1PY 0.13192 0.28157 0.05852 0.11926 0.02082 4 1PZ -0.03986 0.01500 0.11118 -0.00573 -0.06158 5 2 C 1S -0.05145 -0.00930 -0.09745 0.13776 -0.03224 6 1PX -0.07157 0.15471 0.18505 -0.02249 -0.17055 7 1PY 0.23883 0.15513 0.04435 -0.19483 0.21824 8 1PZ 0.07875 -0.06577 0.01967 0.01279 0.09282 9 3 C 1S -0.07894 -0.03198 0.09509 -0.20778 0.04340 10 1PX -0.16264 -0.18181 0.04119 -0.06423 0.13269 11 1PY 0.08482 -0.15897 -0.16569 0.03851 -0.02849 12 1PZ 0.10260 -0.07634 0.10414 0.10116 -0.04459 13 4 C 1S -0.06495 -0.00211 0.01746 0.16375 -0.19071 14 1PX -0.20311 -0.11454 -0.07732 0.15205 0.15269 15 1PY -0.14762 0.17598 0.05852 0.09806 -0.03110 16 1PZ 0.05717 -0.03236 0.22027 0.10871 0.04620 17 5 C 1S 0.00092 -0.12165 0.00725 -0.13429 0.03487 18 1PX 0.01968 0.13002 0.21944 0.02452 -0.20406 19 1PY -0.24668 -0.14399 0.06638 -0.25651 0.05539 20 1PZ -0.04392 -0.11207 0.03028 0.01163 0.12430 21 6 C 1S -0.07062 0.06366 -0.04043 0.15701 -0.04725 22 1PX 0.28188 -0.00391 -0.09856 -0.02970 0.26677 23 1PY -0.09112 -0.20524 -0.17941 0.03640 0.00383 24 1PZ -0.09964 -0.06059 0.04068 0.05134 -0.05668 25 7 H 1S 0.01102 0.12644 -0.18947 0.04478 0.10861 26 8 H 1S -0.17747 -0.15623 0.12521 -0.22500 -0.10397 27 9 H 1S -0.18726 -0.08273 -0.06590 0.20300 -0.19399 28 10 C 1S 0.02796 0.04666 0.00635 0.02163 0.05163 29 1PX 0.25742 -0.01502 -0.13108 0.19410 -0.12621 30 1PY -0.07229 -0.18357 -0.18452 -0.16197 0.24057 31 1PZ 0.03625 -0.21989 0.22654 -0.06387 -0.09503 32 11 C 1S -0.00888 0.10824 -0.03842 0.00488 0.06933 33 1PX 0.26722 -0.22735 0.03985 -0.07667 -0.02031 34 1PY 0.09816 0.26270 0.11261 -0.28911 0.10207 35 1PZ -0.03263 -0.06286 0.41938 0.29183 0.28516 36 12 H 1S -0.16147 -0.17346 0.04345 -0.24551 0.09349 37 13 H 1S -0.23488 -0.02917 0.00263 0.12016 -0.19928 38 14 H 1S 0.01753 0.16284 0.21594 -0.02938 0.21919 39 15 S 1S 0.14037 0.01168 0.02144 -0.07914 -0.06592 40 1PX -0.03523 0.17938 -0.01273 -0.08758 -0.08648 41 1PY -0.26570 0.19156 -0.06902 0.01360 0.22386 42 1PZ -0.05223 0.02041 0.13566 -0.03923 0.02113 43 1D 0 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0.85009 38 14 H 1S 0.00000 0.00000 0.85355 39 15 S 1S 0.00000 0.00000 0.00000 1.83438 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07473 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.73857 42 1PZ 0.00000 0.76694 43 1D 0 0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09338 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10802 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.05197 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.38012 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46552 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.87777 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77187 54 1PY 0.00000 0.00000 0.00000 1.65143 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36791 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86075 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00491 4 1PZ 0.97659 5 2 C 1S 1.10822 6 1PX 0.98561 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07875 10 1PX 0.92137 11 1PY 0.94389 12 1PZ 0.95550 13 4 C 1S 1.10108 14 1PX 0.98443 15 1PY 0.98574 16 1PZ 1.04007 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06044 20 1PZ 0.98888 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02285 25 7 H 1S 0.80712 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18801 31 1PZ 1.17274 32 11 C 1S 1.09685 33 1PX 0.80118 34 1PY 0.99355 35 1PZ 1.11939 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85355 39 15 S 1S 1.83438 40 1PX 1.07473 41 1PY 0.73857 42 1PZ 0.76694 43 1D 0 0.09151 44 1D+1 0.09338 45 1D-1 0.10802 46 1D+2 0.05197 47 1D-2 0.01775 48 16 O 1S 1.86245 49 1PX 1.38012 50 1PY 1.46552 51 1PZ 1.87777 52 17 O 1S 1.88394 53 1PX 1.77187 54 1PY 1.65143 55 1PZ 1.36791 56 18 H 1S 0.86075 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111155 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111319 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125207 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164443 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846206 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853554 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777249 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585867 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675157 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860749 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111155 2 C -0.194254 3 C 0.100500 4 C -0.111319 5 C -0.125207 6 C -0.164443 7 H 0.192884 8 H 0.145570 9 H 0.153794 10 C -0.609073 11 C -0.010968 12 H 0.147115 13 H 0.149909 14 H 0.146446 15 S 1.222751 16 O -0.585867 17 O -0.675157 18 H 0.139251 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034415 2 C -0.040459 3 C 0.100500 4 C -0.111319 5 C 0.021908 6 C -0.014534 10 C -0.226969 11 C 0.274729 15 S 1.222751 16 O -0.585867 17 O -0.675157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6185 Y= 0.1596 Z= -3.7740 Tot= 3.8276 N-N= 3.445163221534D+02 E-N=-6.173546592788D+02 KE=-3.445378053887D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160611 -0.946818 2 O -1.103384 -1.079039 3 O -1.066609 -0.930367 4 O -0.999373 -0.990457 5 O -0.981918 -0.939561 6 O -0.920228 -0.884582 7 O -0.864860 -0.843795 8 O -0.808204 -0.729557 9 O -0.784475 -0.773748 10 O -0.704607 -0.677331 11 O -0.649154 -0.585667 12 O -0.614000 -0.546832 13 O -0.605524 -0.563890 14 O -0.579894 -0.574296 15 O -0.567257 -0.527897 16 O -0.547351 -0.484172 17 O -0.528225 -0.507402 18 O -0.526365 -0.456194 19 O -0.514896 -0.487292 20 O -0.490340 -0.426838 21 O -0.477015 -0.449576 22 O -0.468105 -0.387541 23 O -0.447664 -0.433646 24 O -0.439972 -0.360058 25 O -0.406693 -0.299232 26 O -0.398218 -0.294315 27 O -0.359301 -0.384734 28 O -0.351569 -0.381439 29 O -0.323499 -0.280619 30 V 0.000632 -0.244971 31 V 0.004608 -0.274508 32 V 0.011890 -0.160581 33 V 0.030056 -0.154385 34 V 0.053171 -0.121439 35 V 0.090119 -0.236927 36 V 0.115161 -0.137755 37 V 0.123884 -0.211234 38 V 0.138620 -0.195344 39 V 0.160813 -0.229685 40 V 0.169832 -0.217468 41 V 0.174435 -0.173055 42 V 0.178791 -0.214515 43 V 0.181035 -0.221547 44 V 0.188141 -0.220741 45 V 0.193079 -0.243359 46 V 0.200373 -0.248420 47 V 0.202286 -0.261646 48 V 0.209569 -0.247691 49 V 0.211051 -0.232287 50 V 0.216524 -0.130301 51 V 0.220709 -0.229564 52 V 0.222612 -0.147359 53 V 0.223792 -0.208094 54 V 0.227153 -0.189567 55 V 0.237555 -0.121035 56 V 0.241775 -0.103812 57 V 0.274401 -0.031708 Total kinetic energy from orbitals=-3.445378053887D+01 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 0.000059645 0.000034048 0.000098866 2 6 0.000042372 0.000026650 0.000033281 3 6 0.000020408 -0.000043075 -0.000045645 4 6 -0.000026957 -0.000000735 -0.000070107 5 6 0.000028142 -0.000038255 -0.000018194 6 6 0.000034024 0.000034751 0.000064102 7 1 0.000004906 -0.000022472 -0.000016181 8 1 -0.000002911 0.000014064 0.000014401 9 1 0.000003234 0.000005234 0.000004539 10 6 0.000014056 -0.000083306 -0.000065493 11 6 -0.000134157 0.000024516 -0.000185007 12 1 0.000001868 -0.000005872 -0.000002682 13 1 -0.000001073 0.000004963 0.000011025 14 1 -0.000058529 -0.000153947 0.000127610 15 16 -0.000073857 -0.000019748 0.000052635 16 8 0.000216823 0.000118047 0.000249089 17 8 -0.000108904 0.000198103 -0.000022985 18 1 -0.000021121 -0.000099269 -0.000211196 19 1 0.000002032 0.000006303 -0.000018057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249089 RMS 0.000082163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263093 RMS 0.000093663 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21047 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39569 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13405666D-05 EMin= 1.07657086D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689136 RMS(Int)= 0.00002376 Iteration 2 RMS(Cart)= 0.00002888 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 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65439 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66073 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80738 R8 2.65178 0.00003 0.00000 0.00012 0.00012 2.65190 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83609 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.09006 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R14 3.46962 0.00010 0.00000 0.00051 0.00051 3.47012 R15 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R16 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R17 2.71072 -0.00023 0.00000 -0.00075 -0.00075 2.70997 R18 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00009 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09210 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10599 0.00008 0.00000 -0.00063 -0.00063 2.10536 A9 2.08769 -0.00007 0.00000 0.00100 0.00099 2.08868 A10 2.08665 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12360 -0.00007 0.00000 0.00072 0.00071 2.12431 A12 2.07286 0.00007 0.00000 -0.00061 -0.00060 2.07226 A13 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A19 1.94420 -0.00007 0.00000 -0.00113 -0.00112 1.94307 A20 1.88783 0.00022 0.00000 0.00291 0.00290 1.89073 A21 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96574 A22 1.89343 -0.00018 0.00000 -0.00164 -0.00164 1.89179 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.91493 0.00005 0.00000 0.00035 0.00036 1.91529 A25 1.95561 0.00004 0.00000 0.00049 0.00049 1.95610 A26 2.02352 0.00023 0.00000 0.00176 0.00175 2.02527 A27 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A28 1.81404 -0.00003 0.00000 0.00006 0.00007 1.81411 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81837 -0.00017 0.00000 -0.00132 -0.00132 1.81705 A31 1.69963 -0.00009 0.00000 0.00057 0.00056 1.70019 A32 1.86917 0.00026 0.00000 0.00175 0.00175 1.87093 A33 1.97139 -0.00016 0.00000 -0.00119 -0.00118 1.97021 A34 2.15749 0.00002 0.00000 0.00045 0.00044 2.15794 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00246 -0.00803 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12948 D3 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00634 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00083 0.00083 -0.00023 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13406 0.00000 0.00000 0.00045 0.00045 3.13451 D8 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11759 0.00008 0.00000 0.00620 0.00620 3.12379 D11 -3.12890 -0.00002 0.00000 -0.00179 -0.00179 -3.13069 D12 -0.01677 0.00002 0.00000 0.00305 0.00305 -0.01372 D13 0.00125 0.00003 0.00000 0.00135 0.00135 0.00260 D14 -3.12779 0.00008 0.00000 0.00624 0.00624 -3.12155 D15 -3.11120 -0.00001 0.00000 -0.00341 -0.00342 -3.11461 D16 0.04295 0.00004 0.00000 0.00148 0.00148 0.04442 D17 1.87821 -0.00011 0.00000 -0.01083 -0.01083 1.86738 D18 -2.32560 -0.00024 0.00000 -0.01167 -0.01168 -2.33728 D19 -0.20617 -0.00006 0.00000 -0.00930 -0.00930 -0.21547 D20 -1.29282 -0.00007 0.00000 -0.00601 -0.00601 -1.29883 D21 0.78655 -0.00020 0.00000 -0.00686 -0.00686 0.77970 D22 2.90598 -0.00002 0.00000 -0.00448 -0.00448 2.90150 D23 -0.00789 -0.00008 0.00000 -0.00298 -0.00299 -0.01088 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12962 D25 3.12151 -0.00013 0.00000 -0.00772 -0.00772 3.11379 D26 -0.02481 -0.00005 0.00000 -0.00408 -0.00408 -0.02889 D27 -2.61804 0.00001 0.00000 0.00503 0.00503 -2.61301 D28 -0.53977 0.00017 0.00000 0.00679 0.00679 -0.53298 D29 1.52822 0.00003 0.00000 0.00559 0.00559 1.53381 D30 0.53601 0.00006 0.00000 0.00988 0.00988 0.54589 D31 2.61428 0.00022 0.00000 0.01164 0.01164 2.62592 D32 -1.60092 0.00009 0.00000 0.01044 0.01044 -1.59047 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14148 0.00006 0.00000 0.00241 0.00241 -3.13907 D35 -3.12905 -0.00002 0.00000 -0.00173 -0.00173 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.03467 0.00014 0.00000 0.00479 0.00479 -1.02987 D38 1.00429 0.00001 0.00000 0.00426 0.00426 1.00855 D39 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D40 3.11550 -0.00006 0.00000 0.00365 0.00365 3.11916 D41 3.09791 0.00003 0.00000 0.00284 0.00284 3.10075 D42 -1.14632 -0.00010 0.00000 0.00231 0.00231 -1.14401 D43 0.05566 -0.00021 0.00000 -0.00859 -0.00859 0.04707 D44 2.20980 -0.00004 0.00000 -0.00683 -0.00683 2.20296 D45 -2.07532 -0.00010 0.00000 -0.00753 -0.00753 -2.08285 D46 0.65296 0.00001 0.00000 0.00280 0.00280 0.65576 D47 -1.30415 -0.00019 0.00000 0.00090 0.00090 -1.30325 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036043 0.001800 NO RMS Displacement 0.006890 0.001200 NO Predicted change in Energy=-1.070297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820985 -1.068974 0.069176 2 6 0 1.587579 -1.391977 0.635452 3 6 0 0.535308 -0.461674 0.618725 4 6 0 0.727679 0.797930 0.019685 5 6 0 1.969029 1.107719 -0.556856 6 6 0 3.013016 0.182286 -0.527869 7 1 0 -0.956698 -0.278238 2.156812 8 1 0 3.633570 -1.793895 0.086075 9 1 0 1.438994 -2.370316 1.088685 10 6 0 -0.788208 -0.805498 1.199326 11 6 0 -0.356633 1.835330 -0.001502 12 1 0 2.120912 2.076422 -1.031883 13 1 0 3.973644 0.430768 -0.975097 14 1 0 -0.290436 2.489968 -0.895876 15 16 0 -2.091273 -0.285621 0.014513 16 8 0 -1.701787 1.339404 -0.035144 17 8 0 -1.826728 -0.971094 -1.245589 18 1 0 -0.321692 2.461462 0.915504 19 1 0 -0.889910 -1.883167 1.416145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395095 0.000000 3 C 2.427991 1.404642 0.000000 4 C 2.805300 2.431931 1.407999 0.000000 5 C 2.419863 2.795636 2.429103 1.403323 0.000000 6 C 1.399639 2.421464 2.805067 2.429320 1.395412 7 H 4.387982 3.166749 2.150684 2.926189 4.224305 8 H 1.089078 2.156254 3.414346 3.894377 3.406380 9 H 2.154714 1.088414 2.163429 3.418554 3.884002 10 C 3.791166 2.511230 1.485600 2.502089 3.787734 11 C 4.305489 3.821149 2.540958 1.500794 2.499308 12 H 3.405282 3.885131 3.417686 2.163662 1.089543 13 H 2.160637 3.407282 3.893440 3.414775 2.156773 14 H 4.824762 4.576177 3.418780 2.176649 2.670342 15 S 4.974626 3.891470 2.700924 3.020033 4.330578 16 O 5.125099 4.327825 2.945509 2.489680 3.714936 17 O 4.831090 3.920835 3.051949 3.354901 4.382190 18 H 4.801736 4.309610 3.060597 2.161252 3.041030 19 H 4.030878 2.643615 2.165124 3.428553 4.583848 6 7 8 9 10 6 C 0.000000 7 H 4.814377 0.000000 8 H 2.160395 5.258872 0.000000 9 H 3.406842 3.355149 2.480656 0.000000 10 C 4.290481 1.105971 4.665659 2.724210 0.000000 11 C 3.790007 3.079865 5.394504 4.701089 2.932954 12 H 2.153515 5.018355 4.303175 4.973459 4.663340 13 H 1.088376 5.883861 2.488144 4.304616 5.378820 14 H 4.046432 4.174419 5.891819 5.527365 3.936717 15 S 5.154307 2.424202 5.920628 4.238228 1.836309 16 O 4.879658 2.824287 6.188562 4.988940 2.638020 17 O 5.026781 3.579572 5.680246 4.251070 2.661495 18 H 4.289317 3.074092 5.868570 5.145492 3.312284 19 H 4.824740 1.768853 4.715817 2.401736 1.103958 11 12 13 14 15 11 C 0.000000 12 H 2.694076 0.000000 13 H 4.655318 2.478713 0.000000 14 H 1.110332 2.450330 4.735922 0.000000 15 S 2.740012 4.941325 6.186740 3.431576 0.000000 16 O 1.434055 4.018671 5.824058 2.014092 1.671787 17 O 3.403667 4.991682 5.973500 3.802820 1.458668 18 H 1.110928 3.147520 5.113512 1.811873 3.389641 19 H 4.015137 5.544027 5.892918 4.982882 2.441310 16 17 18 19 16 O 0.000000 17 O 2.611358 0.000000 18 H 2.016782 4.326418 0.000000 19 H 3.626341 2.965524 4.410137 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 -2.829101 -0.912898 0.154407 2 6 0 -1.613060 -1.423000 -0.300930 3 6 0 -0.511674 -0.570678 -0.483996 4 6 0 -0.637264 0.802190 -0.197778 5 6 0 -1.861995 1.302269 0.270487 6 6 0 -2.954798 0.451384 0.440632 7 1 0 0.993811 -0.829217 -1.997969 8 1 0 -3.679954 -1.578342 0.293419 9 1 0 -1.516388 -2.486459 -0.511540 10 6 0 0.793258 -1.109041 -0.946947 11 6 0 0.501942 1.757873 -0.400909 12 1 0 -1.962566 2.361627 0.504476 13 1 0 -3.902092 0.847119 0.802004 14 1 0 0.468239 2.605621 0.315348 15 16 0 2.118340 -0.395849 0.105453 16 8 0 1.817904 1.213975 -0.230815 17 8 0 1.812123 -0.753695 1.485994 18 1 0 0.504611 2.153762 -1.438900 19 1 0 0.836821 -2.211353 -0.905314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767690 0.7856502 0.6573960 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 344.4167445751 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001478 -0.000730 -0.000226 Ang= 0.19 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) = -0.772254786662E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 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 -0.000002390 -0.000041448 -0.000032953 2 6 0.000027534 0.000083043 0.000169638 3 6 -0.000059671 0.000052676 -0.000009003 4 6 -0.000050713 -0.000150639 0.000101760 5 6 0.000023522 0.000087559 0.000164269 6 6 0.000006272 0.000004448 -0.000017777 7 1 0.000006923 0.000012582 0.000061734 8 1 0.000001825 0.000008250 0.000021145 9 1 -0.000019977 -0.000027953 -0.000050301 10 6 0.000011980 0.000057499 -0.000310345 11 6 -0.000099424 -0.000059217 -0.000288104 12 1 -0.000027990 -0.000022184 -0.000076587 13 1 -0.000002618 0.000002627 -0.000004005 14 1 0.000031695 -0.000086726 -0.000048109 15 16 0.000024530 -0.000133834 0.000083001 16 8 0.000088576 0.000007499 0.000296066 17 8 0.000010221 0.000130347 0.000042760 18 1 0.000040181 0.000079733 0.000000392 19 1 -0.000010476 -0.000004262 -0.000103580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310345 RMS 0.000093470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178230 RMS 0.000057058 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1256D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12478 Eigenvalues --- 0.15036 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21105 0.21693 0.22000 0.22644 0.23617 Eigenvalues --- 0.24407 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34524 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37596 0.39524 0.40648 Eigenvalues --- 0.41477 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44218271D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08305 -1.08305 Iteration 1 RMS(Cart)= 0.01383711 RMS(Int)= 0.00010889 Iteration 2 RMS(Cart)= 0.00012934 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63629 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00004 -0.00002 -0.00005 2.05801 R4 2.65439 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65190 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83604 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R14 3.47012 -0.00018 0.00055 -0.00171 -0.00116 3.46896 R15 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R16 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R17 2.70997 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R18 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09898 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00031 2.75617 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A2 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A6 2.09210 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10536 -0.00001 -0.00068 -0.00153 -0.00216 2.10320 A9 2.08868 -0.00002 0.00108 0.00168 0.00268 2.09136 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12431 0.00003 0.00076 0.00185 0.00253 2.12683 A12 2.07226 -0.00005 -0.00066 -0.00175 -0.00235 2.06991 A13 2.10234 -0.00001 0.00030 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.94307 -0.00004 -0.00122 -0.00052 -0.00173 1.94134 A20 1.89073 0.00015 0.00314 0.00352 0.00661 1.89734 A21 1.96574 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A22 1.89179 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A25 1.95610 -0.00003 0.00053 -0.00083 -0.00028 1.95582 A26 2.02527 0.00004 0.00190 0.00148 0.00328 2.02855 A27 1.93394 -0.00006 -0.00098 -0.00101 -0.00198 1.93196 A28 1.81411 0.00006 0.00007 0.00063 0.00074 1.81485 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A30 1.81705 -0.00004 -0.00143 -0.00016 -0.00156 1.81550 A31 1.70019 -0.00002 0.00061 0.00036 0.00090 1.70109 A32 1.87093 0.00005 0.00190 0.00050 0.00240 1.87333 A33 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 A34 2.15794 -0.00002 0.00048 0.00031 0.00068 2.15862 D1 -0.00803 0.00000 -0.00267 0.00100 -0.00167 -0.00971 D2 3.12948 -0.00004 0.00075 -0.00320 -0.00246 3.12702 D3 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00316 -0.00200 -0.00728 D5 -0.00023 0.00001 0.00090 0.00055 0.00145 0.00121 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D7 3.13451 0.00000 0.00049 0.00051 0.00099 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00204 -0.00057 0.00625 D10 3.12379 -0.00004 0.00672 -0.00195 0.00475 3.12854 D11 -3.13069 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01372 0.00000 0.00330 0.00225 0.00554 -0.00818 D13 0.00260 0.00002 0.00146 0.00154 0.00300 0.00559 D14 -3.12155 0.00001 0.00676 0.00115 0.00791 -3.11364 D15 -3.11461 0.00004 -0.00370 0.00149 -0.00221 -3.11683 D16 0.04442 0.00003 0.00160 0.00111 0.00270 0.04712 D17 1.86738 -0.00005 -0.01173 -0.01017 -0.02190 1.84548 D18 -2.33728 -0.00008 -0.01265 -0.00908 -0.02174 -2.35902 D19 -0.21547 -0.00005 -0.01007 -0.00924 -0.01932 -0.23480 D20 -1.29883 -0.00008 -0.00651 -0.01011 -0.01662 -1.31545 D21 0.77970 -0.00010 -0.00743 -0.00901 -0.01646 0.76324 D22 2.90150 -0.00007 -0.00485 -0.00918 -0.01404 2.88746 D23 -0.01088 -0.00001 -0.00323 0.00000 -0.00324 -0.01412 D24 3.12962 -0.00005 0.00071 -0.00449 -0.00378 3.12584 D25 3.11379 0.00000 -0.00836 0.00041 -0.00794 3.10585 D26 -0.02889 -0.00004 -0.00442 -0.00407 -0.00848 -0.03738 D27 -2.61301 0.00005 0.00545 0.01213 0.01760 -2.59541 D28 -0.53298 0.00014 0.00735 0.01342 0.02079 -0.51219 D29 1.53381 0.00008 0.00606 0.01347 0.01952 1.55333 D30 0.54589 0.00003 0.01070 0.01173 0.02245 0.56834 D31 2.62592 0.00013 0.01261 0.01302 0.02564 2.65156 D32 -1.59047 0.00007 0.01131 0.01307 0.02437 -1.56611 D33 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00342 0.00156 -3.12921 D36 0.00361 0.00003 -0.00132 0.00290 0.00158 0.00519 D37 -1.02987 0.00007 0.00519 0.00489 0.01011 -1.01977 D38 1.00855 -0.00004 0.00462 0.00302 0.00764 1.01620 D39 1.08073 0.00007 0.00453 0.00593 0.01046 1.09119 D40 3.11916 -0.00005 0.00396 0.00406 0.00800 3.12716 D41 3.10075 0.00006 0.00308 0.00503 0.00812 3.10887 D42 -1.14401 -0.00006 0.00250 0.00316 0.00566 -1.13835 D43 0.04707 -0.00015 -0.00930 -0.01793 -0.02724 0.01983 D44 2.20296 -0.00012 -0.00740 -0.01759 -0.02499 2.17797 D45 -2.08285 -0.00008 -0.00816 -0.01742 -0.02557 -2.10842 D46 0.65576 0.00000 0.00303 0.00871 0.01171 0.66747 D47 -1.30325 -0.00001 0.00098 0.00859 0.00956 -1.29369 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058130 0.001800 NO RMS Displacement 0.013832 0.001200 NO Predicted change in Energy=-1.618343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826033 -1.065380 0.077421 2 6 0 1.590425 -1.391394 0.637063 3 6 0 0.534754 -0.465040 0.613210 4 6 0 0.726488 0.794523 0.013983 5 6 0 1.969289 1.106232 -0.558490 6 6 0 3.016541 0.184821 -0.522152 7 1 0 -0.949565 -0.299695 2.159045 8 1 0 3.641185 -1.787179 0.101127 9 1 0 1.442425 -2.369857 1.090261 10 6 0 -0.787653 -0.813737 1.193094 11 6 0 -0.355547 1.834243 -0.007989 12 1 0 2.119589 2.073605 -1.036777 13 1 0 3.978340 0.435630 -0.965533 14 1 0 -0.298575 2.476194 -0.911725 15 16 0 -2.101292 -0.276719 0.028728 16 8 0 -1.703178 1.345978 -0.014372 17 8 0 -1.857489 -0.949948 -1.241922 18 1 0 -0.304931 2.472633 0.899545 19 1 0 -0.889486 -1.894076 1.395766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395066 0.000000 3 C 2.428464 1.404686 0.000000 4 C 2.805593 2.431636 1.407954 0.000000 5 C 2.419564 2.794820 2.428923 1.403368 0.000000 6 C 1.399565 2.421165 2.805465 2.429717 1.395370 7 H 4.378878 3.155913 2.149453 2.933899 4.228633 8 H 1.089050 2.156268 3.414703 3.894642 3.406194 9 H 2.154501 1.088431 2.163278 3.418222 3.883189 10 C 3.790353 2.509605 1.485468 2.503882 3.788806 11 C 4.305526 3.821993 2.542680 1.500766 2.497581 12 H 3.404956 3.884324 3.417437 2.163534 1.089569 13 H 2.160694 3.407120 3.893831 3.415084 2.156775 14 H 4.825384 4.574418 3.416243 2.176167 2.672971 15 S 4.990279 3.904017 2.706626 3.023924 4.339010 16 O 5.131942 4.331905 2.946521 2.491623 3.720290 17 O 4.867173 3.951401 3.065857 3.361162 4.397634 18 H 4.795451 4.311841 3.068709 2.159652 3.027373 19 H 4.028628 2.641643 2.164023 3.427719 4.581872 6 7 8 9 10 6 C 0.000000 7 H 4.811816 0.000000 8 H 2.160426 5.246201 0.000000 9 H 3.406479 3.339085 2.480413 0.000000 10 C 4.290814 1.106127 4.664182 2.721274 0.000000 11 C 3.788923 3.098804 5.394485 4.702479 2.939577 12 H 2.153339 5.026484 4.302991 4.972645 4.664882 13 H 1.088370 5.881151 2.488437 4.304406 5.379152 14 H 4.048723 4.190343 5.892701 5.524784 3.936127 15 S 5.168047 2.421829 5.938247 4.250413 1.835697 16 O 4.886909 2.828412 6.196147 4.992240 2.638281 17 O 5.055882 3.579628 5.721902 4.283066 2.663157 18 H 4.276386 3.112507 5.861339 5.151634 3.334579 19 H 4.822579 1.768687 4.713226 2.399481 1.103892 11 12 13 14 15 11 C 0.000000 12 H 2.691096 0.000000 13 H 4.653556 2.478506 0.000000 14 H 1.109993 2.454635 4.739071 0.000000 15 S 2.739551 4.947238 6.201445 3.422393 0.000000 16 O 1.433372 4.023469 5.832074 2.013837 1.671377 17 O 3.395606 5.000111 6.004425 3.778583 1.458502 18 H 1.110730 3.128396 5.096499 1.811284 3.397672 19 H 4.019450 5.542047 5.890585 4.977243 2.439900 16 17 18 19 16 O 0.000000 17 O 2.608059 0.000000 18 H 2.014867 4.325549 0.000000 19 H 3.626091 2.964087 4.433518 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 -2.838478 -0.910065 0.152952 2 6 0 -1.620603 -1.424820 -0.292038 3 6 0 -0.515320 -0.576580 -0.470876 4 6 0 -0.639357 0.797762 -0.191352 5 6 0 -1.865259 1.302079 0.269375 6 6 0 -2.961812 0.455215 0.435056 7 1 0 0.982068 -0.862792 -1.986151 8 1 0 -3.692278 -1.572609 0.287452 9 1 0 -1.525239 -2.489468 -0.497252 10 6 0 0.788045 -1.122742 -0.928655 11 6 0 0.498538 1.754101 -0.398494 12 1 0 -1.963634 2.362068 0.501551 13 1 0 -3.910003 0.854876 0.789673 14 1 0 0.473607 2.594867 0.325783 15 16 0 2.124746 -0.394149 0.097096 16 8 0 1.817003 1.210851 -0.253291 17 8 0 1.838914 -0.731595 1.486937 18 1 0 0.487019 2.159791 -1.432420 19 1 0 0.830661 -2.224095 -0.867141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852932 0.7816693 0.6542752 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 344.2773700158 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003192 -0.001193 -0.000248 Ang= 0.39 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) = -0.772486742456E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 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 -0.000035120 -0.000078698 -0.000081987 2 6 0.000043747 -0.000062566 0.000017186 3 6 -0.000015216 0.000244091 -0.000054943 4 6 -0.000109001 -0.000338599 0.000338005 5 6 0.000060646 0.000117476 0.000029702 6 6 -0.000019342 -0.000000257 -0.000065619 7 1 0.000031176 0.000032434 0.000137602 8 1 0.000006545 0.000005787 0.000021765 9 1 0.000009651 -0.000020254 0.000010042 10 6 -0.000189576 0.000197189 -0.000252745 11 6 -0.000064521 -0.000062219 -0.000391122 12 1 0.000008444 0.000018555 -0.000010649 13 1 0.000000982 0.000004907 0.000004319 14 1 0.000128293 0.000020604 -0.000265709 15 16 0.000102721 -0.000117235 0.000013047 16 8 -0.000060048 0.000058030 0.000518074 17 8 0.000153006 -0.000113029 -0.000054266 18 1 -0.000010965 0.000234536 0.000174362 19 1 -0.000041422 -0.000140753 -0.000087065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518074 RMS 0.000145723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307380 RMS 0.000085277 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6958D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09401 0.10323 0.12366 0.12504 Eigenvalues --- 0.15787 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21220 0.21714 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25803 0.31352 0.32509 0.32912 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35609 0.38697 0.39699 0.40805 Eigenvalues --- 0.41478 0.44523 0.45347 0.45805 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46996699D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78803 -0.76249 -0.02554 Iteration 1 RMS(Cart)= 0.01695475 RMS(Int)= 0.00019112 Iteration 2 RMS(Cart)= 0.00022107 RMS(Int)= 0.00006097 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66045 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65248 R9 2.83604 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.09028 0.00013 0.00023 0.00048 0.00071 2.09098 R14 3.46896 -0.00031 -0.00090 -0.00149 -0.00235 3.46661 R15 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R16 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R17 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70722 R18 2.09898 0.00028 -0.00031 0.00058 0.00026 2.09924 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09574 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00016 0.00008 0.00023 2.09404 A4 2.09984 -0.00002 0.00053 0.00027 0.00077 2.10061 A5 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10320 -0.00005 -0.00172 -0.00112 -0.00272 2.10048 A9 2.09136 0.00002 0.00214 0.00128 0.00326 2.09463 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12683 0.00016 0.00201 0.00213 0.00393 2.13077 A12 2.06991 -0.00017 -0.00187 -0.00190 -0.00362 2.06629 A13 2.10291 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.94134 0.00001 -0.00140 -0.00030 -0.00169 1.93965 A20 1.89734 -0.00007 0.00529 0.00139 0.00659 1.90393 A21 1.96441 0.00001 -0.00106 -0.00062 -0.00164 1.96277 A22 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88780 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A25 1.95582 -0.00010 -0.00021 -0.00094 -0.00109 1.95473 A26 2.02855 -0.00015 0.00263 0.00084 0.00318 2.03173 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81485 0.00016 0.00058 0.00126 0.00195 1.81680 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81550 0.00001 -0.00126 -0.00132 -0.00251 1.81299 A31 1.70109 0.00011 0.00072 -0.00005 0.00051 1.70160 A32 1.87333 -0.00019 0.00194 -0.00009 0.00186 1.87519 A33 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96364 A34 2.15862 -0.00008 0.00055 -0.00060 -0.00035 2.15827 D1 -0.00971 0.00003 -0.00138 -0.00089 -0.00227 -0.01198 D2 3.12702 0.00000 -0.00192 0.00104 -0.00089 3.12613 D3 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D4 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00891 D5 0.00121 -0.00001 0.00116 0.00010 0.00126 0.00248 D6 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13274 D7 3.13551 0.00001 0.00079 0.00122 0.00201 3.13751 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00034 0.00659 D10 3.12854 -0.00007 0.00390 0.00034 0.00423 3.13277 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00818 -0.00004 0.00444 -0.00158 0.00285 -0.00534 D13 0.00559 -0.00001 0.00240 0.00018 0.00258 0.00818 D14 -3.11364 -0.00008 0.00639 -0.00092 0.00546 -3.10818 D15 -3.11683 0.00004 -0.00183 0.00061 -0.00123 -3.11806 D16 0.04712 -0.00002 0.00216 -0.00049 0.00165 0.04877 D17 1.84548 0.00000 -0.01753 -0.00718 -0.02471 1.82077 D18 -2.35902 0.00008 -0.01743 -0.00601 -0.02349 -2.38251 D19 -0.23480 -0.00004 -0.01547 -0.00679 -0.02227 -0.25707 D20 -1.31545 -0.00005 -0.01325 -0.00760 -0.02085 -1.33630 D21 0.76324 0.00003 -0.01315 -0.00643 -0.01963 0.74361 D22 2.88746 -0.00009 -0.01118 -0.00721 -0.01841 2.86906 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12584 -0.00001 -0.00296 0.00063 -0.00234 3.12350 D25 3.10585 0.00010 -0.00646 0.00014 -0.00629 3.09956 D26 -0.03738 0.00005 -0.00679 0.00175 -0.00502 -0.04240 D27 -2.59541 0.00007 0.01400 0.01302 0.02707 -2.56834 D28 -0.51219 0.00009 0.01656 0.01458 0.03118 -0.48100 D29 1.55333 0.00006 0.01553 0.01345 0.02896 1.58229 D30 0.56834 0.00001 0.01794 0.01190 0.02988 0.59822 D31 2.65156 0.00002 0.02050 0.01347 0.03399 2.68556 D32 -1.56611 0.00000 0.01947 0.01233 0.03177 -1.53434 D33 0.01075 -0.00002 0.00085 0.00083 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00119 -0.00077 0.00043 -3.12878 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 -1.01977 -0.00004 0.00809 0.00139 0.00953 -1.01024 D38 1.01620 -0.00003 0.00613 0.00056 0.00671 1.02291 D39 1.09119 -0.00001 0.00835 0.00206 0.01043 1.10162 D40 3.12716 0.00000 0.00640 0.00124 0.00761 3.13477 D41 3.10887 0.00003 0.00647 0.00193 0.00844 3.11731 D42 -1.13835 0.00004 0.00452 0.00110 0.00562 -1.13273 D43 0.01983 -0.00008 -0.02168 -0.02062 -0.04231 -0.02247 D44 2.17797 -0.00019 -0.01987 -0.02034 -0.04021 2.13776 D45 -2.10842 -0.00011 -0.02034 -0.02018 -0.04048 -2.14890 D46 0.66747 0.00007 0.00930 0.01266 0.02190 0.68936 D47 -1.29369 0.00022 0.00756 0.01301 0.02058 -1.27311 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056213 0.001800 NO RMS Displacement 0.016941 0.001200 NO Predicted change in Energy=-1.451318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830994 -1.061883 0.085706 2 6 0 1.593165 -1.391334 0.638282 3 6 0 0.533983 -0.468735 0.608201 4 6 0 0.724874 0.790912 0.009124 5 6 0 1.969244 1.104701 -0.559435 6 6 0 3.019909 0.187587 -0.515775 7 1 0 -0.941978 -0.326973 2.163195 8 1 0 3.649087 -1.780003 0.117050 9 1 0 1.446398 -2.369691 1.092241 10 6 0 -0.787432 -0.823867 1.186692 11 6 0 -0.354799 1.833498 -0.016471 12 1 0 2.118418 2.071380 -1.039615 13 1 0 3.983159 0.441469 -0.954201 14 1 0 -0.310253 2.455731 -0.934604 15 16 0 -2.111196 -0.266450 0.045573 16 8 0 -1.704430 1.354064 0.014913 17 8 0 -1.887236 -0.922685 -1.237505 18 1 0 -0.284763 2.490884 0.876260 19 1 0 -0.889793 -1.907771 1.370653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395027 0.000000 3 C 2.429215 1.404977 0.000000 4 C 2.806146 2.431454 1.407851 0.000000 5 C 2.419278 2.793949 2.428795 1.403631 0.000000 6 C 1.399515 2.420834 2.806049 2.430372 1.395314 7 H 4.369367 3.144069 2.148619 2.944161 4.235282 8 H 1.089016 2.156284 3.415337 3.895161 3.406027 9 H 2.154201 1.088486 2.163430 3.418063 3.882370 10 C 3.789700 2.507990 1.485566 2.506242 3.790461 11 C 4.306152 3.823977 2.545668 1.501111 2.495422 12 H 3.404622 3.883506 3.417296 2.163658 1.089630 13 H 2.160777 3.406940 3.894404 3.415630 2.156750 14 H 4.825150 4.571310 3.412548 2.175714 2.676218 15 S 5.005953 3.916498 2.711907 3.026985 4.346962 16 O 5.139249 4.335888 2.947045 2.493730 3.726652 17 O 4.902240 3.981381 3.078149 3.363572 4.409365 18 H 4.791145 4.319127 3.082458 2.158980 3.010527 19 H 4.026272 2.639726 2.163168 3.426923 4.579772 6 7 8 9 10 6 C 0.000000 7 H 4.810218 0.000000 8 H 2.160496 5.232196 0.000000 9 H 3.406071 3.320237 2.480034 0.000000 10 C 4.291536 1.106501 4.662728 2.718178 0.000000 11 C 3.787741 3.124637 5.395027 4.705353 2.948959 12 H 2.153085 5.037471 4.302787 4.971874 4.667211 13 H 1.088358 5.879254 2.488799 4.304149 5.379873 14 H 4.050911 4.211755 5.892690 5.520745 3.934890 15 S 5.181651 2.419722 5.956241 4.263286 1.834452 16 O 4.895067 2.832372 6.204268 4.995468 2.637675 17 O 5.082683 3.579545 5.763738 4.316788 2.663844 18 H 4.261901 3.166773 5.855942 5.164180 3.366989 19 H 4.820260 1.769115 4.710549 2.397639 1.104159 11 12 13 14 15 11 C 0.000000 12 H 2.687045 0.000000 13 H 4.651340 2.478137 0.000000 14 H 1.110012 2.461137 4.742470 0.000000 15 S 2.738350 4.953051 6.216258 3.407992 0.000000 16 O 1.432601 4.029980 5.841290 2.014691 1.671067 17 O 3.381690 5.004882 6.033466 3.740630 1.458455 18 H 1.110870 3.101909 5.076007 1.811385 3.410101 19 H 4.025844 5.540069 5.888084 4.968926 2.437538 16 17 18 19 16 O 0.000000 17 O 2.604909 0.000000 18 H 2.012395 4.323005 0.000000 19 H 3.625083 2.961043 4.467511 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 -2.848444 -0.906048 0.151093 2 6 0 -1.628716 -1.426600 -0.281791 3 6 0 -0.518811 -0.583145 -0.456877 4 6 0 -0.640506 0.792879 -0.185227 5 6 0 -1.867736 1.302507 0.266840 6 6 0 -2.968759 0.460598 0.427582 7 1 0 0.970449 -0.904308 -1.971974 8 1 0 -3.705990 -1.564839 0.279802 9 1 0 -1.535747 -2.492503 -0.481810 10 6 0 0.783029 -1.139397 -0.907102 11 6 0 0.496720 1.750327 -0.393415 12 1 0 -1.963903 2.363617 0.495081 13 1 0 -3.918106 0.865319 0.773217 14 1 0 0.483219 2.578837 0.345176 15 16 0 2.130803 -0.393410 0.089000 16 8 0 1.816955 1.205372 -0.282296 17 8 0 1.863491 -0.704410 1.488613 18 1 0 0.468667 2.173386 -1.420189 19 1 0 0.824321 -2.239377 -0.820452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945416 0.7778543 0.6512521 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 344.1463797402 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003846 -0.001096 -0.000055 Ang= 0.46 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) = -0.772717509150E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 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 -0.000112689 -0.000102692 -0.000060714 2 6 0.000049800 -0.000031528 0.000018717 3 6 0.000020631 0.000325141 -0.000177484 4 6 -0.000191761 -0.000410536 0.000451460 5 6 0.000102245 0.000142670 0.000083387 6 6 -0.000085660 0.000040068 -0.000101072 7 1 0.000069304 0.000004898 0.000094385 8 1 -0.000005281 -0.000013343 -0.000024190 9 1 -0.000002272 -0.000004726 0.000002248 10 6 -0.000199943 0.000212182 -0.000076822 11 6 0.000100437 -0.000078736 -0.000459802 12 1 0.000007137 0.000016948 0.000017367 13 1 -0.000004274 -0.000008818 -0.000019715 14 1 0.000193944 0.000017296 -0.000333352 15 16 0.000046048 -0.000052041 -0.000112442 16 8 -0.000167294 0.000135885 0.000737484 17 8 0.000238608 -0.000332228 -0.000193623 18 1 -0.000041696 0.000284279 0.000194836 19 1 -0.000017284 -0.000144719 -0.000040668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737484 RMS 0.000190741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370953 RMS 0.000127183 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6877D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10396 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16923 Eigenvalues --- 0.21485 0.21771 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26311 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34862 0.34916 0.34995 Eigenvalues --- 0.35000 0.35604 0.39246 0.40261 0.41468 Eigenvalues --- 0.41974 0.44730 0.45346 0.45805 0.46628 Eigenvalues --- 0.93408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15510146D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92442 -0.24860 -0.95268 0.27686 Iteration 1 RMS(Cart)= 0.03153222 RMS(Int)= 0.00071912 Iteration 2 RMS(Cart)= 0.00082044 RMS(Int)= 0.00025874 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00013 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65583 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05708 R6 2.66045 -0.00028 -0.00030 -0.00039 -0.00086 2.65959 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65248 0.00005 0.00048 0.00043 0.00085 2.65333 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R14 3.46661 -0.00025 -0.00310 -0.00111 -0.00403 3.46258 R15 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R16 2.09762 0.00029 -0.00023 0.00039 0.00015 2.09777 R17 2.70722 0.00020 -0.00201 -0.00049 -0.00263 2.70459 R18 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09401 A3 2.09404 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10061 -0.00002 0.00107 0.00035 0.00130 2.10191 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10048 -0.00012 -0.00380 -0.00160 -0.00491 2.09557 A9 2.09463 0.00007 0.00455 0.00176 0.00574 2.10037 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13077 0.00024 0.00515 0.00293 0.00725 2.13801 A12 2.06629 -0.00026 -0.00477 -0.00265 -0.00677 2.05952 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.93965 0.00002 -0.00243 -0.00087 -0.00329 1.93636 A20 1.90393 -0.00021 0.00975 0.00154 0.01099 1.91492 A21 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A22 1.88780 0.00021 -0.00263 0.00046 -0.00217 1.88563 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.91243 -0.00004 -0.00248 -0.00041 -0.00271 1.90972 A25 1.95473 -0.00017 -0.00133 -0.00147 -0.00255 1.95218 A26 2.03173 -0.00023 0.00467 0.00122 0.00465 2.03638 A27 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A28 1.81680 0.00021 0.00228 0.00208 0.00483 1.82163 A29 1.90758 0.00002 -0.00015 0.00022 -0.00001 1.90758 A30 1.81299 0.00003 -0.00300 -0.00225 -0.00493 1.80806 A31 1.70160 0.00014 0.00092 -0.00078 -0.00054 1.70106 A32 1.87519 -0.00033 0.00286 0.00010 0.00300 1.87819 A33 1.96364 0.00014 -0.00493 -0.00030 -0.00513 1.95851 A34 2.15827 -0.00015 0.00001 -0.00137 -0.00269 2.15558 D1 -0.01198 0.00008 -0.00255 0.00012 -0.00245 -0.01442 D2 3.12613 0.00000 -0.00268 0.00095 -0.00175 3.12438 D3 3.13617 0.00006 -0.00303 0.00007 -0.00297 3.13320 D4 -0.00891 -0.00001 -0.00316 0.00090 -0.00227 -0.01118 D5 0.00248 -0.00002 0.00191 0.00007 0.00199 0.00446 D6 -3.13274 -0.00001 0.00129 -0.00012 0.00119 -3.13155 D7 3.13751 0.00000 0.00240 0.00013 0.00251 3.14002 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00401 D9 0.00659 -0.00005 -0.00045 -0.00014 -0.00056 0.00602 D10 3.13277 -0.00011 0.00540 0.00060 0.00595 3.13872 D11 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D12 -0.00534 -0.00003 0.00553 -0.00022 0.00525 -0.00008 D13 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01216 D14 -3.10818 -0.00012 0.00867 -0.00125 0.00735 -3.10083 D15 -3.11806 0.00002 -0.00169 -0.00075 -0.00245 -3.12051 D16 0.04877 -0.00006 0.00294 -0.00196 0.00091 0.04968 D17 1.82077 0.00004 -0.03465 -0.00991 -0.04453 1.77623 D18 -2.38251 0.00019 -0.03318 -0.00890 -0.04224 -2.42475 D19 -0.25707 0.00001 -0.03107 -0.00879 -0.03992 -0.29698 D20 -1.33630 -0.00002 -0.02884 -0.00919 -0.03802 -1.37432 D21 0.74361 0.00013 -0.02737 -0.00818 -0.03573 0.70788 D22 2.86906 -0.00005 -0.02527 -0.00806 -0.03341 2.83565 D23 -0.01773 0.00009 -0.00470 0.00025 -0.00448 -0.02221 D24 3.12350 0.00000 -0.00490 0.00099 -0.00394 3.11956 D25 3.09956 0.00018 -0.00904 0.00148 -0.00749 3.09207 D26 -0.04240 0.00009 -0.00924 0.00222 -0.00696 -0.04936 D27 -2.56834 0.00007 0.03552 0.01961 0.05537 -2.51297 D28 -0.48100 0.00004 0.04100 0.02214 0.06331 -0.41770 D29 1.58229 0.00005 0.03841 0.02019 0.05854 1.64083 D30 0.59822 -0.00002 0.04005 0.01839 0.05861 0.65682 D31 2.68556 -0.00004 0.04553 0.02092 0.06654 2.75210 D32 -1.53434 -0.00004 0.04294 0.01897 0.06177 -1.47257 D33 0.01244 -0.00007 0.00173 -0.00026 0.00149 0.01393 D34 -3.13553 -0.00007 0.00235 -0.00007 0.00229 -3.13324 D35 -3.12878 0.00003 0.00193 -0.00100 0.00096 -3.12783 D36 0.00643 0.00002 0.00255 -0.00081 0.00175 0.00818 D37 -1.01024 -0.00012 0.01431 0.00120 0.01575 -0.99449 D38 1.02291 0.00000 0.01019 0.00058 0.01083 1.03374 D39 1.10162 -0.00008 0.01555 0.00134 0.01696 1.11858 D40 3.13477 0.00003 0.01143 0.00072 0.01204 -3.13637 D41 3.11731 0.00000 0.01250 0.00130 0.01393 3.13124 D42 -1.13273 0.00011 0.00838 0.00068 0.00902 -1.12371 D43 -0.02247 -0.00006 -0.05514 -0.03096 -0.08607 -0.10854 D44 2.13776 -0.00026 -0.05217 -0.03047 -0.08265 2.05512 D45 -2.14890 -0.00014 -0.05261 -0.03030 -0.08272 -2.23162 D46 0.68936 0.00012 0.02738 0.01927 0.04640 0.73576 D47 -1.27311 0.00037 0.02524 0.01964 0.04489 -1.22822 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108283 0.001800 NO RMS Displacement 0.031460 0.001200 NO Predicted change in Energy=-2.514397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839123 -1.055761 0.100194 2 6 0 1.597843 -1.391047 0.640989 3 6 0 0.532681 -0.475129 0.599990 4 6 0 0.722125 0.784714 0.001937 5 6 0 1.969487 1.102911 -0.558670 6 6 0 3.025540 0.192928 -0.503638 7 1 0 -0.928305 -0.377327 2.170074 8 1 0 3.661612 -1.768146 0.142965 9 1 0 1.452849 -2.369564 1.095344 10 6 0 -0.787175 -0.842067 1.175217 11 6 0 -0.353931 1.831392 -0.032556 12 1 0 2.116743 2.068656 -1.041513 13 1 0 3.990937 0.451936 -0.934221 14 1 0 -0.334583 2.412873 -0.977973 15 16 0 -2.127336 -0.247746 0.076060 16 8 0 -1.704152 1.368488 0.072214 17 8 0 -1.936758 -0.870784 -1.228885 18 1 0 -0.248539 2.526220 0.828085 19 1 0 -0.890811 -1.931712 1.324671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394866 0.000000 3 C 2.430350 1.405402 0.000000 4 C 2.806899 2.430886 1.407396 0.000000 5 C 2.418726 2.792334 2.428398 1.404080 0.000000 6 C 1.399496 2.420220 2.806892 2.431366 1.395115 7 H 4.351802 3.122043 2.146907 2.962276 4.246687 8 H 1.088949 2.156241 3.416280 3.895840 3.405664 9 H 2.153638 1.088557 2.163554 3.417450 3.880819 10 C 3.788320 2.505012 1.485782 2.510177 3.793216 11 C 4.306840 3.827166 2.550733 1.501539 2.491135 12 H 3.404014 3.881960 3.416816 2.163851 1.089718 13 H 2.160982 3.406578 3.895226 3.416470 2.156633 14 H 4.823513 4.563454 3.403332 2.174340 2.683385 15 S 5.031817 3.937415 2.720643 3.031649 4.360173 16 O 5.149671 4.340704 2.946336 2.496508 3.736866 17 O 4.960816 4.032431 3.098299 3.365301 4.427573 18 H 4.784774 4.334641 3.109732 2.158136 2.978009 19 H 4.022318 2.636881 2.161741 3.424932 4.575720 6 7 8 9 10 6 C 0.000000 7 H 4.806955 0.000000 8 H 2.160669 5.206812 0.000000 9 H 3.405358 3.285413 2.479389 0.000000 10 C 4.292617 1.107087 4.659922 2.712440 0.000000 11 C 3.785143 3.171739 5.395560 4.710057 2.965434 12 H 2.152575 5.056624 4.302401 4.970383 4.671075 13 H 1.088337 5.875650 2.489487 4.303706 5.380941 14 H 4.055068 4.248285 5.891264 5.510468 3.928829 15 S 5.204073 2.416478 5.985650 4.284713 1.832320 16 O 4.907498 2.837398 6.215698 4.998648 2.635150 17 O 5.126584 3.579581 5.833436 4.374678 2.664971 18 H 4.235249 3.270108 5.848098 5.189879 3.428701 19 H 4.816079 1.769809 4.706139 2.395213 1.104718 11 12 13 14 15 11 C 0.000000 12 H 2.679276 0.000000 13 H 4.646911 2.477478 0.000000 14 H 1.110093 2.476191 4.749454 0.000000 15 S 2.734882 4.962549 6.240471 3.376957 0.000000 16 O 1.431207 4.041023 5.855512 2.017263 1.670722 17 O 3.352356 5.010617 6.080623 3.662283 1.458552 18 H 1.111124 3.049479 5.038009 1.811655 3.433702 19 H 4.036242 5.535987 5.883522 4.948431 2.433878 16 17 18 19 16 O 0.000000 17 O 2.600250 0.000000 18 H 2.007609 4.315187 0.000000 19 H 3.622359 2.956386 4.531254 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 -2.865098 -0.898602 0.147548 2 6 0 -1.642614 -1.429237 -0.264290 3 6 0 -0.524560 -0.594392 -0.432055 4 6 0 -0.641881 0.784294 -0.174714 5 6 0 -1.871599 1.303770 0.260464 6 6 0 -2.980109 0.470598 0.413354 7 1 0 0.950264 -0.979129 -1.944034 8 1 0 -3.728664 -1.551016 0.267633 9 1 0 -1.553702 -2.497372 -0.454391 10 6 0 0.774684 -1.168739 -0.867529 11 6 0 0.494961 1.743182 -0.381457 12 1 0 -1.963730 2.366893 0.481294 13 1 0 -3.931061 0.884119 0.743761 14 1 0 0.504243 2.544759 0.386459 15 16 0 2.140711 -0.392773 0.075468 16 8 0 1.815553 1.193265 -0.336923 17 8 0 1.904147 -0.654159 1.490773 18 1 0 0.437410 2.202878 -1.391389 19 1 0 0.813561 -2.264856 -0.735547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113067 0.7717014 0.6464125 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 343.9586004063 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006945 -0.001810 0.000004 Ang= 0.82 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) = -0.773085956427E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 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 -0.000188361 -0.000134941 -0.000059353 2 6 0.000088598 -0.000107876 -0.000053002 3 6 -0.000008594 0.000397472 -0.000248278 4 6 -0.000217897 -0.000413490 0.000645984 5 6 0.000199338 0.000164099 0.000039338 6 6 -0.000143577 0.000068847 -0.000150109 7 1 0.000083769 -0.000020672 0.000037319 8 1 -0.000006219 -0.000030030 -0.000069126 9 1 -0.000004636 0.000014577 0.000027625 10 6 -0.000206901 0.000071226 0.000187135 11 6 0.000301696 0.000028946 -0.000635842 12 1 0.000017360 0.000037265 0.000086639 13 1 0.000000396 -0.000025354 -0.000031075 14 1 0.000252798 0.000003115 -0.000437795 15 16 -0.000081492 -0.000042807 -0.000263115 16 8 -0.000351925 0.000334123 0.001082521 17 8 0.000342306 -0.000616657 -0.000388275 18 1 -0.000091248 0.000377468 0.000216488 19 1 0.000014588 -0.000105311 0.000012920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082521 RMS 0.000273202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655522 RMS 0.000198930 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.68D-05 DEPred=-2.51D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2020D-01 7.2559D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06146 0.06704 0.07186 Eigenvalues --- 0.08799 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17563 Eigenvalues --- 0.21597 0.21999 0.22249 0.22766 0.23695 Eigenvalues --- 0.24583 0.26293 0.31468 0.32516 0.32996 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35187 0.39262 0.40627 0.41460 Eigenvalues --- 0.43617 0.44816 0.45439 0.45815 0.47092 Eigenvalues --- 0.94765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.42308953D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.81257 9.22196 -2.67882 -2.76789 1.03732 Iteration 1 RMS(Cart)= 0.05452464 RMS(Int)= 0.00242997 Iteration 2 RMS(Cart)= 0.00271759 RMS(Int)= 0.00101376 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00101375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65583 0.00004 -0.00143 -0.00023 -0.00182 2.65400 R5 2.05708 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65333 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00118 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00127 -0.00045 0.00100 2.63738 R11 2.05927 0.00000 -0.00018 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05669 R13 2.09209 0.00001 -0.00162 0.00055 -0.00107 2.09102 R14 3.46258 -0.00015 0.00649 -0.00196 0.00524 3.46783 R15 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08637 R16 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09753 R17 2.70459 0.00047 0.00479 -0.00171 0.00257 2.70716 R18 2.09972 0.00040 -0.00106 0.00054 -0.00051 2.09921 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00129 2.75497 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09444 -0.00001 -0.00060 0.00029 -0.00038 2.09406 A4 2.10191 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00117 2.09144 A6 2.09100 0.00000 0.00095 0.00008 0.00126 2.09226 A7 2.08721 0.00005 0.00108 0.00010 0.00137 2.08858 A8 2.09557 -0.00022 0.00853 -0.00027 0.01020 2.10577 A9 2.10037 0.00017 -0.00963 0.00018 -0.01166 2.08871 A10 2.08531 -0.00001 0.00074 0.00025 0.00165 2.08696 A11 2.13801 0.00035 -0.01389 0.00206 -0.01504 2.12297 A12 2.05952 -0.00034 0.01317 -0.00239 0.01331 2.07283 A13 2.10471 -0.00003 -0.00167 0.00001 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09303 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00090 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.93636 0.00007 0.00652 -0.00109 0.00544 1.94180 A20 1.91492 -0.00040 -0.01543 0.00036 -0.01614 1.89879 A21 1.95985 0.00008 0.00463 -0.00061 0.00454 1.96438 A22 1.88563 0.00034 0.00105 0.00219 0.00319 1.88882 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.90972 -0.00001 0.00287 -0.00100 0.00256 1.91227 A25 1.95218 -0.00024 0.00650 -0.00150 0.00601 1.95819 A26 2.03638 -0.00035 -0.00450 -0.00017 -0.00949 2.02689 A27 1.92851 0.00028 0.00034 0.00033 0.00175 1.93027 A28 1.82163 0.00029 -0.01345 0.00258 -0.00897 1.81265 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.80806 0.00004 0.01137 -0.00172 0.01083 1.81889 A31 1.70106 0.00024 0.00579 -0.00202 0.00120 1.70226 A32 1.87819 -0.00053 -0.00390 0.00017 -0.00353 1.87466 A33 1.95851 0.00028 0.00573 -0.00043 0.00567 1.96418 A34 2.15558 -0.00026 0.01210 -0.00191 0.00487 2.16045 D1 -0.01442 0.00013 0.00142 -0.00002 0.00130 -0.01312 D2 3.12438 0.00003 -0.00048 0.00058 0.00001 3.12438 D3 3.13320 0.00011 0.00105 0.00060 0.00161 3.13481 D4 -0.01118 0.00000 -0.00086 0.00120 0.00031 -0.01087 D5 0.00446 -0.00004 -0.00236 0.00087 -0.00149 0.00298 D6 -3.13155 -0.00003 -0.00160 0.00066 -0.00088 -3.13242 D7 3.14002 -0.00002 -0.00198 0.00025 -0.00179 3.13823 D8 0.00401 -0.00001 -0.00122 0.00004 -0.00118 0.00283 D9 0.00602 -0.00008 0.00180 -0.00063 0.00126 0.00728 D10 3.13872 -0.00015 -0.00822 0.00167 -0.00677 3.13195 D11 -3.13278 0.00003 0.00370 -0.00124 0.00256 -3.13022 D12 -0.00008 -0.00005 -0.00631 0.00106 -0.00548 -0.00556 D13 0.01216 -0.00007 -0.00402 0.00044 -0.00358 0.00858 D14 -3.10083 -0.00020 -0.00407 0.00372 -0.00071 -3.10154 D15 -3.12051 0.00001 0.00609 -0.00186 0.00426 -3.11625 D16 0.04968 -0.00012 0.00603 0.00141 0.00713 0.05681 D17 1.77623 0.00011 0.07869 -0.01040 0.06837 1.84461 D18 -2.42475 0.00032 0.07418 -0.00813 0.06538 -2.35937 D19 -0.29698 0.00008 0.07010 -0.00957 0.06033 -0.23665 D20 -1.37432 0.00003 0.06855 -0.00808 0.06041 -1.31391 D21 0.70788 0.00024 0.06405 -0.00582 0.05741 0.76529 D22 2.83565 0.00000 0.05996 -0.00725 0.05236 2.88801 D23 -0.02221 0.00016 0.00313 0.00040 0.00343 -0.01877 D24 3.11956 0.00003 0.00143 0.00075 0.00207 3.12163 D25 3.09207 0.00030 0.00260 -0.00265 0.00019 3.09226 D26 -0.04936 0.00017 0.00090 -0.00231 -0.00117 -0.05053 D27 -2.51297 0.00010 -0.12189 0.01141 -0.10949 -2.62246 D28 -0.41770 0.00003 -0.13823 0.01354 -0.12384 -0.54153 D29 1.64083 0.00005 -0.12607 0.01143 -0.11484 1.52599 D30 0.65682 -0.00004 -0.12170 0.01460 -0.10647 0.55035 D31 2.75210 -0.00011 -0.13804 0.01673 -0.12081 2.63128 D32 -1.47257 -0.00009 -0.12588 0.01462 -0.11182 -1.58438 D33 0.01393 -0.00010 0.00008 -0.00107 -0.00090 0.01304 D34 -3.13324 -0.00011 -0.00068 -0.00086 -0.00151 -3.13475 D35 -3.12783 0.00002 0.00178 -0.00142 0.00046 -3.12737 D36 0.00818 0.00001 0.00102 -0.00120 -0.00015 0.00803 D37 -0.99449 -0.00021 -0.02123 -0.00198 -0.02234 -1.01683 D38 1.03374 0.00004 -0.01373 -0.00324 -0.01672 1.01701 D39 1.11858 -0.00016 -0.02185 -0.00175 -0.02337 1.09521 D40 -3.13637 0.00009 -0.01435 -0.00301 -0.01775 3.12906 D41 3.13124 -0.00004 -0.01874 -0.00080 -0.01908 3.11217 D42 -1.12371 0.00021 -0.01124 -0.00206 -0.01346 -1.13717 D43 -0.10854 -0.00002 0.18943 -0.02356 0.16579 0.05725 D44 2.05512 -0.00034 0.18428 -0.02361 0.16060 2.21572 D45 -2.23162 -0.00020 0.18320 -0.02262 0.16126 -2.07035 D46 0.73576 0.00019 -0.10938 0.01725 -0.09299 0.64277 D47 -1.22822 0.00058 -0.10968 0.01820 -0.09139 -1.31961 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195233 0.001800 NO RMS Displacement 0.054727 0.001200 NO Predicted change in Energy=-1.652783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827776 -1.064041 0.079801 2 6 0 1.591281 -1.390576 0.637960 3 6 0 0.535037 -0.465359 0.610267 4 6 0 0.726228 0.792359 0.008068 5 6 0 1.967499 1.103167 -0.567003 6 6 0 3.016629 0.183707 -0.525365 7 1 0 -0.949843 -0.290340 2.155004 8 1 0 3.644816 -1.783442 0.110055 9 1 0 1.443982 -2.368177 1.093340 10 6 0 -0.787959 -0.808984 1.191056 11 6 0 -0.354595 1.832531 -0.001724 12 1 0 2.115911 2.067995 -1.051146 13 1 0 3.978566 0.434883 -0.968206 14 1 0 -0.292426 2.493479 -0.891281 15 16 0 -2.101544 -0.276733 0.025392 16 8 0 -1.700759 1.343420 -0.031099 17 8 0 -1.861667 -0.956257 -1.241921 18 1 0 -0.309391 2.451725 0.919442 19 1 0 -0.892189 -1.888521 1.397642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395381 0.000000 3 C 2.428265 1.404438 0.000000 4 C 2.804973 2.431108 1.407499 0.000000 5 C 2.419757 2.795037 2.428619 1.402877 0.000000 6 C 1.399559 2.421428 2.805218 2.429187 1.395642 7 H 4.378983 3.157412 2.149816 2.931004 4.226354 8 H 1.089039 2.156394 3.414423 3.894010 3.406510 9 H 2.154743 1.088472 2.163390 3.417891 3.883432 10 C 3.791238 2.510965 1.485163 2.501304 3.786772 11 C 4.303982 3.818907 2.538952 1.500077 2.498726 12 H 3.405208 3.884589 3.417212 2.163423 1.089639 13 H 2.160881 3.407521 3.893572 3.414469 2.156839 14 H 4.830591 4.579608 3.419658 2.177221 2.673085 15 S 4.992095 3.905489 2.707253 3.023170 4.337300 16 O 5.129893 4.331270 2.946492 2.489070 3.714974 17 O 4.873340 3.955431 3.068513 3.364124 4.399915 18 H 4.786170 4.295935 3.052544 2.157916 3.035186 19 H 4.031701 2.644369 2.163867 3.425975 4.581249 6 7 8 9 10 6 C 0.000000 7 H 4.810614 0.000000 8 H 2.160567 5.246148 0.000000 9 H 3.406690 3.342893 2.480410 0.000000 10 C 4.290271 1.106523 4.665579 2.724370 0.000000 11 C 3.789192 3.084214 5.392870 4.698935 2.930551 12 H 2.153667 5.023942 4.303429 4.972920 4.662289 13 H 1.088356 5.879592 2.488975 4.304791 5.378603 14 H 4.052010 4.178719 5.898864 5.530780 3.935472 15 S 5.168272 2.421125 5.941212 4.252695 1.835094 16 O 4.882928 2.830564 6.194543 4.992967 2.638126 17 O 5.060706 3.579659 5.730046 4.286523 2.663440 18 H 4.277124 3.075014 5.850427 5.131862 3.306814 19 H 4.823997 1.769492 4.717344 2.404239 1.104057 11 12 13 14 15 11 C 0.000000 12 H 2.694463 0.000000 13 H 4.654437 2.478591 0.000000 14 H 1.109968 2.450853 4.741846 0.000000 15 S 2.738898 4.944048 6.201723 3.433260 0.000000 16 O 1.432568 4.016526 5.827379 2.011455 1.669945 17 O 3.403923 5.000362 6.009867 3.806067 1.457867 18 H 1.110852 3.148421 5.100729 1.811283 3.384615 19 H 4.011666 5.540690 5.892342 4.980041 2.437924 16 17 18 19 16 O 0.000000 17 O 2.603939 0.000000 18 H 2.016872 4.323816 0.000000 19 H 3.624987 2.962482 4.405231 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 -2.839776 -0.909758 0.151105 2 6 0 -1.621307 -1.424832 -0.292878 3 6 0 -0.515936 -0.576679 -0.469618 4 6 0 -0.639682 0.796817 -0.188104 5 6 0 -1.863837 1.300938 0.275975 6 6 0 -2.961744 0.454657 0.437917 7 1 0 0.981233 -0.854454 -1.987193 8 1 0 -3.694993 -1.571546 0.280129 9 1 0 -1.526472 -2.489318 -0.499386 10 6 0 0.788035 -1.118280 -0.930092 11 6 0 0.496601 1.750852 -0.409256 12 1 0 -1.960578 2.359977 0.513440 13 1 0 -3.909841 0.854656 0.792363 14 1 0 0.467989 2.607680 0.295766 15 16 0 2.125146 -0.392524 0.096056 16 8 0 1.813770 1.212891 -0.242183 17 8 0 1.844270 -0.735686 1.484841 18 1 0 0.488410 2.133285 -1.452170 19 1 0 0.833476 -2.219840 -0.871402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871264 0.7813319 0.6543224 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 344.3131768936 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011122 0.002679 -0.000093 Ang= -1.31 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) = -0.772024972883E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9978 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 -0.000194900 -0.000040709 -0.000045117 2 6 0.000174097 -0.000198244 -0.000044957 3 6 -0.000010160 -0.000125291 0.000178371 4 6 0.000229026 0.000104116 0.000507361 5 6 0.000387309 0.000121225 -0.000160095 6 6 -0.000121166 0.000001091 -0.000083012 7 1 0.000125479 -0.000098774 -0.000000637 8 1 -0.000013814 -0.000007056 -0.000049930 9 1 0.000004299 0.000029520 0.000021386 10 6 -0.000284367 -0.000279004 0.000176939 11 6 0.000166609 0.000375415 -0.000641430 12 1 0.000016866 0.000012563 0.000069001 13 1 -0.000009544 -0.000036273 -0.000021993 14 1 0.000183503 0.000042441 -0.000276442 15 16 -0.000180354 -0.000182734 0.000020516 16 8 -0.000682172 0.000673088 0.000607954 17 8 0.000239093 -0.000537206 -0.000418764 18 1 -0.000085103 0.000263479 0.000139461 19 1 0.000055298 -0.000117649 0.000021387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682172 RMS 0.000251354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908725 RMS 0.000208181 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.49D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00750 0.01447 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05935 0.06457 0.07112 Eigenvalues --- 0.07610 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14630 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23491 Eigenvalues --- 0.24445 0.24730 0.32348 0.32503 0.32887 Eigenvalues --- 0.33134 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37447 0.39722 0.41453 Eigenvalues --- 0.43782 0.45085 0.45795 0.46230 0.57824 Eigenvalues --- 0.92257 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37896 0.37384 0.37100 -0.27486 -0.26482 D29 D32 D27 D30 D46 1 -0.25743 -0.24739 -0.24435 -0.23431 -0.22854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94414332D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.134D+01 DidBck=T Rises=F En-DIIS coefs: 0.32591 0.00000 0.00000 0.00000 0.67409 Iteration 1 RMS(Cart)= 0.11443221 RMS(Int)= 0.24404088 Iteration 2 RMS(Cart)= 0.09675097 RMS(Int)= 0.17423665 Iteration 3 RMS(Cart)= 0.06956891 RMS(Int)= 0.11010944 Iteration 4 RMS(Cart)= 0.06655163 RMS(Int)= 0.05559789 Iteration 5 RMS(Cart)= 0.03827247 RMS(Int)= 0.03364008 Iteration 6 RMS(Cart)= 0.00714627 RMS(Int)= 0.03321431 Iteration 7 RMS(Cart)= 0.00023957 RMS(Int)= 0.03321392 Iteration 8 RMS(Cart)= 0.00001047 RMS(Int)= 0.03321392 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.03321392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00053 2.63636 R2 2.64478 0.00003 0.00010 -0.00048 0.01243 2.65722 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00070 2.05728 R4 2.65400 0.00011 0.00026 0.01344 0.00953 2.66354 R5 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R6 2.65979 0.00056 0.00064 -0.00389 -0.01115 2.64864 R7 2.80655 0.00011 0.00056 0.00526 0.03840 2.84495 R8 2.65105 0.00032 0.00057 0.01705 0.00914 2.66019 R9 2.83473 0.00059 0.00091 0.01980 -0.00655 2.82818 R10 2.63738 -0.00007 -0.00029 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00010 2.05680 R13 2.09102 -0.00007 -0.00070 0.00426 0.00356 2.09459 R14 3.46783 0.00014 0.00155 -0.03626 -0.00855 3.45927 R15 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 R16 2.09753 0.00026 0.00046 0.00228 0.00275 2.10028 R17 2.70716 0.00073 0.00189 -0.00974 -0.03730 2.66986 R18 2.09921 0.00026 0.00010 0.00283 0.00293 2.10214 R19 3.15574 0.00091 0.00235 0.01821 0.00776 3.16350 R20 2.75497 0.00065 0.00102 0.01324 0.01426 2.76923 A1 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00598 0.00297 2.09634 A3 2.09406 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10536 A5 2.09144 0.00002 0.00030 -0.00680 -0.00094 2.09050 A6 2.09226 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08858 -0.00001 0.00020 -0.00736 -0.00934 2.07924 A8 2.10577 -0.00018 -0.00028 -0.07539 -0.02862 2.07715 A9 2.08871 0.00019 -0.00002 0.08339 0.03782 2.12653 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00983 2.09679 A11 2.12297 0.00025 0.00090 0.11956 0.01453 2.13750 A12 2.07283 -0.00010 -0.00038 -0.10403 -0.02405 2.04878 A13 2.10242 -0.00005 -0.00005 0.01826 -0.00150 2.10092 A14 2.09303 0.00002 -0.00009 -0.01046 -0.00071 2.09232 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08992 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00049 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.94180 -0.00001 0.00086 -0.03066 -0.03400 1.90780 A20 1.89879 -0.00032 -0.00543 0.08499 0.05946 1.95825 A21 1.96438 0.00007 0.00092 -0.02682 -0.01189 1.95250 A22 1.88882 0.00024 0.00200 -0.01502 -0.00965 1.87917 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00872 1.84743 A24 1.91227 0.00009 0.00203 -0.00918 0.00167 1.91394 A25 1.95819 -0.00013 -0.00141 -0.05640 -0.04085 1.91734 A26 2.02689 -0.00027 -0.00109 0.08317 -0.08353 1.94336 A27 1.93027 0.00020 0.00247 -0.00357 0.05619 1.98646 A28 1.81265 0.00024 0.00098 0.06081 0.11154 1.92420 A29 1.90750 -0.00002 0.00024 0.00030 -0.00781 1.89969 A30 1.81889 -0.00001 -0.00124 -0.08509 -0.02992 1.78897 A31 1.70226 0.00044 -0.00139 -0.01965 -0.11231 1.58994 A32 1.87466 -0.00040 -0.00252 0.01477 0.00174 1.87640 A33 1.96418 0.00011 0.00406 -0.02154 -0.00652 1.95766 A34 2.16045 -0.00031 -0.00169 -0.02446 -0.18464 1.97581 D1 -0.01312 0.00007 0.00343 0.01212 0.01590 0.00278 D2 3.12438 0.00000 0.00343 0.01876 0.02356 -3.13524 D3 3.13481 0.00007 0.00377 0.00962 0.01304 -3.13534 D4 -0.01087 0.00000 0.00377 0.01626 0.02070 0.00982 D5 0.00298 -0.00002 -0.00216 -0.00204 -0.00490 -0.00193 D6 -3.13242 0.00000 -0.00148 -0.00522 -0.00711 -3.13953 D7 3.13823 -0.00002 -0.00250 0.00046 -0.00203 3.13620 D8 0.00283 0.00000 -0.00182 -0.00272 -0.00423 -0.00140 D9 0.00728 -0.00005 -0.00031 -0.01083 -0.01020 -0.00292 D10 3.13195 -0.00016 -0.00550 0.03353 0.03110 -3.12014 D11 -3.13022 0.00002 -0.00032 -0.01748 -0.01786 3.13511 D12 -0.00556 -0.00008 -0.00550 0.02688 0.02345 0.01789 D13 0.00858 -0.00003 -0.00403 -0.00063 -0.00635 0.00223 D14 -3.10154 -0.00022 -0.01349 -0.03403 -0.05402 3.12763 D15 -3.11625 0.00008 0.00110 -0.04301 -0.04820 3.11873 D16 0.05681 -0.00011 -0.00835 -0.07640 -0.09587 -0.03906 D17 1.84461 0.00004 0.01535 -0.39978 -0.38246 1.46215 D18 -2.35937 0.00013 0.01489 -0.38292 -0.37840 -2.73778 D19 -0.23665 0.00007 0.01428 -0.35285 -0.34152 -0.57818 D20 -1.31391 -0.00007 0.01017 -0.35629 -0.34047 -1.65438 D21 0.76529 0.00002 0.00971 -0.33943 -0.33641 0.42888 D22 2.88801 -0.00004 0.00910 -0.30937 -0.29953 2.58848 D23 -0.01877 0.00008 0.00532 0.01061 0.01734 -0.00143 D24 3.12163 -0.00001 0.00539 0.01993 0.02575 -3.13580 D25 3.09226 0.00028 0.01452 0.04705 0.06330 -3.12763 D26 -0.05053 0.00018 0.01458 0.05636 0.07171 0.02118 D27 -2.62246 0.00013 0.00637 0.78178 0.81410 -1.80837 D28 -0.54153 0.00015 0.00577 0.88030 0.86989 0.32835 D29 1.52599 0.00010 0.00527 0.82360 0.81380 2.33979 D30 0.55035 -0.00006 -0.00301 0.74712 0.76710 1.31745 D31 2.63128 -0.00004 -0.00361 0.84564 0.82289 -2.82901 D32 -1.58438 -0.00009 -0.00411 0.78894 0.76680 -0.81758 D33 0.01304 -0.00006 -0.00223 -0.00932 -0.01178 0.00126 D34 -3.13475 -0.00008 -0.00292 -0.00615 -0.00959 3.13885 D35 -3.12737 0.00003 -0.00230 -0.01860 -0.02018 3.13564 D36 0.00803 0.00002 -0.00298 -0.01543 -0.01799 -0.00995 D37 -1.01683 -0.00006 -0.00879 0.07769 0.09937 -0.91746 D38 1.01701 0.00012 -0.00570 0.05049 0.04973 1.06674 D39 1.09521 -0.00011 -0.00976 0.08170 0.08728 1.18249 D40 3.12906 0.00007 -0.00667 0.05450 0.03764 -3.11649 D41 3.11217 0.00001 -0.00770 0.06158 0.07257 -3.09845 D42 -1.13717 0.00019 -0.00461 0.03438 0.02292 -1.11425 D43 0.05725 -0.00007 -0.00686 -1.21350 -1.16470 -1.10746 D44 2.21572 -0.00022 -0.00860 -1.18782 -1.19041 1.02531 D45 -2.07035 -0.00015 -0.00843 -1.19660 -1.16733 3.04550 D46 0.64277 0.00011 0.00876 0.73176 0.67904 1.32181 D47 -1.31961 0.00030 0.01103 0.73178 0.73142 -0.58819 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460928 0.001800 NO RMS Displacement 0.347969 0.001200 NO Predicted change in Energy=-8.111128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885148 -1.022855 0.178778 2 6 0 1.624237 -1.397492 0.643601 3 6 0 0.531258 -0.512789 0.546974 4 6 0 0.726791 0.753870 -0.020314 5 6 0 2.000203 1.129952 -0.487897 6 6 0 3.075162 0.249183 -0.389588 7 1 0 -0.844389 -0.746020 2.175408 8 1 0 3.722203 -1.715048 0.252292 9 1 0 1.482190 -2.381161 1.088565 10 6 0 -0.806897 -0.943906 1.085453 11 6 0 -0.383958 1.744790 -0.175722 12 1 0 2.148763 2.117938 -0.923339 13 1 0 4.058082 0.541629 -0.754254 14 1 0 -0.716971 1.775419 -1.235637 15 16 0 -2.191401 -0.033429 0.307535 16 8 0 -1.472277 1.434208 0.669967 17 8 0 -2.159489 -0.325153 -1.128192 18 1 0 -0.115130 2.775052 0.146352 19 1 0 -0.966177 -2.033353 0.970303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.436501 1.409482 0.000000 4 C 2.802659 2.423748 1.401598 0.000000 5 C 2.421190 2.794569 2.434617 1.407711 0.000000 6 C 1.406139 2.425737 2.815884 2.430210 1.393182 7 H 4.239412 2.977409 2.144433 3.088604 4.324832 8 H 1.088667 2.157643 3.422630 3.891319 3.406933 9 H 2.154298 1.088933 2.165273 3.410083 3.883489 10 C 3.802564 2.512247 1.505483 2.541135 3.828333 11 C 4.297974 3.818124 2.540979 1.496608 2.481875 12 H 3.409033 3.884415 3.420361 2.167519 1.089860 13 H 2.166549 3.411421 3.904291 3.417779 2.156835 14 H 4.775580 4.368084 3.157796 2.145931 2.891155 15 S 5.173674 4.066043 2.774886 3.040259 4.422185 16 O 5.026488 4.196144 2.796440 2.403174 3.673056 17 O 5.257692 4.313438 3.175139 3.274492 4.453128 18 H 4.840126 4.547832 3.374643 2.195856 2.753772 19 H 4.059597 2.687247 2.175691 3.408237 4.575179 6 7 8 9 10 6 C 0.000000 7 H 4.788790 0.000000 8 H 2.165381 5.048876 0.000000 9 H 3.411921 3.044320 2.482079 0.000000 10 C 4.320832 1.108407 4.669214 2.702893 0.000000 11 C 3.774664 3.456000 5.386486 4.701532 2.999754 12 H 2.152986 5.173340 4.306925 4.973326 4.705960 13 H 1.088411 5.854501 2.493701 4.309745 5.409192 14 H 4.174382 4.243715 5.839825 5.245511 3.576350 15 S 5.320013 2.410638 6.148301 4.429123 1.830568 16 O 4.817275 2.722864 6.088915 4.843670 2.504154 17 O 5.317610 3.580557 6.199343 4.733182 2.666943 18 H 4.104292 4.128781 5.907397 5.479574 3.897576 19 H 4.836496 1.767579 4.753711 2.475774 1.107034 11 12 13 14 15 11 C 0.000000 12 H 2.666992 0.000000 13 H 4.638320 2.481701 0.000000 14 H 1.111421 2.902978 4.955310 0.000000 15 S 2.581172 4.998046 6.365071 2.797724 0.000000 16 O 1.412830 4.014728 5.780136 2.078038 1.674054 17 O 2.888663 4.956985 6.288827 2.550453 1.465412 18 H 1.112402 2.588677 4.818191 1.808693 3.496348 19 H 3.990829 5.524667 5.903204 4.408517 2.437239 16 17 18 19 16 O 0.000000 17 O 2.607871 0.000000 18 H 1.978353 3.926212 0.000000 19 H 3.517147 2.957300 4.952164 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 -2.950265 -0.833859 0.132952 2 6 0 -1.719500 -1.441628 -0.116338 3 6 0 -0.547629 -0.667680 -0.236188 4 6 0 -0.633425 0.725136 -0.105126 5 6 0 -1.876562 1.336202 0.145592 6 6 0 -3.030069 0.563913 0.263684 7 1 0 0.845509 -1.519552 -1.626179 8 1 0 -3.849202 -1.440269 0.229771 9 1 0 -1.662492 -2.523835 -0.222886 10 6 0 0.756543 -1.358652 -0.533128 11 6 0 0.564905 1.616532 -0.201335 12 1 0 -1.939340 2.420028 0.241378 13 1 0 -3.989517 1.038805 0.460089 14 1 0 0.867969 1.952478 0.813824 15 16 0 2.200876 -0.369574 0.002227 16 8 0 1.641553 0.963452 -0.841964 17 8 0 2.097992 -0.188459 1.452760 18 1 0 0.408986 2.510919 -0.844142 19 1 0 0.803732 -2.365126 -0.074537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709219 0.7488550 0.6344732 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 344.9052409859 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997182 0.073983 -0.012296 0.001784 Ang= 8.60 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) = -0.741332225847E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 0.9978 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 -0.001624334 0.003628995 -0.001392024 2 6 -0.000103656 0.001009074 -0.000139931 3 6 -0.006068302 -0.005820966 0.003647082 4 6 0.009199436 0.001288753 -0.000803720 5 6 0.000191715 -0.001982106 0.001282395 6 6 -0.000838695 -0.004204077 0.001436874 7 1 -0.000082686 0.000599813 -0.000136668 8 1 -0.000226910 0.000302226 0.000093612 9 1 0.000107802 0.000212019 -0.000445880 10 6 0.006445203 -0.004965477 -0.003258182 11 6 0.007643249 0.009636198 -0.003714821 12 1 -0.000312642 -0.000550015 -0.000099713 13 1 -0.000255412 -0.000260642 0.000312720 14 1 -0.001489805 0.001372774 -0.001430473 15 16 -0.002875564 -0.017468034 0.006918087 16 8 -0.012277066 0.013964892 -0.000954425 17 8 -0.000722365 0.003119520 -0.000165841 18 1 0.001895577 -0.001099895 -0.000216648 19 1 0.001394456 0.001216948 -0.000932445 ------------------------------------------------------------------- Cartesian Forces: Max 0.017468034 RMS 0.004574157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013966739 RMS 0.002961270 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.11D-03 R=-3.91D-01 Trust test=-3.91D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51938. Iteration 1 RMS(Cart)= 0.09266972 RMS(Int)= 0.06905790 Iteration 2 RMS(Cart)= 0.06297652 RMS(Int)= 0.01327753 Iteration 3 RMS(Cart)= 0.01309656 RMS(Int)= 0.00615277 Iteration 4 RMS(Cart)= 0.00022217 RMS(Int)= 0.00614990 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00614990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 -0.00266 -0.00023 0.00000 -0.00169 2.63467 R2 2.65722 -0.00501 -0.00652 0.00000 -0.00877 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00231 -0.00400 0.00000 -0.00323 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64864 0.00675 0.00569 0.00000 0.00733 2.65597 R7 2.84495 -0.00605 -0.01934 0.00000 -0.02448 2.82047 R8 2.66019 -0.00147 -0.00356 0.00000 -0.00212 2.65807 R9 2.82818 0.00992 0.00484 0.00000 0.00921 2.83739 R10 2.63273 -0.00041 0.00190 0.00000 0.00111 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09459 -0.00002 -0.00130 0.00000 -0.00130 2.09329 R14 3.45927 0.00131 0.00172 0.00000 -0.00211 3.45716 R15 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08972 R16 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R17 2.66986 0.01393 0.01804 0.00000 0.02323 2.69309 R18 2.10214 -0.00062 -0.00125 0.00000 -0.00125 2.10088 R19 3.16350 0.01397 -0.00327 0.00000 -0.00232 3.16118 R20 2.76923 -0.00047 -0.00673 0.00000 -0.00673 2.76249 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09275 -0.00054 0.00088 0.00000 0.00140 2.09415 A4 2.10536 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09050 -0.00044 -0.00012 0.00000 -0.00114 2.08936 A6 2.08732 -0.00017 0.00191 0.00000 0.00088 2.08820 A7 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08350 A8 2.07715 -0.00436 0.00957 0.00000 0.00091 2.07806 A9 2.12653 0.00495 -0.01359 0.00000 -0.00493 2.12160 A10 2.09679 -0.00251 -0.00597 0.00000 -0.01011 2.08668 A11 2.13750 0.00020 0.00027 0.00000 0.01862 2.15612 A12 2.04878 0.00230 0.00558 0.00000 -0.00843 2.04035 A13 2.10092 0.00063 0.00197 0.00000 0.00538 2.10630 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00085 2.09082 A17 2.09500 -0.00065 0.00040 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00143 2.09677 A19 1.90780 -0.00092 0.01483 0.00000 0.01537 1.92318 A20 1.95825 0.00144 -0.02250 0.00000 -0.01895 1.93930 A21 1.95250 -0.00092 0.00382 0.00000 0.00153 1.95403 A22 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88291 A23 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A24 1.91394 0.00049 -0.00219 0.00000 -0.00467 1.90927 A25 1.91734 0.00012 0.01810 0.00000 0.01171 1.92905 A26 1.94336 -0.00357 0.04832 0.00000 0.07954 2.02289 A27 1.98646 0.00106 -0.03010 0.00000 -0.03831 1.94815 A28 1.92420 0.00070 -0.05327 0.00000 -0.06279 1.86141 A29 1.89969 -0.00030 0.00410 0.00000 0.00612 1.90581 A30 1.78897 0.00215 0.00991 0.00000 -0.00041 1.78856 A31 1.58994 0.00322 0.05771 0.00000 0.07448 1.66443 A32 1.87640 0.00013 0.00093 0.00000 0.00201 1.87840 A33 1.95766 -0.00411 0.00044 0.00000 -0.00135 1.95631 A34 1.97581 0.00051 0.09337 0.00000 0.12690 2.10272 D1 0.00278 -0.00007 -0.00894 0.00000 -0.00887 -0.00609 D2 -3.13524 -0.00022 -0.01224 0.00000 -0.01260 3.13534 D3 -3.13534 -0.00003 -0.00761 0.00000 -0.00740 3.14045 D4 0.00982 -0.00018 -0.01091 0.00000 -0.01113 -0.00131 D5 -0.00193 0.00004 0.00332 0.00000 0.00360 0.00167 D6 -3.13953 0.00008 0.00415 0.00000 0.00413 -3.13540 D7 3.13620 0.00000 0.00199 0.00000 0.00213 3.13832 D8 -0.00140 0.00004 0.00281 0.00000 0.00266 0.00126 D9 -0.00292 -0.00001 0.00465 0.00000 0.00410 0.00117 D10 -3.12014 -0.00016 -0.01263 0.00000 -0.01351 -3.13365 D11 3.13511 0.00014 0.00795 0.00000 0.00782 -3.14026 D12 0.01789 -0.00001 -0.00933 0.00000 -0.00979 0.00810 D13 0.00223 0.00013 0.00516 0.00000 0.00583 0.00806 D14 3.12763 -0.00082 0.02842 0.00000 0.03047 -3.12509 D15 3.11873 0.00015 0.02282 0.00000 0.02397 -3.14048 D16 -0.03906 -0.00079 0.04609 0.00000 0.04862 0.00956 D17 1.46215 0.00010 0.16313 0.00000 0.16331 1.62546 D18 -2.73778 -0.00076 0.16258 0.00000 0.16606 -2.57172 D19 -0.57818 0.00027 0.14605 0.00000 0.14706 -0.43112 D20 -1.65438 0.00003 0.14546 0.00000 0.14517 -1.50921 D21 0.42888 -0.00084 0.14491 0.00000 0.14792 0.57680 D22 2.58848 0.00020 0.12838 0.00000 0.12892 2.71739 D23 -0.00143 -0.00016 -0.01079 0.00000 -0.01113 -0.01256 D24 -3.13580 -0.00044 -0.01445 0.00000 -0.01435 3.13303 D25 -3.12763 0.00075 -0.03297 0.00000 -0.03441 3.12114 D26 0.02118 0.00047 -0.03663 0.00000 -0.03764 -0.01646 D27 -1.80837 0.00169 -0.36595 0.00000 -0.37028 -2.17864 D28 0.32835 0.00025 -0.38748 0.00000 -0.38704 -0.05869 D29 2.33979 0.00124 -0.36302 0.00000 -0.35998 1.97981 D30 1.31745 0.00073 -0.34311 0.00000 -0.34626 0.97119 D31 -2.82901 -0.00071 -0.36464 0.00000 -0.36303 3.09115 D32 -0.81758 0.00028 -0.34019 0.00000 -0.33596 -1.15354 D33 0.00126 0.00008 0.00658 0.00000 0.00642 0.00768 D34 3.13885 0.00004 0.00576 0.00000 0.00590 -3.13844 D35 3.13564 0.00036 0.01024 0.00000 0.00965 -3.13790 D36 -0.00995 0.00031 0.00942 0.00000 0.00912 -0.00084 D37 -0.91746 0.00277 -0.04001 0.00000 -0.04515 -0.96261 D38 1.06674 -0.00043 -0.01714 0.00000 -0.01835 1.04839 D39 1.18249 0.00189 -0.03319 0.00000 -0.03522 1.14727 D40 -3.11649 -0.00131 -0.01033 0.00000 -0.00843 -3.12492 D41 -3.09845 0.00256 -0.02778 0.00000 -0.03038 -3.12884 D42 -1.11425 -0.00064 -0.00491 0.00000 -0.00359 -1.11784 D43 -1.10746 0.00572 0.51882 0.00000 0.51408 -0.59338 D44 1.02531 0.00393 0.53486 0.00000 0.53700 1.56231 D45 3.04550 0.00499 0.52253 0.00000 0.51847 -2.71922 D46 1.32181 -0.00471 -0.30438 0.00000 -0.29516 1.02665 D47 -0.58819 -0.00559 -0.33242 0.00000 -0.33099 -0.91918 Item Value Threshold Converged? Maximum Force 0.013967 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.712028 0.001800 NO RMS Displacement 0.158705 0.001200 NO Predicted change in Energy=-3.812238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860004 -1.040481 0.139492 2 6 0 1.609264 -1.394274 0.643762 3 6 0 0.528306 -0.494850 0.577526 4 6 0 0.718490 0.769906 -0.005217 5 6 0 1.981134 1.113377 -0.521211 6 6 0 3.047227 0.218670 -0.446748 7 1 0 -0.883679 -0.569892 2.188916 8 1 0 3.689898 -1.743002 0.196552 9 1 0 1.466522 -2.375622 1.093130 10 6 0 -0.792620 -0.906294 1.137446 11 6 0 -0.361941 1.807654 -0.106226 12 1 0 2.130330 2.090085 -0.981012 13 1 0 4.021243 0.494792 -0.846255 14 1 0 -0.493968 2.131081 -1.160592 15 16 0 -2.170190 -0.164804 0.189089 16 8 0 -1.648425 1.414854 0.364556 17 8 0 -2.057928 -0.630596 -1.192011 18 1 0 -0.136796 2.696005 0.523141 19 1 0 -0.909519 -2.005774 1.155945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394206 0.000000 3 C 2.434420 1.407771 0.000000 4 C 2.807939 2.428647 1.405477 0.000000 5 C 2.418273 2.789940 2.429882 1.406589 0.000000 6 C 1.401496 2.420443 2.811266 2.433481 1.393772 7 H 4.293804 3.046616 2.143807 3.029228 4.287813 8 H 1.088813 2.156536 3.420334 3.896752 3.404990 9 H 2.152631 1.088738 2.164116 3.414713 3.878664 10 C 3.788876 2.500179 1.492529 2.529581 3.811027 11 C 4.307340 3.834120 2.561558 1.501484 2.478757 12 H 3.404173 3.879711 3.417222 2.165258 1.089786 13 H 2.162692 3.406812 3.899635 3.419241 2.156466 14 H 4.795639 4.484128 3.310833 2.158181 2.751484 15 S 5.106087 4.000324 2.746215 3.042353 4.401337 16 O 5.138604 4.310648 2.903530 2.480922 3.748222 17 O 5.111454 4.171518 3.136606 3.328420 4.450330 18 H 4.805135 4.449007 3.259889 2.172680 2.842712 19 H 4.021725 2.642069 2.164440 3.420980 4.571414 6 7 8 9 10 6 C 0.000000 7 H 4.797977 0.000000 8 H 2.162178 5.124774 0.000000 9 H 3.405908 3.159882 2.479407 0.000000 10 C 4.303446 1.107722 4.655999 2.695294 0.000000 11 C 3.776673 3.345536 5.395945 4.720331 3.016242 12 H 2.151356 5.119391 4.302494 4.968424 4.691459 13 H 1.088373 5.865499 2.490975 4.304311 5.391789 14 H 4.087414 4.320455 5.861322 5.406769 3.820448 15 S 5.269990 2.412160 6.068888 4.350940 1.829450 16 O 4.913067 2.802202 6.204673 4.959982 2.591812 17 O 5.228698 3.579555 6.016897 4.548487 2.665218 18 H 4.149202 3.741487 5.869840 5.349478 3.712686 19 H 4.813795 1.769026 4.705754 2.405474 1.105831 11 12 13 14 15 11 C 0.000000 12 H 2.656395 0.000000 13 H 4.635035 2.477634 0.000000 14 H 1.110731 2.630755 4.812835 0.000000 15 S 2.692130 4.994810 6.311961 3.146815 0.000000 16 O 1.425120 4.067613 5.870069 2.042506 1.672826 17 O 3.162334 4.998812 6.192121 3.173927 1.461849 18 H 1.111738 2.787378 4.899987 1.811538 3.525693 19 H 4.054028 5.530219 5.879970 4.759474 2.431722 16 17 18 19 16 O 0.000000 17 O 2.602779 0.000000 18 H 1.987843 4.206991 0.000000 19 H 3.587892 2.953448 4.806690 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 -2.910510 -0.871308 0.138558 2 6 0 -1.681576 -1.436767 -0.198770 3 6 0 -0.536479 -0.630803 -0.343663 4 6 0 -0.639991 0.756488 -0.143479 5 6 0 -1.881789 1.316161 0.207513 6 6 0 -3.011561 0.511395 0.343771 7 1 0 0.894353 -1.250609 -1.814878 8 1 0 -3.790451 -1.503305 0.247176 9 1 0 -1.606120 -2.512080 -0.351601 10 6 0 0.759022 -1.271849 -0.715659 11 6 0 0.514517 1.704678 -0.293491 12 1 0 -1.964221 2.390396 0.371399 13 1 0 -3.968670 0.954233 0.612829 14 1 0 0.651902 2.300807 0.633590 15 16 0 2.171930 -0.390164 0.041448 16 8 0 1.775505 1.108814 -0.586450 17 8 0 1.999668 -0.441476 1.492205 18 1 0 0.369174 2.394283 -1.153306 19 1 0 0.791964 -2.337768 -0.423097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761506 0.7571715 0.6364533 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 343.8985657887 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 -0.004445 0.000680 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999399 -0.034160 0.005760 -0.000998 Ang= -3.97 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) = -0.776516256514E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9977 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 -0.000530061 0.000884366 -0.000442998 2 6 -0.000024865 0.000318909 -0.000126138 3 6 -0.001825227 -0.001040431 0.000612491 4 6 0.001919980 -0.000576376 0.002069871 5 6 -0.000025685 -0.000354783 0.000570747 6 6 -0.000333454 -0.001155551 0.000252198 7 1 -0.000069445 0.000291416 0.000070773 8 1 -0.000067896 0.000079689 0.000028388 9 1 0.000031637 0.000015717 -0.000135532 10 6 0.002006364 -0.000654844 -0.001300659 11 6 0.000706335 0.001536707 -0.002171294 12 1 -0.000105047 -0.000119814 -0.000074069 13 1 -0.000076907 -0.000059251 0.000080887 14 1 -0.000354277 0.000422980 -0.000736071 15 16 0.000532530 -0.004151324 0.001276238 16 8 -0.002231081 0.003887086 0.000237428 17 8 -0.000209707 0.000608290 -0.000109253 18 1 0.000286316 -0.000196602 0.000246480 19 1 0.000370490 0.000263817 -0.000349484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151324 RMS 0.001119193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003598413 RMS 0.000723181 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02517 0.04398 0.05873 0.06565 0.07097 Eigenvalues --- 0.07569 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21732 0.22001 0.22685 0.23072 Eigenvalues --- 0.24279 0.24713 0.32493 0.32547 0.32890 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38368 0.39556 0.41448 Eigenvalues --- 0.43924 0.45746 0.46105 0.46436 0.50162 Eigenvalues --- 0.91977 RFO step: Lambda=-1.85832484D-04 EMin= 2.76555494D-04 Quartic linear search produced a step of -0.10339. Iteration 1 RMS(Cart)= 0.01820622 RMS(Int)= 0.00053431 Iteration 2 RMS(Cart)= 0.00028196 RMS(Int)= 0.00048894 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64844 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65950 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65597 0.00041 0.00037 -0.00255 -0.00208 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00600 2.81447 R8 2.65807 -0.00048 -0.00049 -0.00050 -0.00087 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00356 2.84096 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R14 3.45716 -0.00033 0.00056 -0.00262 -0.00239 3.45478 R15 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R16 2.09898 0.00086 -0.00012 0.00235 0.00222 2.10120 R17 2.69309 0.00235 0.00119 0.00110 0.00273 2.69581 R18 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10103 R19 3.16118 0.00360 -0.00041 0.00730 0.00702 3.16821 R20 2.76249 -0.00011 -0.00064 0.00106 0.00042 2.76292 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00014 2.09429 A4 2.10562 0.00008 -0.00038 0.00077 0.00054 2.10616 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08820 0.00001 0.00029 -0.00034 -0.00013 2.08807 A7 2.08350 0.00015 0.00038 0.00000 0.00042 2.08392 A8 2.07806 -0.00100 0.00181 -0.00552 -0.00437 2.07370 A9 2.12160 0.00085 -0.00220 0.00548 0.00392 2.12551 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15612 0.00081 -0.00187 0.00430 0.00379 2.15991 A12 2.04035 -0.00012 0.00198 -0.00346 -0.00261 2.03774 A13 2.10630 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00088 -0.00088 2.08950 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.92318 0.00011 0.00136 -0.00281 -0.00139 1.92179 A20 1.93930 0.00005 -0.00252 0.00629 0.00404 1.94334 A21 1.95403 -0.00040 0.00060 -0.00325 -0.00284 1.95119 A22 1.88291 -0.00024 0.00028 -0.00243 -0.00215 1.88077 A23 1.85186 0.00023 0.00034 0.00163 0.00200 1.85386 A24 1.90927 0.00027 0.00005 0.00033 0.00023 1.90950 A25 1.92905 0.00050 0.00239 -0.00052 0.00140 1.93045 A26 2.02289 -0.00096 0.00139 -0.00824 -0.00437 2.01852 A27 1.94815 -0.00011 -0.00203 0.00198 -0.00074 1.94741 A28 1.86141 0.00054 -0.00411 0.00966 0.00476 1.86617 A29 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A30 1.78856 0.00003 0.00202 -0.00392 -0.00271 1.78584 A31 1.66443 0.00129 0.00379 -0.00109 0.00407 1.66849 A32 1.87840 0.00017 -0.00002 0.00120 0.00125 1.87966 A33 1.95631 -0.00078 0.00023 -0.00445 -0.00439 1.95192 A34 2.10272 -0.00162 0.00547 -0.01726 -0.00908 2.09363 D1 -0.00609 -0.00001 -0.00086 0.00340 0.00254 -0.00355 D2 3.13534 -0.00015 -0.00113 0.00273 0.00158 3.13693 D3 3.14045 0.00003 -0.00075 0.00206 0.00132 -3.14142 D4 -0.00131 -0.00010 -0.00102 0.00139 0.00036 -0.00094 D5 0.00167 0.00003 0.00029 -0.00155 -0.00125 0.00042 D6 -3.13540 0.00005 0.00040 -0.00131 -0.00091 -3.13631 D7 3.13832 -0.00001 0.00018 -0.00022 -0.00003 3.13829 D8 0.00126 0.00001 0.00029 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00050 -0.00108 -0.00061 0.00056 D10 -3.13365 -0.00030 -0.00112 0.00404 0.00287 -3.13078 D11 -3.14026 0.00010 0.00077 -0.00042 0.00035 -3.13991 D12 0.00810 -0.00016 -0.00085 0.00470 0.00383 0.01193 D13 0.00806 0.00005 0.00042 -0.00303 -0.00258 0.00548 D14 -3.12509 -0.00048 0.00251 -0.02377 -0.02115 3.13695 D15 -3.14048 0.00032 0.00206 -0.00833 -0.00621 3.13650 D16 0.00956 -0.00021 0.00415 -0.02907 -0.02478 -0.01521 D17 1.62546 0.00013 0.01559 -0.02735 -0.01177 1.61369 D18 -2.57172 -0.00007 0.01520 -0.02818 -0.01277 -2.58449 D19 -0.43112 0.00003 0.01387 -0.02551 -0.01159 -0.44271 D20 -1.50921 -0.00014 0.01395 -0.02209 -0.00818 -1.51739 D21 0.57680 -0.00034 0.01355 -0.02292 -0.00919 0.56761 D22 2.71739 -0.00024 0.01223 -0.02025 -0.00800 2.70939 D23 -0.01256 -0.00003 -0.00100 0.00489 0.00389 -0.00867 D24 3.13303 -0.00021 -0.00139 -0.00115 -0.00252 3.13051 D25 3.12114 0.00047 -0.00301 0.02432 0.02121 -3.14084 D26 -0.01646 0.00029 -0.00340 0.01827 0.01480 -0.00166 D27 -2.17864 0.00066 -0.03457 0.08433 0.04940 -2.12924 D28 -0.05869 0.00106 -0.03712 0.09072 0.05364 -0.00505 D29 1.97981 0.00035 -0.03505 0.08138 0.04656 2.02638 D30 0.97119 0.00014 -0.03250 0.06408 0.03129 1.00248 D31 3.09115 0.00054 -0.03506 0.07048 0.03553 3.12668 D32 -1.15354 -0.00016 -0.03299 0.06114 0.02846 -1.12508 D33 0.00768 0.00000 0.00065 -0.00260 -0.00196 0.00572 D34 -3.13844 -0.00003 0.00054 -0.00285 -0.00230 -3.14074 D35 -3.13790 0.00018 0.00104 0.00343 0.00443 -3.13347 D36 -0.00084 0.00015 0.00093 0.00318 0.00409 0.00326 D37 -0.96261 0.00001 -0.00330 0.01754 0.01382 -0.94879 D38 1.04839 -0.00028 -0.00151 0.01261 0.01102 1.05941 D39 1.14727 0.00002 -0.00297 0.01634 0.01318 1.16044 D40 -3.12492 -0.00027 -0.00118 0.01141 0.01037 -3.11455 D41 -3.12884 0.00030 -0.00239 0.01713 0.01450 -3.11434 D42 -1.11784 0.00001 -0.00061 0.01219 0.01169 -1.10615 D43 -0.59338 0.00019 0.05013 -0.09264 -0.04291 -0.63629 D44 1.56231 0.00060 0.05095 -0.09139 -0.04035 1.52196 D45 -2.71922 0.00084 0.05041 -0.08770 -0.03765 -2.75688 D46 1.02665 -0.00044 -0.03008 0.04119 0.01183 1.03849 D47 -0.91918 -0.00103 -0.03195 0.04153 0.00968 -0.90950 Item Value Threshold Converged? Maximum Force 0.003598 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.086025 0.001800 NO RMS Displacement 0.018189 0.001200 NO Predicted change in Energy=-9.225753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859640 -1.040785 0.140070 2 6 0 1.608053 -1.395323 0.639399 3 6 0 0.528358 -0.494851 0.575941 4 6 0 0.720302 0.772317 0.001730 5 6 0 1.985261 1.117816 -0.505925 6 6 0 3.049878 0.221534 -0.435713 7 1 0 -0.871921 -0.589981 2.191812 8 1 0 3.688265 -1.744896 0.193928 9 1 0 1.463177 -2.379249 1.082301 10 6 0 -0.787752 -0.911641 1.134794 11 6 0 -0.363956 1.806368 -0.121723 12 1 0 2.135680 2.096162 -0.961633 13 1 0 4.025147 0.499051 -0.830883 14 1 0 -0.509650 2.095563 -1.185432 15 16 0 -2.172464 -0.156676 0.210200 16 8 0 -1.642156 1.424309 0.383567 17 8 0 -2.081626 -0.611821 -1.176250 18 1 0 -0.133534 2.714017 0.477619 19 1 0 -0.903350 -2.011079 1.136480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433701 1.407345 0.000000 4 C 2.807711 2.427630 1.404377 0.000000 5 C 2.416901 2.787458 2.427694 1.406131 0.000000 6 C 1.400417 2.418461 2.809754 2.433443 1.393435 7 H 4.282221 3.034607 2.140297 3.031087 4.284606 8 H 1.088712 2.155905 3.419584 3.896422 3.403695 9 H 2.151602 1.088697 2.163618 3.413483 3.876145 10 C 3.782806 2.493842 1.489354 2.528591 3.807920 11 C 4.308873 3.836529 2.564872 1.503369 2.478010 12 H 3.402691 3.877133 3.414816 2.164239 1.089705 13 H 2.161540 3.404809 3.898016 3.419053 2.156294 14 H 4.790172 4.472243 3.300021 2.161739 2.764471 15 S 5.109661 4.001346 2.746373 3.045420 4.407249 16 O 5.138302 4.310410 2.903673 2.480343 3.747437 17 O 5.131551 4.186190 3.145770 3.339801 4.469960 18 H 4.813686 4.466092 3.277897 2.173869 2.829224 19 H 4.011782 2.633134 2.159384 3.416313 4.564159 6 7 8 9 10 6 C 0.000000 7 H 4.789881 0.000000 8 H 2.161211 5.110838 0.000000 9 H 3.403830 3.144070 2.478432 0.000000 10 C 4.298603 1.108078 4.649115 2.687622 0.000000 11 C 3.776844 3.369416 5.397370 4.723079 3.024237 12 H 2.150949 5.119106 4.301113 4.965806 4.689172 13 H 1.088267 5.856958 2.489785 4.302159 5.386830 14 H 4.091980 4.330031 5.854421 5.390603 3.808420 15 S 5.275709 2.409554 6.072137 4.349514 1.828188 16 O 4.912543 2.814316 6.204290 4.959675 2.598270 17 O 5.251210 3.578786 6.037622 4.559658 2.665507 18 H 4.144968 3.794744 5.879501 5.371824 3.742363 19 H 4.804619 1.770376 4.694911 2.395608 1.105500 11 12 13 14 15 11 C 0.000000 12 H 2.652849 0.000000 13 H 4.634243 2.477488 0.000000 14 H 1.111907 2.654780 4.820678 0.000000 15 S 2.689687 5.000858 6.318561 3.128150 0.000000 16 O 1.426563 4.066079 5.869354 2.048148 1.676543 17 O 3.148024 5.016463 6.216590 3.130673 1.462072 18 H 1.111815 2.757267 4.890080 1.813750 3.531236 19 H 4.055480 5.523333 5.870380 4.734003 2.430525 16 17 18 19 16 O 0.000000 17 O 2.602304 0.000000 18 H 1.986992 4.194227 0.000000 19 H 3.593689 2.948725 4.832520 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 -2.912672 -0.870986 0.141811 2 6 0 -1.682971 -1.436995 -0.188285 3 6 0 -0.538150 -0.631702 -0.334938 4 6 0 -0.642296 0.755832 -0.144725 5 6 0 -1.886188 1.316450 0.195341 6 6 0 -3.015525 0.512230 0.334951 7 1 0 0.881320 -1.273233 -1.802730 8 1 0 -3.792190 -1.502942 0.253044 9 1 0 -1.606311 -2.513263 -0.333309 10 6 0 0.752187 -1.278473 -0.702215 11 6 0 0.516273 1.705530 -0.270845 12 1 0 -1.969052 2.391355 0.353985 13 1 0 -3.973760 0.956185 0.597655 14 1 0 0.663486 2.271055 0.675119 15 16 0 2.173234 -0.391670 0.030234 16 8 0 1.770485 1.109665 -0.597924 17 8 0 2.020781 -0.431708 1.483784 18 1 0 0.368446 2.421970 -1.108099 19 1 0 0.782236 -2.339380 -0.392856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0822430 0.7560747 0.6346850 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 343.8674622863 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000964 -0.000911 -0.000077 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777926947517E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 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 0.000113129 0.000214243 -0.000174248 2 6 0.000183403 -0.000350982 0.000160689 3 6 -0.000731779 -0.000684587 0.000561358 4 6 0.000923118 0.000629401 0.000426546 5 6 0.000106042 0.000102500 -0.000059630 6 6 0.000173068 -0.000362386 -0.000013878 7 1 -0.000136928 0.000131259 0.000222898 8 1 0.000014127 -0.000036239 0.000005929 9 1 0.000023896 -0.000089006 -0.000086258 10 6 0.000163565 -0.000511048 -0.000619666 11 6 0.000378144 0.000756236 -0.001043912 12 1 0.000023942 0.000042032 0.000024505 13 1 0.000013862 0.000038879 0.000031959 14 1 -0.000220228 -0.000017877 0.000057478 15 16 -0.000028991 -0.003189440 0.001152951 16 8 -0.001145349 0.002959970 -0.000399410 17 8 -0.000063851 0.000625513 -0.000075080 18 1 0.000243124 -0.000153246 0.000000729 19 1 -0.000032294 -0.000105222 -0.000172961 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189440 RMS 0.000702209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629729 RMS 0.000419397 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.23D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.6076D-01 4.1925D-01 Trust test= 1.53D+00 RLast= 1.40D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01155 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06306 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14934 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.19910 0.21148 0.22000 0.22703 0.22968 Eigenvalues --- 0.24434 0.24701 0.31920 0.32502 0.32654 Eigenvalues --- 0.33169 0.33297 0.33798 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37183 0.39713 0.41565 Eigenvalues --- 0.42612 0.44729 0.45814 0.46177 0.54881 Eigenvalues --- 0.91976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.57519711D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98153 -0.98153 Iteration 1 RMS(Cart)= 0.03813199 RMS(Int)= 0.00094709 Iteration 2 RMS(Cart)= 0.00113701 RMS(Int)= 0.00030281 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00030281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00143 -0.00045 2.64595 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R4 2.65950 0.00048 -0.00079 0.00319 0.00235 2.66184 R5 2.05734 0.00004 -0.00008 0.00046 0.00039 2.05773 R6 2.65389 0.00133 -0.00204 0.00243 0.00012 2.65401 R7 2.81447 -0.00014 -0.00589 0.00394 -0.00179 2.81268 R8 2.65720 0.00029 -0.00085 0.00161 0.00069 2.65789 R9 2.84096 0.00128 0.00350 0.00078 0.00397 2.84493 R10 2.63321 0.00029 -0.00062 0.00108 0.00051 2.63372 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.09396 0.00026 0.00066 0.00195 0.00261 2.09658 R14 3.45478 -0.00019 -0.00234 -0.00299 -0.00507 3.44971 R15 2.08909 0.00011 -0.00061 0.00146 0.00084 2.08993 R16 2.10120 -0.00003 0.00218 -0.00118 0.00100 2.10220 R17 2.69581 0.00131 0.00268 0.00105 0.00356 2.69937 R18 2.10103 -0.00007 0.00014 0.00010 0.00025 2.10127 R19 3.16821 0.00263 0.00689 0.00765 0.01464 3.18284 R20 2.76292 -0.00013 0.00041 0.00004 0.00045 2.76337 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00031 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10616 0.00002 0.00053 0.00058 0.00095 2.10711 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00113 2.08782 A6 2.08807 0.00005 -0.00013 0.00022 0.00016 2.08824 A7 2.08392 -0.00015 0.00042 -0.00152 -0.00103 2.08289 A8 2.07370 -0.00019 -0.00429 -0.00144 -0.00513 2.06857 A9 2.12551 0.00034 0.00384 0.00294 0.00611 2.13162 A10 2.08549 -0.00025 -0.00117 0.00062 -0.00036 2.08514 A11 2.15991 0.00020 0.00372 0.00138 0.00381 2.16372 A12 2.03774 0.00005 -0.00256 -0.00204 -0.00385 2.03388 A13 2.10724 0.00010 0.00093 0.00041 0.00114 2.10838 A14 2.08950 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00046 -0.00044 2.08600 A16 2.09061 0.00014 -0.00021 -0.00020 -0.00039 2.09022 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00007 2.09707 A19 1.92179 0.00011 -0.00136 -0.00049 -0.00172 1.92007 A20 1.94334 0.00000 0.00396 0.00693 0.01050 1.95384 A21 1.95119 -0.00003 -0.00278 0.00024 -0.00246 1.94873 A22 1.88077 -0.00022 -0.00211 -0.00344 -0.00557 1.87520 A23 1.85386 0.00007 0.00196 -0.00008 0.00183 1.85569 A24 1.90950 0.00007 0.00022 -0.00367 -0.00320 1.90630 A25 1.93045 0.00011 0.00138 -0.00242 -0.00082 1.92963 A26 2.01852 -0.00016 -0.00429 -0.00033 -0.00616 2.01236 A27 1.94741 -0.00012 -0.00072 -0.00019 -0.00044 1.94697 A28 1.86617 0.00013 0.00468 0.00050 0.00573 1.87190 A29 1.90766 0.00006 0.00182 0.00151 0.00324 1.91090 A30 1.78584 -0.00002 -0.00266 0.00136 -0.00092 1.78493 A31 1.66849 0.00082 0.00399 0.00543 0.00874 1.67724 A32 1.87966 0.00018 0.00123 0.00094 0.00218 1.88183 A33 1.95192 -0.00077 -0.00430 -0.01031 -0.01443 1.93749 A34 2.09363 -0.00079 -0.00891 -0.00594 -0.01586 2.07777 D1 -0.00355 -0.00003 0.00249 0.00164 0.00412 0.00057 D2 3.13693 -0.00010 0.00155 -0.00082 0.00072 3.13764 D3 -3.14142 0.00000 0.00130 0.00037 0.00166 -3.13976 D4 -0.00094 -0.00007 0.00035 -0.00209 -0.00174 -0.00269 D5 0.00042 -0.00001 -0.00123 -0.00374 -0.00497 -0.00455 D6 -3.13631 0.00001 -0.00090 -0.00351 -0.00440 -3.14071 D7 3.13829 -0.00004 -0.00003 -0.00247 -0.00251 3.13578 D8 0.00156 -0.00003 0.00030 -0.00224 -0.00194 -0.00038 D9 0.00056 0.00003 -0.00060 0.00304 0.00247 0.00304 D10 -3.13078 -0.00016 0.00282 0.00448 0.00724 -3.12354 D11 -3.13991 0.00010 0.00034 0.00550 0.00588 -3.13403 D12 0.01193 -0.00009 0.00376 0.00694 0.01064 0.02258 D13 0.00548 0.00001 -0.00253 -0.00558 -0.00812 -0.00265 D14 3.13695 -0.00025 -0.02076 -0.01035 -0.03129 3.10565 D15 3.13650 0.00020 -0.00609 -0.00709 -0.01314 3.12336 D16 -0.01521 -0.00006 -0.02432 -0.01186 -0.03631 -0.05152 D17 1.61369 0.00008 -0.01155 -0.02129 -0.03285 1.58084 D18 -2.58449 -0.00012 -0.01253 -0.02147 -0.03420 -2.61869 D19 -0.44271 -0.00006 -0.01137 -0.02103 -0.03249 -0.47520 D20 -1.51739 -0.00012 -0.00803 -0.01979 -0.02790 -1.54529 D21 0.56761 -0.00032 -0.00902 -0.01997 -0.02925 0.53836 D22 2.70939 -0.00026 -0.00785 -0.01953 -0.02754 2.68185 D23 -0.00867 -0.00005 0.00382 0.00353 0.00735 -0.00132 D24 3.13051 -0.00004 -0.00248 0.00479 0.00232 3.13283 D25 -3.14084 0.00019 0.02082 0.00795 0.02878 -3.11206 D26 -0.00166 0.00020 0.01453 0.00922 0.02375 0.02210 D27 -2.12924 0.00043 0.04849 0.04402 0.09283 -2.03641 D28 -0.00505 0.00057 0.05265 0.04251 0.09525 0.09020 D29 2.02638 0.00035 0.04571 0.04391 0.08958 2.11595 D30 1.00248 0.00017 0.03071 0.03938 0.07030 1.07278 D31 3.12668 0.00032 0.03488 0.03787 0.07272 -3.08378 D32 -1.12508 0.00009 0.02793 0.03927 0.06705 -1.05803 D33 0.00572 0.00005 -0.00193 0.00115 -0.00077 0.00495 D34 -3.14074 0.00003 -0.00226 0.00092 -0.00134 3.14110 D35 -3.13347 0.00005 0.00435 -0.00012 0.00425 -3.12922 D36 0.00326 0.00003 0.00402 -0.00034 0.00368 0.00694 D37 -0.94879 0.00023 0.01357 0.02180 0.03541 -0.91338 D38 1.05941 -0.00023 0.01081 0.01306 0.02386 1.08327 D39 1.16044 0.00023 0.01293 0.02318 0.03604 1.19648 D40 -3.11455 -0.00024 0.01018 0.01444 0.02449 -3.09006 D41 -3.11434 0.00023 0.01423 0.01933 0.03357 -3.08077 D42 -1.10615 -0.00023 0.01148 0.01059 0.02203 -1.08412 D43 -0.63629 0.00027 -0.04212 -0.03426 -0.07595 -0.71224 D44 1.52196 0.00041 -0.03961 -0.03726 -0.07680 1.44515 D45 -2.75688 0.00051 -0.03696 -0.03480 -0.07140 -2.82828 D46 1.03849 -0.00033 0.01162 0.00464 0.01585 1.05434 D47 -0.90950 -0.00071 0.00950 0.00377 0.01324 -0.89627 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.177489 0.001800 NO RMS Displacement 0.038044 0.001200 NO Predicted change in Energy=-1.000399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864535 -1.039132 0.143922 2 6 0 1.609752 -1.398261 0.632194 3 6 0 0.528741 -0.497268 0.571000 4 6 0 0.723630 0.774146 0.007098 5 6 0 1.994009 1.126316 -0.483151 6 6 0 3.059178 0.230176 -0.414176 7 1 0 -0.853716 -0.636610 2.197619 8 1 0 3.692484 -1.744403 0.194923 9 1 0 1.462461 -2.387877 1.061932 10 6 0 -0.784018 -0.923428 1.128142 11 6 0 -0.366598 1.800144 -0.151571 12 1 0 2.147017 2.109008 -0.928873 13 1 0 4.037665 0.513544 -0.797175 14 1 0 -0.543090 2.019403 -1.227813 15 16 0 -2.182431 -0.135938 0.258210 16 8 0 -1.626472 1.445622 0.420694 17 8 0 -2.139632 -0.565793 -1.138838 18 1 0 -0.120970 2.743318 0.383696 19 1 0 -0.905195 -2.022135 1.092450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393508 0.000000 3 C 2.435558 1.408587 0.000000 4 C 2.808944 2.428025 1.404443 0.000000 5 C 2.416650 2.786600 2.427811 1.406496 0.000000 6 C 1.400179 2.418167 2.811202 2.434781 1.393703 7 H 4.266741 3.016511 2.139274 3.045757 4.289985 8 H 1.088811 2.156106 3.421410 3.897750 3.403767 9 H 2.151201 1.088903 2.165006 3.414226 3.875485 10 C 3.780743 2.490294 1.488408 2.532094 3.809875 11 C 4.311499 3.840578 2.569405 1.505472 2.477187 12 H 3.402427 3.876406 3.414837 2.164239 1.089846 13 H 2.161643 3.404828 3.899511 3.420174 2.156531 14 H 4.779978 4.446884 3.273863 2.163388 2.790877 15 S 5.128419 4.014221 2.752971 3.055569 4.425557 16 O 5.140014 4.313415 2.905573 2.478895 3.745233 17 O 5.187602 4.229355 3.169931 3.362570 4.514438 18 H 4.824692 4.495534 3.310379 2.175504 2.799867 19 H 4.009597 2.631732 2.157152 3.413246 4.560773 6 7 8 9 10 6 C 0.000000 7 H 4.783673 0.000000 8 H 2.161259 5.089787 0.000000 9 H 3.403322 3.117916 2.477653 0.000000 10 C 4.298802 1.109461 4.645855 2.682474 0.000000 11 C 3.777526 3.419612 5.400002 4.728379 3.038050 12 H 2.151037 5.130085 4.301182 4.965270 4.692329 13 H 1.088311 5.849551 2.490328 4.301883 5.387055 14 H 4.103616 4.345627 5.842131 5.356238 3.777409 15 S 5.297226 2.403635 6.091452 4.359178 1.825508 16 O 4.912192 2.844346 6.206329 4.964717 2.612012 17 O 5.309080 3.576387 6.097674 4.597658 2.665482 18 H 4.131080 3.905272 5.892173 5.412617 3.799850 19 H 4.801987 1.773056 4.692691 2.395933 1.105945 11 12 13 14 15 11 C 0.000000 12 H 2.649124 0.000000 13 H 4.633538 2.477377 0.000000 14 H 1.112439 2.708148 4.841112 0.000000 15 S 2.685812 5.019270 6.342338 3.088883 0.000000 16 O 1.428445 4.062097 5.868084 2.054389 1.684288 17 O 3.117051 5.057075 6.280183 3.039753 1.462310 18 H 1.111945 2.696099 4.864215 1.816369 3.543372 19 H 4.055551 5.519791 5.867897 4.674266 2.425907 16 17 18 19 16 O 0.000000 17 O 2.596395 0.000000 18 H 1.987944 4.164532 0.000000 19 H 3.605112 2.936565 4.881279 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 -2.923278 -0.870158 0.146215 2 6 0 -1.690402 -1.440537 -0.164511 3 6 0 -0.542678 -0.637478 -0.312641 4 6 0 -0.648299 0.752348 -0.140340 5 6 0 -1.897316 1.317730 0.173556 6 6 0 -3.028690 0.515982 0.313561 7 1 0 0.860663 -1.331387 -1.770590 8 1 0 -3.803441 -1.500929 0.260005 9 1 0 -1.612787 -2.519394 -0.290021 10 6 0 0.744187 -1.295633 -0.667840 11 6 0 0.516373 1.702057 -0.229997 12 1 0 -1.981542 2.394928 0.316087 13 1 0 -3.989879 0.964577 0.557076 14 1 0 0.685424 2.206270 0.747097 15 16 0 2.180909 -0.392611 0.005110 16 8 0 1.756586 1.111768 -0.622281 17 8 0 2.072440 -0.402035 1.463361 18 1 0 0.358854 2.468155 -1.020378 19 1 0 0.776571 -2.344188 -0.317700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0971527 0.7513155 0.6292320 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 343.6212637805 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003289 -0.002061 -0.000565 Ang= 0.45 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) = -0.779169608395E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9977 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 -0.000114071 0.000127183 0.000217779 2 6 -0.000062833 0.000124220 -0.000053988 3 6 0.000670262 -0.000536480 0.000390755 4 6 0.000328331 0.000728736 -0.000925489 5 6 0.000127923 -0.000190470 -0.000224632 6 6 -0.000086466 0.000070695 0.000043916 7 1 0.000160265 -0.000193646 -0.000040665 8 1 -0.000047570 -0.000016086 -0.000038274 9 1 -0.000005406 0.000101883 -0.000007253 10 6 -0.000660165 0.000043092 -0.000022045 11 6 -0.000266288 -0.000392506 0.000541250 12 1 0.000062633 0.000015099 0.000138696 13 1 -0.000019373 0.000022908 0.000035376 14 1 -0.000023720 -0.000132391 0.000507690 15 16 -0.000119773 -0.000710011 0.000762638 16 8 0.000206638 0.001066753 -0.000799749 17 8 0.000005795 0.000300683 -0.000264059 18 1 -0.000109070 -0.000266212 -0.000238541 19 1 -0.000047112 -0.000163449 -0.000023405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066753 RMS 0.000355112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603475 RMS 0.000184511 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 4.3855D-01 8.1687D-01 Trust test= 1.24D+00 RLast= 2.72D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00690 0.01247 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04427 0.05724 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10783 0.12161 0.12314 Eigenvalues --- 0.14763 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19675 0.21359 0.22000 0.22727 0.23094 Eigenvalues --- 0.24521 0.24666 0.31783 0.32507 0.32752 Eigenvalues --- 0.33174 0.33442 0.34842 0.34890 0.34940 Eigenvalues --- 0.35006 0.35048 0.38015 0.41490 0.41540 Eigenvalues --- 0.42853 0.44536 0.45835 0.46289 0.55662 Eigenvalues --- 0.92017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.96768310D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31715 -0.30889 -0.00826 Iteration 1 RMS(Cart)= 0.03725353 RMS(Int)= 0.00099158 Iteration 2 RMS(Cart)= 0.00116436 RMS(Int)= 0.00030659 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00030659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00007 -0.00099 -0.00084 2.63251 R2 2.64595 0.00000 -0.00016 -0.00011 -0.00013 2.64582 R3 2.05755 -0.00003 0.00006 -0.00024 -0.00018 2.05737 R4 2.66184 -0.00035 0.00074 -0.00129 -0.00061 2.66124 R5 2.05773 -0.00009 0.00012 -0.00033 -0.00020 2.05753 R6 2.65401 0.00060 0.00002 -0.00090 -0.00109 2.65292 R7 2.81268 0.00060 -0.00062 0.00153 0.00110 2.81379 R8 2.65789 0.00001 0.00021 -0.00029 -0.00016 2.65773 R9 2.84493 -0.00003 0.00129 -0.00065 0.00037 2.84530 R10 2.63372 -0.00018 0.00016 -0.00094 -0.00074 2.63298 R11 2.05951 -0.00003 0.00008 -0.00012 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R13 2.09658 -0.00010 0.00083 0.00031 0.00114 2.09772 R14 3.44971 0.00003 -0.00163 -0.00142 -0.00281 3.44690 R15 2.08993 0.00017 0.00026 0.00087 0.00113 2.09107 R16 2.10220 -0.00051 0.00034 -0.00050 -0.00016 2.10204 R17 2.69937 -0.00044 0.00115 -0.00313 -0.00218 2.69719 R18 2.10127 -0.00036 0.00008 -0.00048 -0.00040 2.10087 R19 3.18284 0.00047 0.00470 0.00270 0.00745 3.19029 R20 2.76337 0.00016 0.00015 0.00083 0.00097 2.76434 A1 2.09262 0.00013 -0.00010 0.00021 0.00016 2.09278 A2 2.09598 -0.00009 0.00000 -0.00023 -0.00025 2.09573 A3 2.09458 -0.00004 0.00009 0.00002 0.00009 2.09467 A4 2.10711 0.00000 0.00031 0.00023 0.00039 2.10750 A5 2.08782 0.00003 -0.00036 0.00012 -0.00016 2.08766 A6 2.08824 -0.00003 0.00005 -0.00034 -0.00022 2.08802 A7 2.08289 -0.00006 -0.00032 -0.00045 -0.00074 2.08215 A8 2.06857 0.00009 -0.00166 -0.00206 -0.00313 2.06544 A9 2.13162 -0.00003 0.00197 0.00247 0.00380 2.13542 A10 2.08514 -0.00003 -0.00012 0.00072 0.00082 2.08596 A11 2.16372 -0.00033 0.00124 -0.00114 -0.00106 2.16266 A12 2.03388 0.00036 -0.00124 0.00041 0.00000 2.03389 A13 2.10838 -0.00008 0.00037 -0.00050 -0.00034 2.10804 A14 2.08878 0.00007 -0.00024 0.00034 0.00020 2.08898 A15 2.08600 0.00001 -0.00014 0.00018 0.00014 2.08615 A16 2.09022 0.00004 -0.00013 -0.00020 -0.00031 2.08990 A17 2.09589 0.00000 0.00014 0.00014 0.00027 2.09616 A18 2.09707 -0.00004 -0.00002 0.00007 0.00004 2.09711 A19 1.92007 -0.00010 -0.00056 -0.00358 -0.00402 1.91606 A20 1.95384 0.00003 0.00337 0.00694 0.00987 1.96371 A21 1.94873 0.00000 -0.00080 -0.00236 -0.00304 1.94569 A22 1.87520 0.00005 -0.00178 0.00061 -0.00113 1.87407 A23 1.85569 -0.00004 0.00060 -0.00072 -0.00018 1.85551 A24 1.90630 0.00006 -0.00101 -0.00119 -0.00197 1.90433 A25 1.92963 -0.00013 -0.00025 -0.00267 -0.00265 1.92698 A26 2.01236 0.00057 -0.00199 -0.00456 -0.00812 2.00423 A27 1.94697 -0.00002 -0.00015 0.00362 0.00393 1.95090 A28 1.87190 -0.00021 0.00186 0.00535 0.00773 1.87962 A29 1.91090 0.00001 0.00104 -0.00022 0.00072 1.91162 A30 1.78493 -0.00025 -0.00031 -0.00119 -0.00104 1.78388 A31 1.67724 0.00015 0.00281 -0.00169 0.00039 1.67762 A32 1.88183 0.00013 0.00070 0.00070 0.00130 1.88314 A33 1.93749 -0.00039 -0.00461 -0.00619 -0.01062 1.92687 A34 2.07777 -0.00015 -0.00511 -0.01255 -0.01881 2.05896 D1 0.00057 -0.00007 0.00133 -0.00058 0.00073 0.00130 D2 3.13764 -0.00001 0.00024 0.00086 0.00109 3.13873 D3 -3.13976 -0.00003 0.00054 0.00005 0.00058 -3.13918 D4 -0.00269 0.00003 -0.00055 0.00149 0.00094 -0.00175 D5 -0.00455 0.00000 -0.00159 -0.00008 -0.00167 -0.00622 D6 -3.14071 -0.00001 -0.00140 -0.00134 -0.00273 3.13974 D7 3.13578 -0.00004 -0.00080 -0.00071 -0.00152 3.13426 D8 -0.00038 -0.00005 -0.00061 -0.00197 -0.00258 -0.00296 D9 0.00304 0.00007 0.00078 0.00139 0.00220 0.00524 D10 -3.12354 0.00003 0.00232 0.00435 0.00665 -3.11689 D11 -3.13403 0.00001 0.00187 -0.00004 0.00184 -3.13219 D12 0.02258 -0.00003 0.00341 0.00291 0.00629 0.02886 D13 -0.00265 -0.00001 -0.00260 -0.00155 -0.00416 -0.00681 D14 3.10565 0.00006 -0.01010 -0.00172 -0.01190 3.09375 D15 3.12336 0.00004 -0.00422 -0.00465 -0.00886 3.11450 D16 -0.05152 0.00010 -0.01172 -0.00483 -0.01659 -0.06812 D17 1.58084 -0.00018 -0.01052 -0.03516 -0.04566 1.53519 D18 -2.61869 -0.00017 -0.01095 -0.03231 -0.04341 -2.66211 D19 -0.47520 -0.00006 -0.01040 -0.03051 -0.04100 -0.51620 D20 -1.54529 -0.00022 -0.00892 -0.03210 -0.04103 -1.58631 D21 0.53836 -0.00021 -0.00935 -0.02924 -0.03878 0.49958 D22 2.68185 -0.00010 -0.00880 -0.02744 -0.03637 2.64549 D23 -0.00132 -0.00006 0.00236 0.00092 0.00327 0.00195 D24 3.13283 0.00008 0.00072 0.00363 0.00433 3.13716 D25 -3.11206 -0.00011 0.00930 0.00111 0.01047 -3.10159 D26 0.02210 0.00003 0.00766 0.00382 0.01153 0.03362 D27 -2.03641 0.00003 0.02985 0.05147 0.08158 -1.95483 D28 0.09020 0.00007 0.03065 0.05312 0.08380 0.17400 D29 2.11595 0.00012 0.02879 0.05113 0.07981 2.19576 D30 1.07278 0.00009 0.02256 0.05131 0.07407 1.14685 D31 -3.08378 0.00013 0.02336 0.05296 0.07629 -3.00750 D32 -1.05803 0.00018 0.02150 0.05097 0.07230 -0.98573 D33 0.00495 0.00006 -0.00026 -0.00009 -0.00034 0.00461 D34 3.14110 0.00007 -0.00044 0.00117 0.00073 -3.14135 D35 -3.12922 -0.00008 0.00138 -0.00280 -0.00139 -3.13061 D36 0.00694 -0.00007 0.00120 -0.00154 -0.00033 0.00661 D37 -0.91338 0.00021 0.01134 0.01872 0.03016 -0.88322 D38 1.08327 -0.00012 0.00766 0.01153 0.01916 1.10242 D39 1.19648 0.00014 0.01154 0.01891 0.03044 1.22692 D40 -3.09006 -0.00019 0.00785 0.01172 0.01944 -3.07062 D41 -3.08077 0.00014 0.01077 0.01779 0.02862 -3.05214 D42 -1.08412 -0.00019 0.00708 0.01059 0.01762 -1.06650 D43 -0.71224 0.00009 -0.02444 -0.06045 -0.08453 -0.79677 D44 1.44515 0.00016 -0.02469 -0.06291 -0.08762 1.35754 D45 -2.82828 -0.00002 -0.02296 -0.06163 -0.08428 -2.91257 D46 1.05434 -0.00023 0.00513 0.02512 0.02971 1.08405 D47 -0.89627 -0.00034 0.00428 0.02678 0.03092 -0.86534 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.166135 0.001800 NO RMS Displacement 0.037251 0.001200 NO Predicted change in Energy=-2.773964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870352 -1.034376 0.153979 2 6 0 1.612693 -1.398709 0.629567 3 6 0 0.529749 -0.500949 0.562692 4 6 0 0.725894 0.771643 0.003343 5 6 0 1.999847 1.130649 -0.472205 6 6 0 3.066884 0.237887 -0.396498 7 1 0 -0.834884 -0.688103 2.196978 8 1 0 3.699360 -1.737945 0.209078 9 1 0 1.464573 -2.390261 1.054256 10 6 0 -0.782965 -0.934433 1.115836 11 6 0 -0.369635 1.789170 -0.174130 12 1 0 2.154299 2.116316 -0.910750 13 1 0 4.048436 0.526415 -0.767383 14 1 0 -0.584202 1.943657 -1.254602 15 16 0 -2.190938 -0.109429 0.300951 16 8 0 -1.600706 1.463165 0.470345 17 8 0 -2.190289 -0.505422 -1.107256 18 1 0 -0.108764 2.762348 0.295781 19 1 0 -0.912352 -2.030789 1.040300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.435162 1.408266 0.000000 4 C 2.807685 2.426725 1.403864 0.000000 5 C 2.416033 2.785936 2.427820 1.406409 0.000000 6 C 1.400108 2.417835 2.811224 2.434133 1.393314 7 H 4.245293 2.992051 2.137320 3.062502 4.297452 8 H 1.088716 2.155475 3.420766 3.896391 3.403135 9 H 2.150613 1.088796 2.164493 3.412873 3.874714 10 C 3.779138 2.488210 1.488991 2.534757 3.811887 11 C 4.310171 3.839026 2.568354 1.505670 2.477285 12 H 3.401946 3.875734 3.414714 2.164267 1.089825 13 H 2.161679 3.404470 3.899453 3.419567 2.156141 14 H 4.773543 4.421295 3.243384 2.161572 2.819652 15 S 5.147210 4.029620 2.761147 3.061497 4.438269 16 O 5.131097 4.305997 2.899157 2.471712 3.736703 17 O 5.242193 4.275183 3.191763 3.371712 4.542825 18 H 4.828079 4.515442 3.335872 2.178320 2.774614 19 H 4.010892 2.635163 2.155962 3.407749 4.556672 6 7 8 9 10 6 C 0.000000 7 H 4.775706 0.000000 8 H 2.161172 5.060957 0.000000 9 H 3.402830 3.080691 2.476715 0.000000 10 C 4.299166 1.110064 4.643176 2.678555 0.000000 11 C 3.776982 3.460562 5.398529 4.726615 3.041852 12 H 2.150759 5.143730 4.300763 4.964495 4.694853 13 H 1.088231 5.840317 2.490513 4.301362 5.387302 14 H 4.120245 4.347690 5.834849 5.320822 3.733883 15 S 5.315238 2.401805 6.111965 4.374062 1.824022 16 O 4.902971 2.862814 6.197264 4.958405 2.614161 17 O 5.356823 3.576096 6.159531 4.645726 2.665849 18 H 4.115446 4.005922 5.895928 5.440593 3.846196 19 H 4.800584 1.773897 4.695166 2.403994 1.106545 11 12 13 14 15 11 C 0.000000 12 H 2.649505 0.000000 13 H 4.633125 2.477114 0.000000 14 H 1.112351 2.765399 4.869013 0.000000 15 S 2.673485 5.030232 6.362029 3.035869 0.000000 16 O 1.427292 4.053898 5.858522 2.059028 1.688230 17 O 3.074192 5.078146 6.332605 2.932441 1.462825 18 H 1.111730 2.644717 4.838597 1.816586 3.547192 19 H 4.044930 5.514474 5.866552 4.601138 2.423436 16 17 18 19 16 O 0.000000 17 O 2.590709 0.000000 18 H 1.986011 4.120628 0.000000 19 H 3.606438 2.927774 4.916728 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 -2.934734 -0.864386 0.144307 2 6 0 -1.700096 -1.441959 -0.143282 3 6 0 -0.547964 -0.644808 -0.285959 4 6 0 -0.651376 0.746415 -0.128992 5 6 0 -1.902691 1.320076 0.159300 6 6 0 -3.038331 0.523958 0.292868 7 1 0 0.837938 -1.399840 -1.727257 8 1 0 -3.817971 -1.491322 0.254517 9 1 0 -1.624499 -2.522348 -0.255172 10 6 0 0.737736 -1.314980 -0.624987 11 6 0 0.520453 1.689186 -0.199970 12 1 0 -1.985445 2.399363 0.285828 13 1 0 -4.001558 0.978631 0.515831 14 1 0 0.719246 2.136751 0.798776 15 16 0 2.188272 -0.392136 -0.015592 16 8 0 1.736166 1.100729 -0.661405 17 8 0 2.118193 -0.358114 1.445158 18 1 0 0.354076 2.498754 -0.943518 19 1 0 0.773007 -2.347746 -0.229269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1180739 0.7472221 0.6255402 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 343.5904655133 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005387 -0.001969 -0.000148 Ang= 0.66 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) = -0.779446759564E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9977 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 0.000263260 0.000056379 0.000070957 2 6 -0.000024795 -0.000266305 0.000171710 3 6 0.000149526 -0.000505485 0.000468270 4 6 0.000457786 0.001150751 -0.001262242 5 6 0.000039018 -0.000005647 -0.000222448 6 6 0.000220041 -0.000002843 0.000062611 7 1 0.000098409 -0.000236310 -0.000154390 8 1 0.000035403 -0.000034629 -0.000030854 9 1 0.000013499 0.000008526 0.000053189 10 6 -0.000636683 -0.000238816 0.000132850 11 6 0.000158928 0.000005521 0.000767813 12 1 0.000021980 0.000008669 0.000077050 13 1 0.000033668 -0.000004601 -0.000007609 14 1 -0.000033612 0.000063043 0.000357888 15 16 -0.000178033 -0.000273819 0.001036101 16 8 -0.000522546 0.000459169 -0.000889603 17 8 -0.000020255 0.000167141 -0.000355907 18 1 -0.000032588 -0.000264120 -0.000255822 19 1 -0.000043008 -0.000086625 -0.000019564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262242 RMS 0.000374499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181032 RMS 0.000218109 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.77D-05 DEPred=-2.77D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 7.3754D-01 8.2687D-01 Trust test= 9.99D-01 RLast= 2.76D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00329 0.01247 0.01617 0.01751 Eigenvalues --- 0.02016 0.02097 0.02119 0.02121 0.02137 Eigenvalues --- 0.02582 0.04141 0.05164 0.05969 0.06786 Eigenvalues --- 0.07140 0.10138 0.10873 0.12078 0.12275 Eigenvalues --- 0.14620 0.15990 0.16001 0.16003 0.16014 Eigenvalues --- 0.19449 0.21371 0.22000 0.22748 0.23115 Eigenvalues --- 0.24364 0.24694 0.31246 0.32530 0.32770 Eigenvalues --- 0.33193 0.33626 0.34804 0.34911 0.34941 Eigenvalues --- 0.35003 0.35061 0.38108 0.40973 0.41602 Eigenvalues --- 0.42826 0.44391 0.45834 0.46349 0.57074 Eigenvalues --- 0.92112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.48572157D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50392 1.15726 -0.89560 0.23442 Iteration 1 RMS(Cart)= 0.01143151 RMS(Int)= 0.00024034 Iteration 2 RMS(Cart)= 0.00009408 RMS(Int)= 0.00022575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00035 0.00095 -0.00132 -0.00031 2.63220 R2 2.64582 0.00018 0.00025 -0.00120 -0.00084 2.64498 R3 2.05737 0.00005 0.00026 -0.00027 -0.00001 2.05737 R4 2.66124 0.00029 0.00204 -0.00245 -0.00045 2.66078 R5 2.05753 0.00001 0.00038 -0.00051 -0.00013 2.05739 R6 2.65292 0.00118 0.00111 -0.00005 0.00087 2.65379 R7 2.81379 0.00081 -0.00032 -0.00090 -0.00113 2.81266 R8 2.65773 0.00022 0.00074 -0.00087 -0.00019 2.65754 R9 2.84530 0.00022 0.00161 -0.00025 0.00117 2.84647 R10 2.63298 0.00029 0.00085 -0.00094 -0.00004 2.63294 R11 2.05947 -0.00002 0.00023 -0.00022 0.00001 2.05948 R12 2.05646 0.00003 0.00018 -0.00024 -0.00006 2.05640 R13 2.09772 -0.00021 0.00100 -0.00020 0.00080 2.09852 R14 3.44690 0.00017 -0.00140 -0.00179 -0.00303 3.44387 R15 2.09107 0.00009 0.00014 0.00084 0.00098 2.09205 R16 2.10204 -0.00033 0.00022 -0.00096 -0.00074 2.10130 R17 2.69719 0.00027 0.00279 -0.00153 0.00117 2.69836 R18 2.10087 -0.00035 0.00033 -0.00087 -0.00054 2.10032 R19 3.19029 0.00025 0.00433 0.00116 0.00555 3.19585 R20 2.76434 0.00030 -0.00028 0.00008 -0.00020 2.76414 A1 2.09278 0.00010 -0.00016 0.00025 0.00012 2.09290 A2 2.09573 -0.00004 0.00005 -0.00041 -0.00038 2.09534 A3 2.09467 -0.00006 0.00012 0.00016 0.00026 2.09494 A4 2.10750 -0.00001 0.00031 0.00010 0.00029 2.10779 A5 2.08766 0.00001 -0.00057 0.00018 -0.00033 2.08733 A6 2.08802 0.00001 0.00025 -0.00027 0.00004 2.08806 A7 2.08215 -0.00011 -0.00042 0.00016 -0.00021 2.08195 A8 2.06544 0.00005 -0.00081 -0.00150 -0.00182 2.06363 A9 2.13542 0.00006 0.00124 0.00131 0.00200 2.13742 A10 2.08596 -0.00009 -0.00037 -0.00026 -0.00047 2.08549 A11 2.16266 -0.00048 0.00215 -0.00048 0.00080 2.16346 A12 2.03389 0.00057 -0.00194 0.00100 -0.00030 2.03358 A13 2.10804 0.00002 0.00070 -0.00019 0.00036 2.10839 A14 2.08898 0.00000 -0.00037 0.00034 0.00004 2.08903 A15 2.08615 -0.00002 -0.00035 -0.00013 -0.00039 2.08575 A16 2.08990 0.00010 -0.00006 -0.00006 -0.00011 2.08980 A17 2.09616 -0.00006 0.00020 0.00017 0.00037 2.09653 A18 2.09711 -0.00003 -0.00015 -0.00010 -0.00026 2.09685 A19 1.91606 -0.00011 0.00118 -0.00232 -0.00102 1.91504 A20 1.96371 0.00008 0.00110 0.00540 0.00610 1.96981 A21 1.94569 0.00004 0.00055 -0.00280 -0.00213 1.94356 A22 1.87407 -0.00001 -0.00261 0.00215 -0.00044 1.87362 A23 1.85551 -0.00005 0.00083 -0.00076 0.00002 1.85552 A24 1.90433 0.00004 -0.00119 -0.00184 -0.00282 1.90150 A25 1.92698 -0.00006 0.00044 -0.00063 -0.00003 1.92694 A26 2.00423 0.00042 0.00098 0.00444 0.00433 2.00856 A27 1.95090 -0.00002 -0.00207 -0.00074 -0.00247 1.94843 A28 1.87962 -0.00023 -0.00116 -0.00236 -0.00316 1.87647 A29 1.91162 -0.00006 0.00135 -0.00039 0.00089 1.91250 A30 1.78388 -0.00006 0.00055 -0.00047 0.00039 1.78427 A31 1.67762 0.00016 0.00464 0.00642 0.01048 1.68810 A32 1.88314 0.00004 0.00050 0.00091 0.00142 1.88456 A33 1.92687 -0.00034 -0.00325 -0.00694 -0.01005 1.91682 A34 2.05896 0.00014 0.00097 0.00134 0.00155 2.06051 D1 0.00130 -0.00005 0.00176 -0.00273 -0.00098 0.00032 D2 3.13873 0.00001 -0.00044 -0.00076 -0.00120 3.13753 D3 -3.13918 -0.00002 0.00050 -0.00141 -0.00092 -3.14010 D4 -0.00175 0.00004 -0.00170 0.00057 -0.00114 -0.00289 D5 -0.00622 0.00001 -0.00216 0.00131 -0.00086 -0.00708 D6 3.13974 0.00001 -0.00134 -0.00040 -0.00172 3.13802 D7 3.13426 -0.00002 -0.00090 -0.00001 -0.00092 3.13334 D8 -0.00296 -0.00002 -0.00008 -0.00172 -0.00179 -0.00475 D9 0.00524 0.00004 0.00068 0.00189 0.00260 0.00784 D10 -3.11689 0.00005 0.00082 0.00309 0.00389 -3.11300 D11 -3.13219 -0.00003 0.00289 -0.00008 0.00282 -3.12937 D12 0.02886 -0.00002 0.00302 0.00111 0.00411 0.03297 D13 -0.00681 0.00002 -0.00270 0.00034 -0.00237 -0.00919 D14 3.09375 0.00011 -0.00983 0.00844 -0.00146 3.09229 D15 3.11450 0.00001 -0.00284 -0.00094 -0.00376 3.11074 D16 -0.06812 0.00011 -0.00997 0.00716 -0.00285 -0.07096 D17 1.53519 -0.00018 0.00369 -0.02179 -0.01809 1.51709 D18 -2.66211 -0.00021 0.00191 -0.01716 -0.01538 -2.67749 D19 -0.51620 -0.00007 0.00157 -0.01768 -0.01618 -0.53238 D20 -1.58631 -0.00017 0.00383 -0.02054 -0.01674 -1.60305 D21 0.49958 -0.00020 0.00205 -0.01591 -0.01403 0.48555 D22 2.64549 -0.00006 0.00171 -0.01643 -0.01483 2.63066 D23 0.00195 -0.00006 0.00232 -0.00175 0.00057 0.00252 D24 3.13716 0.00005 -0.00002 0.00208 0.00205 3.13921 D25 -3.10159 -0.00013 0.00886 -0.00923 -0.00030 -3.10189 D26 0.03362 -0.00002 0.00652 -0.00540 0.00117 0.03480 D27 -1.95483 -0.00005 0.00933 0.00026 0.00978 -1.94505 D28 0.17400 -0.00009 0.00883 -0.00013 0.00873 0.18273 D29 2.19576 0.00009 0.00872 0.00171 0.01037 2.20613 D30 1.14685 0.00004 0.00240 0.00811 0.01066 1.15752 D31 -3.00750 -0.00001 0.00191 0.00773 0.00961 -2.99788 D32 -0.98573 0.00018 0.00179 0.00956 0.01125 -0.97448 D33 0.00461 0.00005 0.00012 0.00092 0.00106 0.00567 D34 -3.14135 0.00005 -0.00070 0.00263 0.00193 -3.13943 D35 -3.13061 -0.00006 0.00246 -0.00290 -0.00042 -3.13103 D36 0.00661 -0.00006 0.00163 -0.00119 0.00045 0.00707 D37 -0.88322 0.00028 0.00521 0.01658 0.02185 -0.86137 D38 1.10242 -0.00002 0.00369 0.01186 0.01555 1.11797 D39 1.22692 0.00019 0.00564 0.01844 0.02404 1.25096 D40 -3.07062 -0.00011 0.00412 0.01373 0.01773 -3.05289 D41 -3.05214 0.00014 0.00460 0.01775 0.02240 -3.02974 D42 -1.06650 -0.00015 0.00308 0.01304 0.01610 -1.05040 D43 -0.79677 0.00020 0.00178 0.00634 0.00841 -0.78836 D44 1.35754 0.00024 0.00214 0.00676 0.00892 1.36646 D45 -2.91257 0.00004 0.00343 0.00519 0.00886 -2.90370 D46 1.08405 -0.00030 -0.00703 -0.01468 -0.02209 1.06196 D47 -0.86534 -0.00032 -0.00886 -0.01669 -0.02557 -0.89091 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.057653 0.001800 NO RMS Displacement 0.011421 0.001200 NO Predicted change in Energy=-4.316403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872678 -1.032520 0.158042 2 6 0 1.613708 -1.398487 0.628388 3 6 0 0.530325 -0.501802 0.559270 4 6 0 0.726798 0.771164 -0.000270 5 6 0 2.002255 1.131286 -0.470612 6 6 0 3.070126 0.239941 -0.390515 7 1 0 -0.825578 -0.707181 2.197399 8 1 0 3.701927 -1.735576 0.215927 9 1 0 1.465051 -2.390941 1.050596 10 6 0 -0.781028 -0.937822 1.112040 11 6 0 -0.369052 1.788438 -0.182399 12 1 0 2.157916 2.117509 -0.907492 13 1 0 4.053064 0.530591 -0.755942 14 1 0 -0.586702 1.934585 -1.263014 15 16 0 -2.195337 -0.104239 0.320786 16 8 0 -1.601798 1.472739 0.465364 17 8 0 -2.220798 -0.497535 -1.087836 18 1 0 -0.103525 2.763957 0.279299 19 1 0 -0.912680 -2.033274 1.021254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392898 0.000000 3 C 2.435008 1.408027 0.000000 4 C 2.807693 2.426768 1.404324 0.000000 5 C 2.415553 2.785413 2.427800 1.406308 0.000000 6 C 1.399663 2.417388 2.811203 2.434271 1.393291 7 H 4.235791 2.981579 2.136380 3.070036 4.300568 8 H 1.088711 2.155089 3.420400 3.896392 3.402810 9 H 2.150204 1.088726 2.164246 3.412952 3.874113 10 C 3.777387 2.486140 1.488394 2.536021 3.812173 11 C 4.310745 3.839949 2.569855 1.506289 2.477502 12 H 3.401313 3.875219 3.414855 2.164209 1.089830 13 H 2.161479 3.404140 3.899398 3.419497 2.155936 14 H 4.773932 4.419115 3.241057 2.161795 2.824162 15 S 5.154898 4.034665 2.764809 3.067292 4.446641 16 O 5.137286 4.313930 2.907504 2.476163 3.739230 17 O 5.270855 4.296577 3.206502 3.388321 4.568173 18 H 4.825528 4.516269 3.338462 2.176883 2.768084 19 H 4.009436 2.634375 2.154321 3.405329 4.553784 6 7 8 9 10 6 C 0.000000 7 H 4.771881 0.000000 8 H 2.160928 5.047982 0.000000 9 H 3.402147 3.065483 2.475841 0.000000 10 C 4.298393 1.110488 4.640723 2.675855 0.000000 11 C 3.777447 3.478501 5.399093 4.727729 3.045947 12 H 2.150501 5.149802 4.300268 4.963899 4.695844 13 H 1.088201 5.835704 2.490651 4.300784 5.386468 14 H 4.123769 4.360097 5.835211 5.317204 3.732207 15 S 5.324426 2.400303 6.119638 4.377222 1.822420 16 O 4.907056 2.890418 6.203628 4.967503 2.627291 17 O 5.387393 3.575382 6.189605 4.662978 2.665754 18 H 4.109911 4.031038 5.893324 5.443189 3.854301 19 H 4.798264 1.774662 4.693801 2.404660 1.107063 11 12 13 14 15 11 C 0.000000 12 H 2.649456 0.000000 13 H 4.633167 2.476461 0.000000 14 H 1.111962 2.773587 4.873987 0.000000 15 S 2.677824 5.039409 6.372195 3.041863 0.000000 16 O 1.427909 4.054123 5.861458 2.056942 1.691169 17 O 3.078060 5.103344 6.366202 2.935331 1.462719 18 H 1.111443 2.634480 4.830825 1.816603 3.550204 19 H 4.043488 5.511590 5.864336 4.589994 2.420132 16 17 18 19 16 O 0.000000 17 O 2.584100 0.000000 18 H 1.986627 4.121800 0.000000 19 H 3.616079 2.918549 4.921245 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 -2.939461 -0.865014 0.143286 2 6 0 -1.703330 -1.442957 -0.136227 3 6 0 -0.551028 -0.646161 -0.277137 4 6 0 -0.655337 0.745821 -0.123412 5 6 0 -1.908380 1.319381 0.156972 6 6 0 -3.044489 0.523324 0.286617 7 1 0 0.826400 -1.421928 -1.714148 8 1 0 -3.822725 -1.492293 0.251254 9 1 0 -1.626887 -2.523744 -0.242900 10 6 0 0.733637 -1.318906 -0.612347 11 6 0 0.516434 1.689911 -0.190880 12 1 0 -1.992715 2.399055 0.279126 13 1 0 -4.009135 0.978713 0.501698 14 1 0 0.716483 2.131705 0.809749 15 16 0 2.190949 -0.393438 -0.028422 16 8 0 1.735401 1.109517 -0.655839 17 8 0 2.145661 -0.355271 1.433097 18 1 0 0.345858 2.502699 -0.929518 19 1 0 0.770775 -2.345560 -0.199804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1232250 0.7446573 0.6224558 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 343.4099244066 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000229 -0.000967 -0.000328 Ang= 0.12 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) = -0.779645365391E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9977 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 0.000471397 -0.000214315 0.000062567 2 6 -0.000036417 -0.000411677 0.000223993 3 6 0.000289398 0.000188294 0.000058033 4 6 -0.000207783 0.000888354 -0.000968401 5 6 -0.000087712 0.000169248 -0.000188461 6 6 0.000327640 0.000221551 -0.000011677 7 1 0.000101705 -0.000290252 -0.000250327 8 1 0.000082816 -0.000044742 -0.000035122 9 1 0.000017441 -0.000038117 0.000133538 10 6 -0.000841494 -0.000096276 0.000469061 11 6 -0.000168977 -0.000510248 0.000835595 12 1 -0.000006803 0.000019379 0.000022951 13 1 0.000065362 -0.000023087 -0.000060749 14 1 0.000101323 0.000097311 0.000111257 15 16 -0.000069293 0.001634361 0.000300035 16 8 0.000218613 -0.001052697 -0.000137621 17 8 -0.000001857 -0.000358652 -0.000430249 18 1 -0.000187203 -0.000098478 -0.000198299 19 1 -0.000068157 -0.000079957 0.000063877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634361 RMS 0.000400022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049531 RMS 0.000243572 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.99D-05 DEPred=-4.32D-05 R= 4.60D-01 Trust test= 4.60D-01 RLast= 7.96D-02 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00658 0.01483 0.01616 0.01749 Eigenvalues --- 0.02018 0.02105 0.02119 0.02121 0.02137 Eigenvalues --- 0.02540 0.04408 0.05728 0.06337 0.06815 Eigenvalues --- 0.07161 0.10174 0.10926 0.12082 0.12299 Eigenvalues --- 0.14945 0.15990 0.16001 0.16003 0.16019 Eigenvalues --- 0.19545 0.21483 0.22001 0.22758 0.23057 Eigenvalues --- 0.24233 0.24682 0.32172 0.32588 0.32806 Eigenvalues --- 0.33195 0.33642 0.34862 0.34918 0.34998 Eigenvalues --- 0.35020 0.35872 0.38095 0.40476 0.41655 Eigenvalues --- 0.43876 0.45226 0.45843 0.46434 0.57643 Eigenvalues --- 0.92216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.96784165D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97062 0.27573 -0.28396 -0.30886 0.34647 Iteration 1 RMS(Cart)= 0.00956456 RMS(Int)= 0.00017068 Iteration 2 RMS(Cart)= 0.00005917 RMS(Int)= 0.00016402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00063 0.00034 0.00067 0.00097 2.63316 R2 2.64498 0.00048 0.00072 -0.00005 0.00061 2.64558 R3 2.05737 0.00009 0.00002 0.00014 0.00015 2.05752 R4 2.66078 0.00061 0.00006 0.00066 0.00074 2.66152 R5 2.05739 0.00008 -0.00003 0.00018 0.00014 2.05754 R6 2.65379 0.00054 0.00042 0.00047 0.00102 2.65480 R7 2.81266 0.00104 0.00245 0.00015 0.00248 2.81514 R8 2.65754 0.00025 0.00024 -0.00014 0.00013 2.65767 R9 2.84647 -0.00043 -0.00133 0.00016 -0.00098 2.84549 R10 2.63294 0.00044 0.00002 0.00070 0.00070 2.63364 R11 2.05948 0.00001 0.00003 -0.00007 -0.00003 2.05945 R12 2.05640 0.00007 0.00003 0.00009 0.00012 2.05652 R13 2.09852 -0.00031 -0.00007 -0.00066 -0.00073 2.09779 R14 3.44387 0.00024 0.00041 -0.00008 0.00016 3.44403 R15 2.09205 0.00008 0.00044 0.00003 0.00047 2.09251 R16 2.10130 -0.00012 -0.00083 0.00088 0.00005 2.10136 R17 2.69836 -0.00039 -0.00165 -0.00001 -0.00154 2.69682 R18 2.10032 -0.00021 -0.00014 -0.00034 -0.00048 2.09984 R19 3.19585 -0.00105 -0.00131 -0.00077 -0.00211 3.19373 R20 2.76414 0.00051 0.00008 0.00054 0.00063 2.76476 A1 2.09290 -0.00004 0.00021 -0.00026 -0.00007 2.09283 A2 2.09534 0.00005 -0.00016 0.00035 0.00020 2.09554 A3 2.09494 -0.00002 -0.00005 -0.00009 -0.00013 2.09481 A4 2.10779 -0.00006 -0.00014 0.00011 0.00004 2.10783 A5 2.08733 0.00003 0.00015 -0.00016 -0.00004 2.08729 A6 2.08806 0.00003 -0.00002 0.00005 0.00000 2.08806 A7 2.08195 -0.00004 -0.00028 0.00004 -0.00026 2.08168 A8 2.06363 0.00023 0.00099 -0.00129 -0.00058 2.06305 A9 2.13742 -0.00020 -0.00071 0.00122 0.00082 2.13824 A10 2.08549 0.00006 0.00064 -0.00028 0.00025 2.08575 A11 2.16346 -0.00041 -0.00174 -0.00066 -0.00169 2.16177 A12 2.03358 0.00035 0.00106 0.00097 0.00163 2.03522 A13 2.10839 0.00003 -0.00046 0.00036 0.00000 2.10839 A14 2.08903 -0.00003 0.00038 -0.00044 -0.00011 2.08892 A15 2.08575 0.00000 0.00008 0.00007 0.00011 2.08586 A16 2.08980 0.00004 0.00001 0.00005 0.00006 2.08985 A17 2.09653 -0.00005 0.00009 -0.00032 -0.00023 2.09631 A18 2.09685 0.00001 -0.00010 0.00027 0.00017 2.09702 A19 1.91504 -0.00011 -0.00041 -0.00094 -0.00142 1.91362 A20 1.96981 -0.00001 0.00046 0.00271 0.00328 1.97309 A21 1.94356 0.00012 0.00039 -0.00144 -0.00107 1.94249 A22 1.87362 0.00008 0.00069 0.00052 0.00123 1.87485 A23 1.85552 -0.00010 -0.00081 -0.00061 -0.00141 1.85412 A24 1.90150 0.00002 -0.00036 -0.00035 -0.00082 1.90069 A25 1.92694 -0.00006 -0.00111 0.00078 -0.00043 1.92652 A26 2.00856 0.00043 -0.00038 -0.00077 -0.00029 2.00827 A27 1.94843 0.00001 0.00131 0.00003 0.00107 1.94950 A28 1.87647 -0.00017 0.00013 0.00193 0.00175 1.87822 A29 1.91250 -0.00010 -0.00061 -0.00122 -0.00178 1.91073 A30 1.78427 -0.00013 0.00071 -0.00088 -0.00039 1.78388 A31 1.68810 -0.00014 -0.00195 0.00145 -0.00016 1.68794 A32 1.88456 -0.00013 -0.00024 -0.00035 -0.00061 1.88395 A33 1.91682 0.00018 -0.00026 -0.00016 -0.00051 1.91631 A34 2.06051 0.00039 -0.00094 -0.00117 -0.00153 2.05899 D1 0.00032 -0.00001 -0.00083 0.00029 -0.00053 -0.00021 D2 3.13753 0.00006 -0.00027 0.00057 0.00031 3.13784 D3 -3.14010 0.00000 -0.00035 0.00071 0.00037 -3.13973 D4 -0.00289 0.00007 0.00020 0.00100 0.00121 -0.00168 D5 -0.00708 0.00001 0.00023 0.00139 0.00162 -0.00545 D6 3.13802 0.00002 -0.00014 0.00158 0.00143 3.13945 D7 3.13334 0.00000 -0.00024 0.00096 0.00073 3.13407 D8 -0.00475 0.00001 -0.00062 0.00115 0.00054 -0.00421 D9 0.00784 -0.00001 0.00058 -0.00239 -0.00183 0.00602 D10 -3.11300 0.00007 0.00025 -0.00121 -0.00092 -3.11393 D11 -3.12937 -0.00007 0.00003 -0.00268 -0.00267 -3.13203 D12 0.03297 0.00000 -0.00030 -0.00149 -0.00177 0.03121 D13 -0.00919 0.00002 0.00024 0.00281 0.00306 -0.00612 D14 3.09229 0.00016 0.00562 0.00393 0.00963 3.10192 D15 3.11074 -0.00005 0.00057 0.00154 0.00210 3.11285 D16 -0.07096 0.00009 0.00595 0.00266 0.00867 -0.06229 D17 1.51709 -0.00017 -0.00540 -0.01504 -0.02043 1.49667 D18 -2.67749 -0.00015 -0.00453 -0.01327 -0.01770 -2.69519 D19 -0.53238 -0.00005 -0.00439 -0.01282 -0.01716 -0.54954 D20 -1.60305 -0.00010 -0.00573 -0.01379 -0.01948 -1.62253 D21 0.48555 -0.00008 -0.00486 -0.01202 -0.01675 0.46880 D22 2.63066 0.00002 -0.00472 -0.01157 -0.01621 2.61445 D23 0.00252 -0.00002 -0.00083 -0.00117 -0.00201 0.00052 D24 3.13921 0.00003 0.00179 -0.00247 -0.00068 3.13853 D25 -3.10189 -0.00013 -0.00584 -0.00217 -0.00803 -3.10992 D26 0.03480 -0.00008 -0.00322 -0.00347 -0.00670 0.02810 D27 -1.94505 -0.00024 -0.00080 0.00645 0.00547 -1.93958 D28 0.18273 -0.00020 -0.00178 0.00905 0.00724 0.18997 D29 2.20613 -0.00007 -0.00014 0.00743 0.00730 2.21343 D30 1.15752 -0.00011 0.00445 0.00751 0.01183 1.16935 D31 -2.99788 -0.00007 0.00346 0.01011 0.01361 -2.98428 D32 -0.97448 0.00006 0.00510 0.00849 0.01367 -0.96081 D33 0.00567 0.00001 0.00060 -0.00094 -0.00035 0.00532 D34 -3.13943 0.00000 0.00097 -0.00113 -0.00016 -3.13959 D35 -3.13103 -0.00004 -0.00203 0.00035 -0.00168 -3.13271 D36 0.00707 -0.00005 -0.00165 0.00016 -0.00149 0.00557 D37 -0.86137 0.00010 0.00067 0.00963 0.01028 -0.85109 D38 1.11797 0.00020 -0.00045 0.00995 0.00950 1.12747 D39 1.25096 0.00001 0.00087 0.01048 0.01139 1.26234 D40 -3.05289 0.00012 -0.00025 0.01080 0.01060 -3.04228 D41 -3.02974 -0.00006 0.00011 0.00985 0.00997 -3.01977 D42 -1.05040 0.00005 -0.00101 0.01017 0.00919 -1.04121 D43 -0.78836 -0.00014 -0.00335 -0.00971 -0.01336 -0.80171 D44 1.36646 -0.00006 -0.00498 -0.00773 -0.01276 1.35369 D45 -2.90370 -0.00030 -0.00529 -0.00874 -0.01425 -2.91795 D46 1.06196 0.00005 0.00327 0.00056 0.00400 1.06596 D47 -0.89091 0.00021 0.00452 0.00036 0.00488 -0.88603 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.037686 0.001800 NO RMS Displacement 0.009561 0.001200 NO Predicted change in Energy=-1.031894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876341 -1.029942 0.164609 2 6 0 1.616155 -1.397082 0.632298 3 6 0 0.530629 -0.502969 0.555952 4 6 0 0.726988 0.769453 -0.006205 5 6 0 2.002910 1.130129 -0.475075 6 6 0 3.072539 0.240872 -0.389007 7 1 0 -0.822290 -0.726319 2.193964 8 1 0 3.707108 -1.730880 0.227696 9 1 0 1.468555 -2.387995 1.058671 10 6 0 -0.782683 -0.941477 1.105633 11 6 0 -0.369217 1.786332 -0.184052 12 1 0 2.157903 2.115387 -0.914319 13 1 0 4.055854 0.531722 -0.753446 14 1 0 -0.595510 1.927031 -1.263644 15 16 0 -2.198879 -0.095963 0.330384 16 8 0 -1.595114 1.475717 0.477231 17 8 0 -2.237310 -0.482226 -1.080233 18 1 0 -0.099424 2.764664 0.268514 19 1 0 -0.917205 -2.035623 1.001311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393410 0.000000 3 C 2.435819 1.408416 0.000000 4 C 2.808330 2.427381 1.404862 0.000000 5 C 2.416192 2.786153 2.428505 1.406379 0.000000 6 C 1.399983 2.418059 2.812038 2.434655 1.393661 7 H 4.229697 2.972329 2.136201 3.078691 4.307194 8 H 1.088792 2.155738 3.421336 3.897113 3.403462 9 H 2.150701 1.088802 2.164661 3.413702 3.874934 10 C 3.779128 2.487177 1.489707 2.538222 3.814409 11 C 4.311219 3.839564 2.568701 1.505768 2.478362 12 H 3.401961 3.875946 3.415481 2.164193 1.089813 13 H 2.161683 3.404806 3.900298 3.419976 2.156424 14 H 4.778843 4.419931 3.237904 2.161051 2.829961 15 S 5.163105 4.042097 2.768889 3.069680 4.450516 16 O 5.135170 4.311528 2.905198 2.474809 3.737926 17 O 5.291412 4.314964 3.215434 3.392240 4.576610 18 H 4.823382 4.516158 3.340212 2.176992 2.764858 19 H 4.012786 2.638526 2.154900 3.403955 4.552885 6 7 8 9 10 6 C 0.000000 7 H 4.772514 0.000000 8 H 2.161205 5.038929 0.000000 9 H 3.402863 3.049267 2.476578 0.000000 10 C 4.300539 1.110102 4.642431 2.676322 0.000000 11 C 3.778377 3.489076 5.399698 4.727238 3.045518 12 H 2.150888 5.159290 4.300931 4.964710 4.698050 13 H 1.088264 5.836624 2.490709 4.301469 5.388686 14 H 4.130703 4.364258 5.840970 5.317233 3.725164 15 S 5.330931 2.401099 6.128963 4.385646 1.822502 16 O 4.905323 2.897135 6.201459 4.965120 2.626358 17 O 5.403254 3.575224 6.213366 4.684048 2.665494 18 H 4.106484 4.051772 5.890779 5.443603 3.860453 19 H 4.799319 1.773614 4.698470 2.412324 1.107310 11 12 13 14 15 11 C 0.000000 12 H 2.651019 0.000000 13 H 4.634599 2.477114 0.000000 14 H 1.111991 2.781868 4.882866 0.000000 15 S 2.674947 5.041915 6.378900 3.033846 0.000000 16 O 1.427096 4.053484 5.859961 2.057556 1.690051 17 O 3.072339 5.108133 6.382695 2.921244 1.463050 18 H 1.111187 2.629864 4.826673 1.815279 3.548905 19 H 4.038900 5.509702 5.865300 4.575602 2.419734 16 17 18 19 16 O 0.000000 17 O 2.582953 0.000000 18 H 1.985456 4.114847 0.000000 19 H 3.614378 2.913511 4.924278 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 -2.944776 -0.862988 0.139395 2 6 0 -1.707834 -1.443246 -0.134221 3 6 0 -0.553030 -0.648302 -0.268862 4 6 0 -0.656335 0.744501 -0.116994 5 6 0 -1.909532 1.320100 0.158844 6 6 0 -3.047823 0.525731 0.283593 7 1 0 0.820553 -1.446621 -1.696908 8 1 0 -3.829845 -1.488615 0.242896 9 1 0 -1.632993 -2.524125 -0.241871 10 6 0 0.733038 -1.324755 -0.596992 11 6 0 0.516710 1.685733 -0.190359 12 1 0 -1.992569 2.399963 0.280062 13 1 0 -4.012619 0.982518 0.495333 14 1 0 0.724400 2.124424 0.810110 15 16 0 2.193913 -0.392173 -0.033388 16 8 0 1.729596 1.104177 -0.667122 17 8 0 2.160803 -0.342974 1.428459 18 1 0 0.343207 2.502013 -0.924063 19 1 0 0.771557 -2.345060 -0.168473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1291073 0.7427455 0.6210389 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 343.3453293024 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001779 -0.000601 -0.000033 Ang= 0.22 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) = -0.779870383162E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9977 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 0.000029474 0.000011246 -0.000020768 2 6 -0.000030922 -0.000025128 0.000043968 3 6 0.000086312 0.000125595 0.000055609 4 6 0.000045705 0.000271343 -0.000254396 5 6 -0.000042120 -0.000116689 -0.000051222 6 6 -0.000007225 0.000028668 0.000063315 7 1 0.000005846 -0.000144805 -0.000131645 8 1 0.000004436 0.000006694 0.000003551 9 1 0.000021771 0.000029075 0.000063407 10 6 -0.000083118 -0.000180426 0.000138091 11 6 0.000130511 -0.000119599 0.000165763 12 1 -0.000000870 -0.000007510 0.000010687 13 1 -0.000001585 -0.000013039 -0.000028873 14 1 0.000006282 0.000082559 0.000029348 15 16 0.000028175 0.001066643 0.000255201 16 8 -0.000131547 -0.000721313 0.000031926 17 8 -0.000009437 -0.000306962 -0.000273329 18 1 -0.000055622 0.000018304 -0.000069363 19 1 0.000003933 -0.000004657 -0.000031270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066643 RMS 0.000200225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591738 RMS 0.000093129 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.25D-05 DEPred=-1.03D-05 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 1.2404D+00 1.9394D-01 Trust test= 2.18D+00 RLast= 6.46D-02 DXMaxT set to 7.38D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00403 0.01296 0.01617 0.01790 Eigenvalues --- 0.01997 0.02095 0.02119 0.02121 0.02135 Eigenvalues --- 0.02524 0.04377 0.05820 0.06389 0.06694 Eigenvalues --- 0.07080 0.10165 0.10969 0.12038 0.12285 Eigenvalues --- 0.14713 0.15999 0.16002 0.16003 0.16025 Eigenvalues --- 0.19535 0.21466 0.22001 0.22575 0.22786 Eigenvalues --- 0.23995 0.24653 0.32224 0.32296 0.32621 Eigenvalues --- 0.33049 0.33207 0.34229 0.34867 0.34936 Eigenvalues --- 0.34999 0.35045 0.37367 0.40670 0.41601 Eigenvalues --- 0.43714 0.45230 0.45838 0.46392 0.59624 Eigenvalues --- 0.91469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.68105463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76482 -0.62049 -0.03007 -0.18395 0.06968 Iteration 1 RMS(Cart)= 0.01523142 RMS(Int)= 0.00013064 Iteration 2 RMS(Cart)= 0.00015896 RMS(Int)= 0.00002617 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00003 0.00058 -0.00031 0.00027 2.63344 R2 2.64558 -0.00001 0.00036 -0.00046 -0.00010 2.64549 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00026 -0.00029 -0.00003 2.66149 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65480 0.00009 0.00077 -0.00025 0.00051 2.65531 R7 2.81514 0.00018 0.00199 -0.00009 0.00186 2.81700 R8 2.65767 -0.00006 0.00001 -0.00046 -0.00045 2.65722 R9 2.84549 -0.00014 -0.00082 -0.00045 -0.00124 2.84425 R10 2.63364 -0.00001 0.00041 -0.00035 0.00007 2.63370 R11 2.05945 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R13 2.09779 -0.00016 -0.00050 -0.00015 -0.00064 2.09715 R14 3.44403 0.00013 -0.00029 -0.00004 -0.00036 3.44367 R15 2.09251 0.00001 0.00057 0.00015 0.00072 2.09323 R16 2.10136 -0.00002 -0.00015 0.00012 -0.00003 2.10133 R17 2.69682 0.00006 -0.00150 0.00032 -0.00115 2.69567 R18 2.09984 -0.00003 -0.00051 0.00022 -0.00029 2.09955 R19 3.19373 -0.00059 -0.00098 -0.00100 -0.00196 3.19177 R20 2.76476 0.00034 0.00053 0.00038 0.00091 2.76568 A1 2.09283 0.00000 0.00000 -0.00005 -0.00005 2.09278 A2 2.09554 0.00001 0.00007 -0.00004 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00009 0.00002 2.09483 A4 2.10783 -0.00002 0.00005 0.00019 0.00022 2.10805 A5 2.08729 0.00000 -0.00002 -0.00022 -0.00023 2.08706 A6 2.08806 0.00001 -0.00003 0.00003 0.00001 2.08807 A7 2.08168 0.00000 -0.00024 -0.00021 -0.00043 2.08126 A8 2.06305 -0.00003 -0.00071 -0.00137 -0.00201 2.06104 A9 2.13824 0.00003 0.00093 0.00161 0.00244 2.14069 A10 2.08575 -0.00001 0.00025 -0.00001 0.00023 2.08597 A11 2.16177 -0.00013 -0.00157 -0.00006 -0.00165 2.16012 A12 2.03522 0.00015 0.00148 0.00005 0.00155 2.03677 A13 2.10839 0.00002 -0.00007 0.00019 0.00011 2.10851 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08887 A15 2.08586 -0.00001 0.00007 -0.00014 -0.00006 2.08580 A16 2.08985 0.00001 0.00002 -0.00010 -0.00008 2.08978 A17 2.09631 -0.00001 -0.00012 0.00015 0.00002 2.09633 A18 2.09702 0.00000 0.00010 -0.00005 0.00005 2.09707 A19 1.91362 -0.00003 -0.00157 0.00052 -0.00104 1.91258 A20 1.97309 -0.00004 0.00379 0.00158 0.00522 1.97831 A21 1.94249 0.00005 -0.00130 -0.00107 -0.00232 1.94017 A22 1.87485 0.00002 0.00113 -0.00027 0.00090 1.87575 A23 1.85412 -0.00003 -0.00122 -0.00009 -0.00133 1.85279 A24 1.90069 0.00003 -0.00104 -0.00075 -0.00173 1.89895 A25 1.92652 0.00005 -0.00058 0.00076 0.00019 1.92671 A26 2.00827 0.00005 -0.00010 -0.00131 -0.00140 2.00687 A27 1.94950 0.00003 0.00094 0.00026 0.00118 1.95069 A28 1.87822 -0.00007 0.00137 0.00041 0.00176 1.87998 A29 1.91073 -0.00007 -0.00137 -0.00045 -0.00182 1.90891 A30 1.78388 0.00001 -0.00030 0.00031 0.00001 1.78389 A31 1.68794 -0.00003 0.00082 0.00140 0.00213 1.69007 A32 1.88395 -0.00016 -0.00027 -0.00116 -0.00143 1.88252 A33 1.91631 0.00015 -0.00205 0.00091 -0.00113 1.91518 A34 2.05899 0.00017 -0.00199 0.00031 -0.00168 2.05731 D1 -0.00021 0.00000 -0.00075 -0.00003 -0.00078 -0.00099 D2 3.13784 0.00003 0.00014 0.00020 0.00034 3.13818 D3 -3.13973 0.00000 0.00010 -0.00041 -0.00032 -3.14005 D4 -0.00168 0.00002 0.00099 -0.00018 0.00081 -0.00088 D5 -0.00545 0.00001 0.00127 0.00067 0.00194 -0.00351 D6 3.13945 0.00001 0.00084 0.00074 0.00158 3.14103 D7 3.13407 0.00001 0.00042 0.00105 0.00148 3.13554 D8 -0.00421 0.00002 -0.00001 0.00113 0.00112 -0.00309 D9 0.00602 -0.00002 -0.00094 -0.00147 -0.00241 0.00361 D10 -3.11393 0.00000 0.00011 -0.00291 -0.00280 -3.11672 D11 -3.13203 -0.00005 -0.00183 -0.00170 -0.00353 -3.13556 D12 0.03121 -0.00003 -0.00078 -0.00314 -0.00392 0.02729 D13 -0.00612 0.00003 0.00209 0.00231 0.00440 -0.00172 D14 3.10192 0.00005 0.00797 0.00153 0.00950 3.11142 D15 3.11285 0.00000 0.00097 0.00378 0.00474 3.11759 D16 -0.06229 0.00003 0.00685 0.00300 0.00985 -0.05245 D17 1.49667 -0.00006 -0.02116 -0.00958 -0.03072 1.46594 D18 -2.69519 -0.00009 -0.01834 -0.00852 -0.02687 -2.72207 D19 -0.54954 -0.00004 -0.01788 -0.00915 -0.02706 -0.57660 D20 -1.62253 -0.00004 -0.02006 -0.01105 -0.03108 -1.65362 D21 0.46880 -0.00006 -0.01723 -0.00999 -0.02724 0.44156 D22 2.61445 -0.00001 -0.01678 -0.01062 -0.02742 2.58703 D23 0.00052 -0.00002 -0.00159 -0.00171 -0.00329 -0.00277 D24 3.13853 0.00000 0.00011 -0.00121 -0.00109 3.13744 D25 -3.10992 -0.00003 -0.00699 -0.00098 -0.00798 -3.11790 D26 0.02810 -0.00002 -0.00529 -0.00048 -0.00578 0.02232 D27 -1.93958 -0.00007 0.00845 0.00498 0.01342 -1.92617 D28 0.18997 -0.00010 0.00974 0.00515 0.01488 0.20485 D29 2.21343 -0.00003 0.00996 0.00485 0.01480 2.22823 D30 1.16935 -0.00005 0.01416 0.00422 0.01837 1.18772 D31 -2.98428 -0.00008 0.01544 0.00439 0.01982 -2.96445 D32 -0.96081 -0.00001 0.01567 0.00409 0.01975 -0.94107 D33 0.00532 0.00000 -0.00010 0.00021 0.00010 0.00542 D34 -3.13959 0.00000 0.00033 0.00013 0.00046 -3.13913 D35 -3.13271 -0.00001 -0.00180 -0.00030 -0.00210 -3.13480 D36 0.00557 -0.00002 -0.00137 -0.00037 -0.00174 0.00383 D37 -0.85109 0.00006 0.01200 0.00855 0.02058 -0.83051 D38 1.12747 0.00016 0.01004 0.00979 0.01983 1.14730 D39 1.26234 0.00001 0.01315 0.01000 0.02316 1.28551 D40 -3.04228 0.00012 0.01119 0.01124 0.02241 -3.01987 D41 -3.01977 0.00000 0.01179 0.00938 0.02121 -2.99856 D42 -1.04121 0.00010 0.00983 0.01063 0.02046 -1.02075 D43 -0.80171 -0.00004 -0.01337 -0.00569 -0.01909 -0.82081 D44 1.35369 -0.00001 -0.01314 -0.00530 -0.01845 1.33524 D45 -2.91795 -0.00011 -0.01427 -0.00551 -0.01980 -2.93775 D46 1.06596 0.00002 0.00216 -0.00060 0.00151 1.06746 D47 -0.88603 0.00017 0.00265 -0.00019 0.00245 -0.88358 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.064643 0.001800 NO RMS Displacement 0.015227 0.001200 NO Predicted change in Energy=-1.021526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880530 -1.025896 0.173956 2 6 0 1.619049 -1.394124 0.637714 3 6 0 0.531371 -0.503489 0.552189 4 6 0 0.727961 0.767963 -0.012747 5 6 0 2.004283 1.128769 -0.479703 6 6 0 3.075651 0.242352 -0.385765 7 1 0 -0.817004 -0.758818 2.189066 8 1 0 3.712920 -1.724196 0.244508 9 1 0 1.472575 -2.382997 1.069145 10 6 0 -0.783705 -0.947396 1.095951 11 6 0 -0.368578 1.783855 -0.188611 12 1 0 2.158909 2.112734 -0.921880 13 1 0 4.059504 0.533552 -0.748494 14 1 0 -0.607889 1.912944 -1.266830 15 16 0 -2.203240 -0.083360 0.348169 16 8 0 -1.584823 1.481699 0.492801 17 8 0 -2.265542 -0.461461 -1.064307 18 1 0 -0.092751 2.767559 0.248018 19 1 0 -0.921871 -2.038857 0.967104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393556 0.000000 3 C 2.436086 1.408399 0.000000 4 C 2.808264 2.427294 1.405130 0.000000 5 C 2.416125 2.786039 2.428690 1.406139 0.000000 6 C 1.399933 2.418108 2.812364 2.434555 1.393696 7 H 4.219450 2.957137 2.136042 3.092888 4.317982 8 H 1.088794 2.155888 3.421556 3.897052 3.403429 9 H 2.150680 1.088788 2.164639 3.413722 3.874810 10 C 3.779266 2.486518 1.490690 2.541024 3.816546 11 C 4.310784 3.838361 2.567223 1.505111 2.478778 12 H 3.401852 3.875801 3.415609 2.163919 1.089779 13 H 2.161659 3.404897 3.900635 3.419862 2.156494 14 H 4.783483 4.418510 3.232010 2.160601 2.838651 15 S 5.173339 4.051152 2.774208 3.073588 4.456217 16 O 5.131186 4.307685 2.902202 2.472643 3.735238 17 O 5.322964 4.342440 3.230720 3.402693 4.593692 18 H 4.820393 4.516827 3.343920 2.177142 2.759123 19 H 4.014154 2.642056 2.154397 3.400044 4.548570 6 7 8 9 10 6 C 0.000000 7 H 4.773348 0.000000 8 H 2.161172 5.023293 0.000000 9 H 3.402804 3.022309 2.476528 0.000000 10 C 4.301814 1.109762 4.641983 2.674410 0.000000 11 C 3.778599 3.509931 5.399317 4.725934 3.046664 12 H 2.150852 5.174926 4.300865 4.964558 4.700534 13 H 1.088273 5.837791 2.490702 4.301427 5.389977 14 H 4.139519 4.373243 5.846564 5.314153 3.714188 15 S 5.339609 2.401415 6.140360 4.395424 1.822311 16 O 4.901823 2.913207 6.197216 4.961425 2.627943 17 O 5.429928 3.573670 6.248960 4.713538 2.664336 18 H 4.100868 4.089932 5.887189 5.445432 3.872635 19 H 4.797328 1.772763 4.701324 2.421202 1.107691 11 12 13 14 15 11 C 0.000000 12 H 2.652176 0.000000 13 H 4.635152 2.477123 0.000000 14 H 1.111976 2.795367 4.894481 0.000000 15 S 2.672191 5.046206 6.387895 3.023011 0.000000 16 O 1.426489 4.051550 5.856468 2.058318 1.689014 17 O 3.067044 5.120795 6.410616 2.902866 1.463533 18 H 1.111036 2.620578 4.819237 1.813973 3.548511 19 H 4.031741 5.504106 5.862992 4.550360 2.418462 16 17 18 19 16 O 0.000000 17 O 2.581440 0.000000 18 H 1.984851 4.107285 0.000000 19 H 3.613694 2.901769 4.930128 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 -2.951171 -0.860946 0.134169 2 6 0 -1.713215 -1.443325 -0.130967 3 6 0 -0.555977 -0.650605 -0.257389 4 6 0 -0.658754 0.742853 -0.108724 5 6 0 -1.912219 1.320229 0.160885 6 6 0 -3.052611 0.527785 0.278898 7 1 0 0.811774 -1.485888 -1.669563 8 1 0 -3.838083 -1.485026 0.231041 9 1 0 -1.639904 -2.524221 -0.239358 10 6 0 0.731146 -1.332986 -0.573347 11 6 0 0.515479 1.681242 -0.185947 12 1 0 -1.994377 2.400298 0.280548 13 1 0 -4.017802 0.986120 0.485471 14 1 0 0.734043 2.111646 0.815787 15 16 0 2.197648 -0.390111 -0.043087 16 8 0 1.720285 1.099334 -0.680617 17 8 0 2.186819 -0.328046 1.419089 18 1 0 0.337738 2.504865 -0.910138 19 1 0 0.771345 -2.341792 -0.117635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1380443 0.7401588 0.6188539 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 343.2635312678 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002139 -0.001023 -0.000199 Ang= 0.27 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) = -0.779993852419E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9977 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 -0.000065989 0.000002239 -0.000058196 2 6 0.000044629 0.000000846 0.000033903 3 6 -0.000319939 0.000112969 0.000017061 4 6 0.000029094 -0.000225010 0.000306779 5 6 0.000055064 -0.000015073 0.000044245 6 6 -0.000005868 -0.000057154 0.000000345 7 1 -0.000062585 -0.000007065 -0.000017738 8 1 -0.000005334 0.000008541 0.000017921 9 1 0.000013760 0.000001468 0.000018038 10 6 0.000422498 -0.000235328 -0.000021126 11 6 0.000207563 0.000266523 -0.000406111 12 1 -0.000004683 0.000007498 -0.000034193 13 1 -0.000007704 -0.000007033 -0.000021702 14 1 -0.000050728 0.000065414 -0.000073397 15 16 0.000060918 0.000634113 0.000048202 16 8 -0.000363214 -0.000425332 0.000243852 17 8 -0.000002516 -0.000232923 -0.000056517 18 1 0.000012839 0.000073018 0.000048113 19 1 0.000042194 0.000032290 -0.000089480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634113 RMS 0.000171146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370296 RMS 0.000083733 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.23D-05 DEPred=-1.02D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.2404D+00 3.1341D-01 Trust test= 1.21D+00 RLast= 1.04D-01 DXMaxT set to 7.38D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00336 0.01339 0.01614 0.01786 Eigenvalues --- 0.01989 0.02089 0.02118 0.02121 0.02138 Eigenvalues --- 0.02585 0.04410 0.05799 0.06247 0.06766 Eigenvalues --- 0.07134 0.10238 0.11000 0.12012 0.12285 Eigenvalues --- 0.14484 0.15998 0.16001 0.16004 0.16028 Eigenvalues --- 0.19534 0.21751 0.22001 0.22598 0.22860 Eigenvalues --- 0.24302 0.24647 0.32123 0.32363 0.32722 Eigenvalues --- 0.32971 0.33207 0.34340 0.34874 0.34934 Eigenvalues --- 0.34999 0.35043 0.37846 0.41511 0.41690 Eigenvalues --- 0.44578 0.45839 0.46080 0.46406 0.63371 Eigenvalues --- 0.91262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.35400334D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56098 -0.77971 0.22642 0.00034 -0.00803 Iteration 1 RMS(Cart)= 0.01044436 RMS(Int)= 0.00006730 Iteration 2 RMS(Cart)= 0.00007909 RMS(Int)= 0.00002249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63344 -0.00008 -0.00007 0.00027 0.00021 2.63365 R2 2.64549 -0.00006 -0.00019 0.00025 0.00007 2.64556 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66149 0.00001 -0.00019 0.00060 0.00040 2.66189 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65531 -0.00006 0.00006 0.00010 0.00014 2.65545 R7 2.81700 -0.00035 0.00050 -0.00026 0.00023 2.81723 R8 2.65722 0.00005 -0.00029 0.00043 0.00014 2.65736 R9 2.84425 0.00023 -0.00047 0.00051 0.00004 2.84428 R10 2.63370 0.00000 -0.00012 0.00037 0.00025 2.63395 R11 2.05938 0.00002 -0.00003 0.00013 0.00010 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09715 -0.00002 -0.00019 0.00003 -0.00016 2.09699 R14 3.44367 0.00012 -0.00028 0.00037 0.00009 3.44376 R15 2.09323 -0.00003 0.00032 0.00013 0.00045 2.09368 R16 2.10133 0.00009 -0.00004 0.00014 0.00010 2.10143 R17 2.69567 0.00037 -0.00032 0.00044 0.00013 2.69581 R18 2.09955 0.00009 -0.00006 0.00006 0.00000 2.09955 R19 3.19177 -0.00025 -0.00054 -0.00043 -0.00095 3.19083 R20 2.76568 0.00011 0.00038 0.00017 0.00055 2.76623 A1 2.09278 0.00000 -0.00001 -0.00006 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00003 0.00001 -0.00002 2.09555 A3 2.09483 0.00000 0.00004 0.00005 0.00009 2.09492 A4 2.10805 0.00001 0.00012 0.00016 0.00027 2.10832 A5 2.08706 -0.00002 -0.00012 -0.00017 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00019 -0.00013 -0.00031 2.08095 A8 2.06104 -0.00014 -0.00104 -0.00082 -0.00179 2.05924 A9 2.14069 0.00011 0.00124 0.00095 0.00211 2.14280 A10 2.08597 -0.00005 0.00007 -0.00003 0.00006 2.08603 A11 2.16012 0.00008 -0.00056 0.00014 -0.00049 2.15963 A12 2.03677 -0.00003 0.00051 -0.00013 0.00044 2.03721 A13 2.10851 0.00002 0.00006 0.00015 0.00020 2.10870 A14 2.08887 -0.00001 0.00000 -0.00009 -0.00009 2.08879 A15 2.08580 -0.00001 -0.00006 -0.00006 -0.00011 2.08569 A16 2.08978 0.00000 -0.00006 -0.00008 -0.00014 2.08964 A17 2.09633 0.00000 0.00007 0.00005 0.00012 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 1.91258 0.00004 -0.00032 0.00043 0.00014 1.91272 A20 1.97831 -0.00006 0.00234 0.00088 0.00313 1.98144 A21 1.94017 0.00000 -0.00111 -0.00078 -0.00187 1.93831 A22 1.87575 -0.00004 0.00022 -0.00037 -0.00014 1.87561 A23 1.85279 0.00002 -0.00044 0.00029 -0.00016 1.85263 A24 1.89895 0.00004 -0.00083 -0.00046 -0.00125 1.89770 A25 1.92671 0.00011 0.00018 0.00072 0.00091 1.92762 A26 2.00687 -0.00023 -0.00075 -0.00134 -0.00216 2.00471 A27 1.95069 0.00005 0.00044 0.00025 0.00072 1.95140 A28 1.87998 0.00003 0.00064 0.00065 0.00131 1.88129 A29 1.90891 -0.00004 -0.00062 0.00004 -0.00058 1.90833 A30 1.78389 0.00007 0.00009 -0.00037 -0.00026 1.78364 A31 1.69007 0.00010 0.00132 0.00126 0.00249 1.69256 A32 1.88252 -0.00017 -0.00065 -0.00097 -0.00162 1.88090 A33 1.91518 0.00012 -0.00068 0.00056 -0.00010 1.91508 A34 2.05731 0.00000 -0.00075 -0.00045 -0.00124 2.05607 D1 -0.00099 0.00002 -0.00032 0.00079 0.00047 -0.00052 D2 3.13818 0.00001 0.00012 0.00008 0.00021 3.13839 D3 -3.14005 0.00001 -0.00026 0.00068 0.00042 -3.13963 D4 -0.00088 0.00000 0.00019 -0.00003 0.00016 -0.00072 D5 -0.00351 0.00001 0.00071 0.00045 0.00116 -0.00236 D6 3.14103 0.00001 0.00054 0.00039 0.00093 -3.14122 D7 3.13554 0.00002 0.00065 0.00056 0.00121 3.13675 D8 -0.00309 0.00002 0.00048 0.00050 0.00097 -0.00212 D9 0.00361 -0.00003 -0.00091 -0.00126 -0.00217 0.00144 D10 -3.11672 -0.00003 -0.00128 -0.00144 -0.00272 -3.11945 D11 -3.13556 -0.00001 -0.00136 -0.00055 -0.00191 -3.13747 D12 0.02729 -0.00002 -0.00173 -0.00074 -0.00246 0.02483 D13 -0.00172 0.00001 0.00175 0.00049 0.00223 0.00051 D14 3.11142 -0.00004 0.00312 -0.00030 0.00280 3.11423 D15 3.11759 0.00001 0.00210 0.00067 0.00277 3.12036 D16 -0.05245 -0.00004 0.00347 -0.00013 0.00334 -0.04911 D17 1.46594 0.00002 -0.01327 -0.00643 -0.01970 1.44624 D18 -2.72207 -0.00004 -0.01167 -0.00602 -0.01771 -2.73978 D19 -0.57660 -0.00003 -0.01188 -0.00658 -0.01848 -0.59507 D20 -1.65362 0.00002 -0.01364 -0.00661 -0.02025 -1.67386 D21 0.44156 -0.00004 -0.01203 -0.00620 -0.01825 0.42331 D22 2.58703 -0.00003 -0.01224 -0.00676 -0.01902 2.56801 D23 -0.00277 0.00001 -0.00138 0.00074 -0.00064 -0.00342 D24 3.13744 -0.00003 -0.00041 -0.00068 -0.00109 3.13635 D25 -3.11790 0.00006 -0.00264 0.00147 -0.00116 -3.11905 D26 0.02232 0.00002 -0.00167 0.00006 -0.00161 0.02071 D27 -1.92617 0.00004 0.00706 0.00580 0.01288 -1.91329 D28 0.20485 0.00000 0.00750 0.00625 0.01375 0.21860 D29 2.22823 -0.00002 0.00743 0.00506 0.01248 2.24072 D30 1.18772 -0.00001 0.00839 0.00503 0.01343 1.20114 D31 -2.96445 -0.00005 0.00883 0.00548 0.01430 -2.95016 D32 -0.94107 -0.00008 0.00875 0.00429 0.01303 -0.92804 D33 0.00542 -0.00002 0.00014 -0.00121 -0.00107 0.00434 D34 -3.13913 -0.00003 0.00031 -0.00115 -0.00084 -3.13997 D35 -3.13480 0.00002 -0.00082 0.00020 -0.00062 -3.13542 D36 0.00383 0.00002 -0.00065 0.00026 -0.00039 0.00345 D37 -0.83051 -0.00001 0.00970 0.00575 0.01547 -0.81504 D38 1.14730 0.00012 0.00932 0.00660 0.01592 1.16322 D39 1.28551 -0.00002 0.01093 0.00659 0.01752 1.30303 D40 -3.01987 0.00011 0.01055 0.00744 0.01797 -3.00190 D41 -2.99856 0.00001 0.01012 0.00650 0.01663 -2.98193 D42 -1.02075 0.00013 0.00973 0.00735 0.01708 -1.00367 D43 -0.82081 0.00002 -0.00840 -0.00553 -0.01392 -0.83473 D44 1.33524 0.00003 -0.00820 -0.00501 -0.01321 1.32202 D45 -2.93775 0.00003 -0.00860 -0.00488 -0.01347 -2.95122 D46 1.06746 0.00003 0.00004 0.00013 0.00013 1.06759 D47 -0.88358 0.00014 0.00036 0.00050 0.00085 -0.88273 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.045404 0.001800 NO RMS Displacement 0.010443 0.001200 NO Predicted change in Energy=-3.067092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883029 -1.023689 0.179435 2 6 0 1.620767 -1.392187 0.641187 3 6 0 0.531785 -0.503324 0.550471 4 6 0 0.728819 0.767732 -0.015380 5 6 0 2.005867 1.128780 -0.480379 6 6 0 3.077966 0.243406 -0.383042 7 1 0 -0.813828 -0.781393 2.186103 8 1 0 3.716043 -1.720885 0.253775 9 1 0 1.474724 -2.380155 1.074925 10 6 0 -0.783787 -0.951396 1.089937 11 6 0 -0.368231 1.782735 -0.193324 12 1 0 2.160465 2.112080 -0.924168 13 1 0 4.062103 0.534661 -0.745039 14 1 0 -0.616284 1.901739 -1.270781 15 16 0 -2.205557 -0.074644 0.361334 16 8 0 -1.577958 1.486548 0.502310 17 8 0 -2.285209 -0.449416 -1.051460 18 1 0 -0.089211 2.770782 0.231300 19 1 0 -0.924152 -2.040539 0.943077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393668 0.000000 3 C 2.436554 1.408612 0.000000 4 C 2.808516 2.427323 1.405202 0.000000 5 C 2.416173 2.785944 2.428855 1.406212 0.000000 6 C 1.399968 2.418188 2.812844 2.434868 1.393828 7 H 4.213334 2.947387 2.136186 3.102591 4.325456 8 H 1.088816 2.155995 3.421985 3.897327 3.403568 9 H 2.150634 1.088825 2.164874 3.413844 3.874753 10 C 3.778860 2.485469 1.490813 2.542657 3.817748 11 C 4.311109 3.838313 2.566968 1.505130 2.479193 12 H 3.401923 3.875757 3.415772 2.163973 1.089829 13 H 2.161786 3.405067 3.901141 3.420161 2.156647 14 H 4.786068 4.417008 3.227902 2.161321 2.845677 15 S 5.179525 4.056475 2.777153 3.076048 4.460134 16 O 5.128932 4.305606 2.900505 2.471017 3.733294 17 O 5.343742 4.360106 3.241071 3.411639 4.607621 18 H 4.820261 4.519109 3.347728 2.177668 2.755361 19 H 4.013946 2.643504 2.153351 3.396666 4.544868 6 7 8 9 10 6 C 0.000000 7 H 4.774597 0.000000 8 H 2.161277 5.013609 0.000000 9 H 3.402811 3.004701 2.476376 0.000000 10 C 4.302366 1.109677 4.641094 2.672537 0.000000 11 C 3.779127 3.526327 5.399680 4.725949 3.048757 12 H 2.150945 5.185788 4.301045 4.964553 4.702141 13 H 1.088300 5.839374 2.490958 4.301505 5.390561 14 H 4.145555 4.380442 5.849507 5.311240 3.706943 15 S 5.345171 2.401288 6.147115 4.401030 1.822357 16 O 4.899682 2.926193 6.194824 4.959652 2.630510 17 O 5.448892 3.571692 6.271786 4.731423 2.663050 18 H 4.098300 4.118770 5.886896 5.448830 3.882564 19 H 4.794991 1.772776 4.701992 2.426382 1.107927 11 12 13 14 15 11 C 0.000000 12 H 2.652717 0.000000 13 H 4.635723 2.477208 0.000000 14 H 1.112028 2.806193 4.902306 0.000000 15 S 2.670818 5.049398 6.393658 3.015904 0.000000 16 O 1.426560 4.049931 5.854251 2.059382 1.688512 17 O 3.064915 5.132396 6.430448 2.891598 1.463826 18 H 1.111033 2.613435 4.815276 1.813641 3.548559 19 H 4.027143 5.499610 5.860386 4.531833 2.417678 16 17 18 19 16 O 0.000000 17 O 2.581156 0.000000 18 H 1.984709 4.103359 0.000000 19 H 3.614150 2.891769 4.934832 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 -2.955047 -0.860197 0.131371 2 6 0 -1.716368 -1.443436 -0.129045 3 6 0 -0.557652 -0.651720 -0.250505 4 6 0 -0.660479 0.742057 -0.104211 5 6 0 -1.914624 1.320295 0.160732 6 6 0 -3.056029 0.528639 0.275757 7 1 0 0.806496 -1.511887 -1.651399 8 1 0 -3.842753 -1.483718 0.224757 9 1 0 -1.643700 -2.524421 -0.237346 10 6 0 0.729516 -1.338082 -0.558124 11 6 0 0.514621 1.679502 -0.180063 12 1 0 -1.996512 2.400530 0.279542 13 1 0 -4.021496 0.987725 0.479498 14 1 0 0.740149 2.101673 0.823687 15 16 0 2.199753 -0.388539 -0.050428 16 8 0 1.714149 1.097749 -0.687774 17 8 0 2.204930 -0.321102 1.411835 18 1 0 0.334867 2.509531 -0.896397 19 1 0 0.770637 -2.338335 -0.083459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1433407 0.7385034 0.6172950 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 343.1917622391 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001031 -0.000694 -0.000158 Ang= 0.14 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) = -0.780044662800E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 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 -0.000185664 0.000040458 -0.000024780 2 6 0.000111127 0.000090460 -0.000057511 3 6 -0.000198699 0.000116009 -0.000016053 4 6 0.000055474 -0.000291182 0.000324810 5 6 0.000069971 -0.000104022 0.000034815 6 6 -0.000133634 -0.000019726 0.000024469 7 1 -0.000048079 0.000025402 -0.000002014 8 1 -0.000021412 0.000021739 0.000011813 9 1 0.000002925 0.000021012 -0.000001649 10 6 0.000414121 -0.000180873 -0.000028555 11 6 0.000204913 0.000250598 -0.000395917 12 1 -0.000008033 -0.000011467 -0.000002010 13 1 -0.000029899 -0.000010161 -0.000001352 14 1 -0.000031107 0.000010495 -0.000031086 15 16 0.000029403 0.000409538 -0.000041602 16 8 -0.000308791 -0.000311208 0.000183984 17 8 0.000012831 -0.000137311 0.000046395 18 1 0.000043234 0.000049687 0.000053112 19 1 0.000021319 0.000030552 -0.000076868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414121 RMS 0.000148039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336983 RMS 0.000078850 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.08D-06 DEPred=-3.07D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 1.2404D+00 2.2380D-01 Trust test= 1.66D+00 RLast= 7.46D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00276 0.01426 0.01613 0.01756 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02525 0.04379 0.05475 0.05978 0.06765 Eigenvalues --- 0.07153 0.10276 0.10954 0.11868 0.12150 Eigenvalues --- 0.14051 0.15993 0.16001 0.16004 0.16023 Eigenvalues --- 0.19538 0.21620 0.22001 0.22576 0.22901 Eigenvalues --- 0.24391 0.24714 0.31769 0.32324 0.32841 Eigenvalues --- 0.32854 0.33221 0.34356 0.34871 0.34931 Eigenvalues --- 0.35000 0.35033 0.37779 0.40013 0.41544 Eigenvalues --- 0.43627 0.45023 0.45855 0.46538 0.66875 Eigenvalues --- 0.91627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.13001458D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11128 -0.78424 -0.94555 0.55971 0.05879 Iteration 1 RMS(Cart)= 0.00955209 RMS(Int)= 0.00005637 Iteration 2 RMS(Cart)= 0.00006858 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00024 -0.00025 -0.00017 -0.00042 2.63323 R2 2.64556 -0.00015 -0.00028 0.00004 -0.00024 2.64532 R3 2.05756 -0.00003 -0.00005 0.00000 -0.00005 2.05752 R4 2.66189 -0.00011 0.00001 0.00027 0.00028 2.66217 R5 2.05758 -0.00002 -0.00001 0.00002 0.00001 2.05759 R6 2.65545 -0.00020 -0.00036 -0.00011 -0.00047 2.65497 R7 2.81723 -0.00034 -0.00060 0.00005 -0.00055 2.81667 R8 2.65736 -0.00008 -0.00007 0.00003 -0.00004 2.65731 R9 2.84428 0.00012 0.00017 -0.00008 0.00009 2.84437 R10 2.63395 -0.00018 -0.00013 -0.00022 -0.00035 2.63360 R11 2.05948 -0.00001 0.00010 -0.00006 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09699 0.00000 0.00002 -0.00012 -0.00011 2.09688 R14 3.44376 0.00009 0.00006 0.00069 0.00075 3.44451 R15 2.09368 -0.00002 0.00039 0.00002 0.00041 2.09409 R16 2.10143 0.00004 0.00011 -0.00018 -0.00007 2.10136 R17 2.69581 0.00031 0.00066 0.00028 0.00093 2.69674 R18 2.09955 0.00008 0.00023 -0.00007 0.00016 2.09971 R19 3.19083 -0.00017 -0.00072 -0.00088 -0.00160 3.18923 R20 2.76623 -0.00001 0.00054 -0.00015 0.00039 2.76662 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00011 0.00007 -0.00005 2.09550 A3 2.09492 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00033 0.00000 0.00033 2.10865 A5 2.08677 0.00000 -0.00035 0.00009 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08095 0.00000 -0.00030 -0.00012 -0.00043 2.08053 A8 2.05924 -0.00010 -0.00218 0.00017 -0.00200 2.05724 A9 2.14280 0.00010 0.00251 -0.00005 0.00245 2.14524 A10 2.08603 -0.00002 0.00001 0.00009 0.00010 2.08613 A11 2.15963 0.00012 -0.00008 0.00036 0.00027 2.15990 A12 2.03721 -0.00009 0.00001 -0.00043 -0.00040 2.03681 A13 2.10870 0.00000 0.00023 -0.00002 0.00021 2.10892 A14 2.08879 -0.00001 -0.00005 -0.00010 -0.00014 2.08865 A15 2.08569 0.00000 -0.00019 0.00011 -0.00007 2.08562 A16 2.08964 0.00000 -0.00021 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00005 0.00005 0.00000 2.09709 A19 1.91272 0.00003 0.00075 0.00011 0.00088 1.91360 A20 1.98144 -0.00005 0.00279 -0.00032 0.00246 1.98390 A21 1.93831 0.00000 -0.00204 0.00019 -0.00185 1.93646 A22 1.87561 -0.00003 -0.00059 0.00004 -0.00056 1.87505 A23 1.85263 0.00003 0.00025 0.00025 0.00050 1.85313 A24 1.89770 0.00002 -0.00129 -0.00024 -0.00152 1.89619 A25 1.92762 0.00006 0.00134 -0.00008 0.00126 1.92888 A26 2.00471 -0.00020 -0.00293 0.00030 -0.00266 2.00205 A27 1.95140 0.00002 0.00067 -0.00038 0.00030 1.95170 A28 1.88129 0.00004 0.00114 -0.00018 0.00097 1.88226 A29 1.90833 0.00000 -0.00019 0.00035 0.00015 1.90847 A30 1.78364 0.00008 -0.00006 0.00003 -0.00003 1.78361 A31 1.69256 0.00007 0.00295 0.00040 0.00331 1.69588 A32 1.88090 -0.00014 -0.00198 -0.00064 -0.00262 1.87827 A33 1.91508 0.00009 0.00043 0.00067 0.00112 1.91620 A34 2.05607 -0.00002 -0.00108 0.00102 -0.00007 2.05600 D1 -0.00052 0.00001 0.00065 -0.00003 0.00062 0.00009 D2 3.13839 0.00000 0.00022 0.00012 0.00034 3.13873 D3 -3.13963 0.00000 0.00019 0.00009 0.00028 -3.13935 D4 -0.00072 -0.00001 -0.00024 0.00024 0.00000 -0.00071 D5 -0.00236 0.00000 0.00097 -0.00010 0.00087 -0.00149 D6 -3.14122 0.00000 0.00076 0.00011 0.00087 -3.14035 D7 3.13675 0.00001 0.00143 -0.00022 0.00121 3.13796 D8 -0.00212 0.00001 0.00122 -0.00001 0.00121 -0.00091 D9 0.00144 -0.00001 -0.00222 0.00021 -0.00201 -0.00057 D10 -3.11945 -0.00002 -0.00360 0.00022 -0.00337 -3.12282 D11 -3.13747 0.00000 -0.00179 0.00006 -0.00173 -3.13921 D12 0.02483 -0.00001 -0.00317 0.00007 -0.00310 0.02173 D13 0.00051 0.00000 0.00217 -0.00025 0.00191 0.00242 D14 3.11423 -0.00005 0.00035 0.00024 0.00060 3.11482 D15 3.12036 0.00001 0.00355 -0.00026 0.00329 3.12365 D16 -0.04911 -0.00004 0.00173 0.00024 0.00198 -0.04714 D17 1.44624 0.00003 -0.01825 0.00098 -0.01728 1.42896 D18 -2.73978 -0.00002 -0.01662 0.00089 -0.01573 -2.75551 D19 -0.59507 -0.00003 -0.01781 0.00049 -0.01733 -0.61240 D20 -1.67386 0.00003 -0.01963 0.00099 -0.01866 -1.69252 D21 0.42331 -0.00002 -0.01800 0.00090 -0.01711 0.40620 D22 2.56801 -0.00003 -0.01920 0.00050 -0.01871 2.54930 D23 -0.00342 0.00001 -0.00058 0.00013 -0.00046 -0.00387 D24 3.13635 -0.00002 -0.00128 0.00039 -0.00089 3.13546 D25 -3.11905 0.00005 0.00109 -0.00035 0.00076 -3.11829 D26 0.02071 0.00003 0.00040 -0.00008 0.00033 0.02104 D27 -1.91329 0.00005 0.01474 -0.00249 0.01226 -1.90103 D28 0.21860 0.00001 0.01515 -0.00258 0.01258 0.23118 D29 2.24072 -0.00001 0.01359 -0.00261 0.01097 2.25169 D30 1.20114 0.00000 0.01298 -0.00200 0.01099 1.21213 D31 -2.95016 -0.00004 0.01339 -0.00209 0.01131 -2.93885 D32 -0.92804 -0.00006 0.01183 -0.00212 0.00970 -0.91834 D33 0.00434 -0.00001 -0.00100 0.00005 -0.00095 0.00340 D34 -3.13997 -0.00001 -0.00080 -0.00016 -0.00095 -3.14093 D35 -3.13542 0.00002 -0.00031 -0.00022 -0.00052 -3.13594 D36 0.00345 0.00001 -0.00010 -0.00043 -0.00052 0.00292 D37 -0.81504 -0.00001 0.01627 -0.00023 0.01604 -0.79900 D38 1.16322 0.00008 0.01739 0.00048 0.01787 1.18109 D39 1.30303 -0.00002 0.01859 -0.00026 0.01831 1.32134 D40 -3.00190 0.00006 0.01970 0.00045 0.02014 -2.98175 D41 -2.98193 0.00001 0.01793 -0.00008 0.01786 -2.96407 D42 -1.00367 0.00009 0.01905 0.00064 0.01968 -0.98398 D43 -0.83473 0.00003 -0.01394 0.00312 -0.01080 -0.84553 D44 1.32202 0.00001 -0.01335 0.00308 -0.01026 1.31177 D45 -2.95122 0.00006 -0.01315 0.00341 -0.00973 -2.96095 D46 1.06759 0.00000 -0.00054 -0.00170 -0.00225 1.06534 D47 -0.88273 0.00010 0.00024 -0.00135 -0.00112 -0.88385 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.043842 0.001800 NO RMS Displacement 0.009553 0.001200 NO Predicted change in Energy=-2.096115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884676 -1.021683 0.183977 2 6 0 1.622111 -1.390058 0.644319 3 6 0 0.532157 -0.502561 0.549693 4 6 0 0.729771 0.767928 -0.016605 5 6 0 2.007331 1.128948 -0.480150 6 6 0 3.079639 0.244375 -0.380511 7 1 0 -0.811389 -0.802857 2.183541 8 1 0 3.718036 -1.718105 0.261277 9 1 0 1.476349 -2.377248 1.079933 10 6 0 -0.783361 -0.955065 1.084766 11 6 0 -0.367247 1.782366 -0.198337 12 1 0 2.161976 2.111745 -0.925086 13 1 0 4.063875 0.535470 -0.742267 14 1 0 -0.622208 1.892016 -1.275136 15 16 0 -2.207252 -0.066453 0.373895 16 8 0 -1.572050 1.491274 0.508911 17 8 0 -2.303831 -0.441741 -1.037920 18 1 0 -0.085601 2.774080 0.216103 19 1 0 -0.925634 -2.041598 0.919877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393444 0.000000 3 C 2.436716 1.408760 0.000000 4 C 2.808301 2.426931 1.404951 0.000000 5 C 2.415784 2.785357 2.428690 1.406189 0.000000 6 C 1.399843 2.417858 2.812980 2.434833 1.393643 7 H 4.207973 2.938695 2.136528 3.111781 4.332701 8 H 1.088792 2.155745 3.422069 3.897089 3.403224 9 H 2.150275 1.088830 2.164973 3.413489 3.874173 10 C 3.777612 2.483849 1.490520 2.543873 3.818381 11 C 4.310899 3.838214 2.566976 1.505177 2.478910 12 H 3.401571 3.875192 3.415535 2.163884 1.089850 13 H 2.161750 3.404775 3.901244 3.420069 2.156455 14 H 4.787159 4.415120 3.224370 2.162249 2.851096 15 S 5.184232 4.060675 2.779470 3.078114 4.463304 16 O 5.126689 4.303844 2.899090 2.469368 3.731151 17 O 5.361900 4.375186 3.250698 3.421860 4.622152 18 H 4.819896 4.521028 3.351012 2.177988 2.751653 19 H 4.012511 2.644134 2.151936 3.392758 4.540344 6 7 8 9 10 6 C 0.000000 7 H 4.776102 0.000000 8 H 2.161197 5.004844 0.000000 9 H 3.402403 2.988379 2.475849 0.000000 10 C 4.302146 1.109621 4.639282 2.670004 0.000000 11 C 3.778839 3.543159 5.399451 4.726014 3.051726 12 H 2.150753 5.196091 4.300759 4.963995 4.703173 13 H 1.088267 5.841205 2.491045 4.301120 5.390310 14 H 4.149547 4.388687 5.850748 5.308193 3.701484 15 S 5.349482 2.401154 6.152209 4.405358 1.822755 16 O 4.897350 2.940412 6.192451 4.958253 2.634049 17 O 5.466689 3.568696 6.291256 4.745656 2.661039 18 H 4.095619 4.146330 5.886376 5.451796 3.892039 19 H 4.791545 1.773239 4.701285 2.430598 1.108145 11 12 13 14 15 11 C 0.000000 12 H 2.652098 0.000000 13 H 4.635240 2.476951 0.000000 14 H 1.111991 2.814693 4.907499 0.000000 15 S 2.670431 5.051935 6.398060 3.011191 0.000000 16 O 1.427055 4.047750 5.851723 2.060490 1.687668 17 O 3.066253 5.145528 6.449034 2.886270 1.464032 18 H 1.111118 2.606262 4.811237 1.813774 3.548934 19 H 4.023046 5.494314 5.856553 4.514806 2.416989 16 17 18 19 16 O 0.000000 17 O 2.581615 0.000000 18 H 1.985160 4.103002 0.000000 19 H 3.614959 2.879572 4.938797 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 -2.957741 -0.860151 0.129072 2 6 0 -1.718619 -1.443459 -0.127862 3 6 0 -0.558947 -0.652274 -0.245308 4 6 0 -0.662367 0.741397 -0.100835 5 6 0 -1.917157 1.319804 0.160536 6 6 0 -3.058851 0.528565 0.273306 7 1 0 0.802397 -1.535327 -1.635168 8 1 0 -3.845809 -1.483543 0.219548 9 1 0 -1.646149 -2.524444 -0.236355 10 6 0 0.727851 -1.342175 -0.545034 11 6 0 0.512738 1.679179 -0.173310 12 1 0 -1.999138 2.400120 0.278735 13 1 0 -4.024558 0.987896 0.475169 14 1 0 0.743433 2.093376 0.832546 15 16 0 2.201408 -0.386312 -0.057806 16 8 0 1.708573 1.098085 -0.691764 17 8 0 2.222014 -0.318513 1.404510 18 1 0 0.331189 2.514842 -0.882738 19 1 0 0.769955 -2.333810 -0.052212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477935 0.7371660 0.6158908 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 343.1311870331 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 -0.000645 -0.000225 Ang= 0.10 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) = -0.780079772744E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 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 -0.000066712 -0.000060819 0.000045474 2 6 0.000088339 0.000001569 -0.000020318 3 6 -0.000057528 0.000047081 -0.000025889 4 6 -0.000065424 -0.000141737 0.000103788 5 6 0.000093580 0.000021857 -0.000026495 6 6 -0.000023540 0.000073137 -0.000034938 7 1 0.000006223 0.000015299 -0.000013422 8 1 0.000005475 0.000002800 -0.000005760 9 1 -0.000017866 0.000001601 -0.000005517 10 6 0.000091664 -0.000031552 0.000037562 11 6 -0.000001146 0.000084120 -0.000086934 12 1 -0.000004752 0.000002320 0.000007639 13 1 0.000003531 -0.000006827 0.000007007 14 1 -0.000003131 -0.000029989 0.000022393 15 16 0.000015450 0.000121352 -0.000075504 16 8 -0.000062418 -0.000103075 0.000002236 17 8 0.000011968 0.000000494 0.000073682 18 1 0.000002501 -0.000011687 0.000016897 19 1 -0.000016214 0.000014055 -0.000021901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141737 RMS 0.000050765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109482 RMS 0.000022848 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.51D-06 DEPred=-2.10D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 1.2404D+00 2.1361D-01 Trust test= 1.68D+00 RLast= 7.12D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00292 0.01397 0.01612 0.01731 Eigenvalues --- 0.01972 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02472 0.04287 0.05202 0.05973 0.06737 Eigenvalues --- 0.07117 0.10232 0.10954 0.11656 0.12065 Eigenvalues --- 0.13724 0.16001 0.16003 0.16012 0.16027 Eigenvalues --- 0.19545 0.21329 0.22001 0.22557 0.22755 Eigenvalues --- 0.23889 0.24696 0.31251 0.32313 0.32727 Eigenvalues --- 0.32820 0.33218 0.34358 0.34870 0.34929 Eigenvalues --- 0.34999 0.35032 0.37246 0.38472 0.41694 Eigenvalues --- 0.43121 0.45208 0.45862 0.46641 0.58660 Eigenvalues --- 0.91781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.68849002D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14590 -0.11578 -0.12241 0.13854 -0.04625 Iteration 1 RMS(Cart)= 0.00192416 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00005 -0.00004 -0.00011 -0.00015 2.63308 R2 2.64532 0.00005 0.00000 0.00013 0.00014 2.64546 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66217 0.00002 0.00009 0.00004 0.00013 2.66230 R5 2.05759 0.00000 0.00001 -0.00001 0.00000 2.05759 R6 2.65497 -0.00007 -0.00006 -0.00016 -0.00022 2.65475 R7 2.81667 -0.00006 -0.00013 -0.00002 -0.00015 2.81652 R8 2.65731 0.00007 0.00005 0.00015 0.00020 2.65751 R9 2.84437 0.00004 0.00008 0.00005 0.00013 2.84451 R10 2.63360 -0.00004 -0.00002 -0.00009 -0.00010 2.63350 R11 2.05952 0.00000 0.00001 -0.00001 0.00000 2.05952 R12 2.05653 0.00000 0.00000 0.00000 -0.00001 2.05652 R13 2.09688 -0.00001 0.00001 -0.00005 -0.00004 2.09684 R14 3.44451 0.00003 0.00015 0.00008 0.00023 3.44474 R15 2.09409 -0.00001 0.00003 0.00001 0.00004 2.09413 R16 2.10136 -0.00002 0.00000 -0.00010 -0.00010 2.10126 R17 2.69674 0.00001 0.00018 -0.00005 0.00012 2.69686 R18 2.09971 0.00000 0.00003 -0.00005 -0.00002 2.09969 R19 3.18923 -0.00011 -0.00018 -0.00015 -0.00033 3.18890 R20 2.76662 -0.00007 0.00002 -0.00003 -0.00001 2.76661 A1 2.09268 0.00000 -0.00001 0.00002 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09555 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09494 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00001 -0.00003 0.00011 0.00008 2.08659 A6 2.08803 -0.00002 -0.00001 -0.00012 -0.00013 2.08789 A7 2.08053 0.00000 -0.00004 -0.00003 -0.00007 2.08045 A8 2.05724 0.00001 -0.00019 -0.00003 -0.00022 2.05702 A9 2.14524 -0.00001 0.00023 0.00005 0.00029 2.14553 A10 2.08613 0.00001 0.00001 0.00008 0.00009 2.08622 A11 2.15990 0.00003 0.00010 -0.00003 0.00008 2.15997 A12 2.03681 -0.00004 -0.00011 -0.00006 -0.00018 2.03663 A13 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10887 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08562 0.00001 0.00000 0.00008 0.00007 2.08570 A16 2.08947 -0.00001 -0.00002 -0.00002 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A18 2.09709 0.00001 0.00000 0.00008 0.00008 2.09717 A19 1.91360 0.00000 0.00016 -0.00017 -0.00001 1.91358 A20 1.98390 0.00000 0.00012 0.00027 0.00040 1.98430 A21 1.93646 0.00001 -0.00016 0.00000 -0.00017 1.93629 A22 1.87505 0.00000 -0.00011 0.00006 -0.00006 1.87499 A23 1.85313 0.00001 0.00013 0.00014 0.00027 1.85340 A24 1.89619 -0.00002 -0.00014 -0.00029 -0.00043 1.89575 A25 1.92888 -0.00001 0.00017 -0.00016 0.00002 1.92890 A26 2.00205 -0.00002 -0.00034 -0.00025 -0.00059 2.00146 A27 1.95170 0.00000 0.00001 0.00013 0.00013 1.95183 A28 1.88226 0.00000 0.00010 0.00011 0.00020 1.88247 A29 1.90847 0.00002 0.00009 0.00022 0.00031 1.90879 A30 1.78361 0.00000 -0.00003 -0.00001 -0.00005 1.78356 A31 1.69588 0.00002 0.00035 0.00019 0.00055 1.69643 A32 1.87827 -0.00003 -0.00033 -0.00015 -0.00047 1.87780 A33 1.91620 0.00001 0.00024 -0.00020 0.00004 1.91624 A34 2.05600 -0.00001 0.00004 -0.00041 -0.00037 2.05563 D1 0.00009 0.00000 0.00015 0.00001 0.00016 0.00025 D2 3.13873 0.00000 0.00004 0.00004 0.00008 3.13881 D3 -3.13935 0.00000 0.00010 0.00001 0.00011 -3.13924 D4 -0.00071 0.00000 -0.00001 0.00004 0.00003 -0.00069 D5 -0.00149 0.00000 0.00006 -0.00015 -0.00010 -0.00159 D6 -3.14035 0.00000 0.00008 -0.00022 -0.00014 -3.14050 D7 3.13796 0.00000 0.00011 -0.00016 -0.00005 3.13791 D8 -0.00091 0.00000 0.00013 -0.00022 -0.00010 -0.00100 D9 -0.00057 0.00001 -0.00022 0.00022 0.00000 -0.00057 D10 -3.12282 0.00001 -0.00036 0.00053 0.00017 -3.12266 D11 -3.13921 0.00001 -0.00011 0.00019 0.00008 -3.13913 D12 0.02173 0.00001 -0.00025 0.00050 0.00025 0.02197 D13 0.00242 -0.00001 0.00008 -0.00029 -0.00021 0.00221 D14 3.11482 -0.00002 -0.00026 -0.00055 -0.00080 3.11402 D15 3.12365 -0.00001 0.00022 -0.00062 -0.00039 3.12325 D16 -0.04714 -0.00002 -0.00012 -0.00087 -0.00099 -0.04813 D17 1.42896 0.00000 -0.00122 -0.00154 -0.00276 1.42620 D18 -2.75551 0.00000 -0.00117 -0.00141 -0.00258 -2.75808 D19 -0.61240 -0.00002 -0.00138 -0.00160 -0.00298 -0.61538 D20 -1.69252 0.00001 -0.00136 -0.00122 -0.00258 -1.69510 D21 0.40620 0.00000 -0.00131 -0.00109 -0.00240 0.40380 D22 2.54930 -0.00002 -0.00152 -0.00128 -0.00280 2.54650 D23 -0.00387 0.00001 0.00013 0.00015 0.00027 -0.00360 D24 3.13546 0.00000 -0.00009 0.00036 0.00027 3.13573 D25 -3.11829 0.00001 0.00044 0.00038 0.00082 -3.11747 D26 0.02104 0.00001 0.00022 0.00060 0.00082 0.02186 D27 -1.90103 0.00002 0.00119 0.00271 0.00390 -1.89713 D28 0.23118 0.00000 0.00121 0.00254 0.00375 0.23493 D29 2.25169 0.00000 0.00095 0.00244 0.00339 2.25508 D30 1.21213 0.00001 0.00086 0.00246 0.00332 1.21545 D31 -2.93885 0.00000 0.00088 0.00230 0.00318 -2.93567 D32 -0.91834 -0.00001 0.00062 0.00220 0.00282 -0.91552 D33 0.00340 0.00000 -0.00020 0.00008 -0.00012 0.00328 D34 -3.14093 0.00000 -0.00021 0.00014 -0.00007 -3.14100 D35 -3.13594 0.00000 0.00002 -0.00014 -0.00012 -3.13605 D36 0.00292 0.00000 0.00000 -0.00007 -0.00007 0.00285 D37 -0.79900 -0.00001 0.00138 0.00120 0.00258 -0.79642 D38 1.18109 0.00001 0.00170 0.00102 0.00271 1.18380 D39 1.32134 -0.00001 0.00159 0.00119 0.00278 1.32412 D40 -2.98175 0.00000 0.00190 0.00100 0.00291 -2.97884 D41 -2.96407 -0.00001 0.00161 0.00124 0.00285 -2.96123 D42 -0.98398 0.00001 0.00192 0.00105 0.00298 -0.98101 D43 -0.84553 0.00001 -0.00085 -0.00206 -0.00291 -0.84844 D44 1.31177 -0.00001 -0.00078 -0.00235 -0.00314 1.30863 D45 -2.96095 0.00002 -0.00066 -0.00207 -0.00272 -2.96368 D46 1.06534 -0.00001 -0.00028 0.00025 -0.00002 1.06532 D47 -0.88385 0.00001 -0.00014 0.00039 0.00025 -0.88360 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007951 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-1.587486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884941 -1.021466 0.184504 2 6 0 1.622298 -1.389996 0.644273 3 6 0 0.532204 -0.502598 0.549341 4 6 0 0.729941 0.767865 -0.016684 5 6 0 2.007772 1.129263 -0.479500 6 6 0 3.080083 0.244808 -0.379618 7 1 0 -0.810400 -0.806037 2.183255 8 1 0 3.718346 -1.717825 0.261942 9 1 0 1.476353 -2.377263 1.079657 10 6 0 -0.783197 -0.955532 1.084110 11 6 0 -0.367250 1.781987 -0.199717 12 1 0 2.162460 2.112246 -0.924012 13 1 0 4.064488 0.536031 -0.740804 14 1 0 -0.623771 1.888608 -1.276396 15 16 0 -2.207520 -0.064755 0.376508 16 8 0 -1.570831 1.492282 0.510306 17 8 0 -2.307141 -0.439993 -1.035102 18 1 0 -0.085190 2.774750 0.211896 19 1 0 -0.926236 -2.041542 0.916323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436740 1.408827 0.000000 4 C 2.808239 2.426836 1.404834 0.000000 5 C 2.415774 2.785341 2.428742 1.406293 0.000000 6 C 1.399915 2.417866 2.813053 2.434847 1.393588 7 H 4.206776 2.937260 2.136431 3.112804 4.333330 8 H 1.088796 2.155705 3.422116 3.897031 3.403192 9 H 2.150258 1.088832 2.164953 3.413345 3.874159 10 C 3.777416 2.483671 1.490439 2.543900 3.818476 11 C 4.310884 3.838242 2.566989 1.505249 2.478923 12 H 3.401608 3.875176 3.415539 2.163958 1.089850 13 H 2.161787 3.404748 3.901314 3.420132 2.156452 14 H 4.786838 4.413960 3.222958 2.162285 2.852484 15 S 5.185106 4.061462 2.779869 3.078398 4.463980 16 O 5.126303 4.303668 2.898936 2.469018 3.730670 17 O 5.365004 4.377591 3.252117 3.423443 4.624904 18 H 4.820133 4.521900 3.352023 2.178136 2.750663 19 H 4.012628 2.644532 2.151760 3.392077 4.539904 6 7 8 9 10 6 C 0.000000 7 H 4.775820 0.000000 8 H 2.161228 5.003233 0.000000 9 H 3.402454 2.985953 2.475894 0.000000 10 C 4.302121 1.109599 4.639067 2.669626 0.000000 11 C 3.778808 3.545815 5.399436 4.725995 3.052087 12 H 2.150749 5.197054 4.300781 4.963982 4.703265 13 H 1.088264 5.840873 2.491020 4.301140 5.390280 14 H 4.150280 4.389206 5.850369 5.306521 3.699532 15 S 5.350356 2.401204 6.153183 4.406023 1.822877 16 O 4.896852 2.942666 6.192081 4.958112 2.634656 17 O 5.469991 3.568199 6.294575 4.747636 2.660685 18 H 4.095052 4.151412 5.886648 5.452950 3.893967 19 H 4.791394 1.773416 4.701611 2.431423 1.108165 11 12 13 14 15 11 C 0.000000 12 H 2.652001 0.000000 13 H 4.635244 2.477040 0.000000 14 H 1.111939 2.817316 4.908777 0.000000 15 S 2.670035 5.052466 6.399017 3.009316 0.000000 16 O 1.427119 4.047108 5.851198 2.060656 1.687496 17 O 3.065655 5.148164 6.452665 2.883460 1.464025 18 H 1.111108 2.604060 4.810336 1.813926 3.548827 19 H 4.022112 5.493708 5.856388 4.510607 2.416770 16 17 18 19 16 O 0.000000 17 O 2.581497 0.000000 18 H 1.985170 4.102029 0.000000 19 H 3.615006 2.877485 4.939660 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 -2.958230 -0.860143 0.128837 2 6 0 -1.719034 -1.443550 -0.127092 3 6 0 -0.559170 -0.652464 -0.244097 4 6 0 -0.662660 0.741142 -0.100188 5 6 0 -1.917694 1.319829 0.159950 6 6 0 -3.059444 0.528714 0.272344 7 1 0 0.801241 -1.538808 -1.632626 8 1 0 -3.846389 -1.483446 0.219077 9 1 0 -1.646430 -2.524577 -0.235099 10 6 0 0.727498 -1.342805 -0.542968 11 6 0 0.512620 1.678929 -0.171232 12 1 0 -1.999656 2.400223 0.277449 13 1 0 -4.025312 0.988100 0.473298 14 1 0 0.744394 2.090288 0.835481 15 16 0 2.201713 -0.385902 -0.059328 16 8 0 1.707532 1.098222 -0.692417 17 8 0 2.225019 -0.318048 1.402938 18 1 0 0.330875 2.516350 -0.878521 19 1 0 0.770149 -2.333016 -0.047295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488286 0.7369376 0.6156358 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 343.1238559640 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000115 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081955226E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9977 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 -0.000035980 -0.000036814 0.000030458 2 6 0.000067780 -0.000010857 -0.000012351 3 6 -0.000012377 0.000036878 -0.000015349 4 6 -0.000028796 -0.000037404 0.000009860 5 6 0.000053326 0.000000861 -0.000008651 6 6 -0.000024228 0.000053025 -0.000018305 7 1 0.000005570 0.000004764 -0.000008038 8 1 0.000005034 0.000003618 -0.000006026 9 1 -0.000010516 -0.000001249 -0.000003332 10 6 0.000007629 -0.000012646 0.000026394 11 6 0.000009373 0.000031126 0.000000213 12 1 -0.000006362 -0.000002834 0.000006077 13 1 0.000002466 -0.000006438 0.000006167 14 1 0.000001633 -0.000013873 0.000007458 15 16 0.000001294 0.000050644 -0.000021450 16 8 -0.000029658 -0.000057526 -0.000020015 17 8 0.000004026 0.000008629 0.000031070 18 1 0.000000867 -0.000014121 -0.000000050 19 1 -0.000011081 0.000004216 -0.000004130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067780 RMS 0.000023286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057618 RMS 0.000011316 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.18D-07 DEPred=-1.59D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.39D-02 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00274 0.01111 0.01612 0.01772 Eigenvalues --- 0.01984 0.02077 0.02118 0.02122 0.02134 Eigenvalues --- 0.02501 0.04347 0.05231 0.05998 0.06558 Eigenvalues --- 0.07004 0.10117 0.10931 0.11473 0.12027 Eigenvalues --- 0.12655 0.15877 0.16001 0.16003 0.16037 Eigenvalues --- 0.19665 0.21400 0.21999 0.22200 0.22661 Eigenvalues --- 0.23290 0.24600 0.29442 0.32262 0.32748 Eigenvalues --- 0.32844 0.33208 0.34228 0.34883 0.34932 Eigenvalues --- 0.34998 0.35047 0.37630 0.38306 0.41879 Eigenvalues --- 0.43013 0.44156 0.45952 0.46231 0.58856 Eigenvalues --- 0.90850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.72051509D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48569 -0.45813 -0.14708 0.14719 -0.02768 Iteration 1 RMS(Cart)= 0.00037908 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 -0.00010 -0.00003 -0.00013 2.63295 R2 2.64546 0.00003 0.00005 0.00007 0.00012 2.64558 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66230 0.00003 0.00002 0.00011 0.00013 2.66243 R5 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R6 2.65475 -0.00002 -0.00012 0.00000 -0.00012 2.65463 R7 2.81652 0.00002 -0.00007 0.00003 -0.00003 2.81649 R8 2.65751 0.00002 0.00007 0.00006 0.00013 2.65764 R9 2.84451 0.00000 0.00003 0.00001 0.00003 2.84454 R10 2.63350 -0.00003 -0.00009 -0.00003 -0.00012 2.63338 R11 2.05952 -0.00001 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09684 -0.00001 -0.00002 -0.00003 -0.00005 2.09678 R14 3.44474 0.00002 0.00011 0.00008 0.00019 3.44493 R15 2.09413 0.00000 0.00000 -0.00001 -0.00002 2.09411 R16 2.10126 -0.00001 -0.00006 0.00001 -0.00005 2.10121 R17 2.69686 0.00000 0.00004 0.00005 0.00009 2.69695 R18 2.09969 -0.00001 -0.00001 -0.00003 -0.00004 2.09965 R19 3.18890 -0.00006 -0.00014 -0.00023 -0.00037 3.18853 R20 2.76661 -0.00003 -0.00004 -0.00003 -0.00006 2.76654 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09555 0.00001 0.00002 0.00006 0.00008 2.09563 A3 2.09494 -0.00001 -0.00004 -0.00005 -0.00009 2.09485 A4 2.10870 0.00000 0.00001 -0.00001 0.00000 2.10870 A5 2.08659 0.00001 0.00006 0.00005 0.00011 2.08670 A6 2.08789 -0.00001 -0.00007 -0.00004 -0.00011 2.08778 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05702 0.00001 0.00000 0.00002 0.00002 2.05704 A9 2.14553 -0.00001 0.00002 -0.00002 0.00001 2.14554 A10 2.08622 0.00001 0.00004 -0.00001 0.00004 2.08626 A11 2.15997 0.00000 0.00006 0.00005 0.00011 2.16009 A12 2.03663 -0.00001 -0.00011 -0.00004 -0.00015 2.03648 A13 2.10887 -0.00001 -0.00004 0.00000 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08856 A15 2.08570 0.00001 0.00005 0.00004 0.00009 2.08578 A16 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A17 2.09658 -0.00001 -0.00003 -0.00007 -0.00010 2.09648 A18 2.09717 0.00001 0.00004 0.00005 0.00009 2.09726 A19 1.91358 -0.00001 -0.00003 0.00000 -0.00003 1.91355 A20 1.98430 0.00000 0.00003 -0.00004 0.00000 1.98430 A21 1.93629 0.00001 0.00003 0.00006 0.00008 1.93637 A22 1.87499 0.00000 0.00000 0.00003 0.00002 1.87502 A23 1.85340 0.00000 0.00013 0.00002 0.00015 1.85355 A24 1.89575 -0.00001 -0.00015 -0.00006 -0.00022 1.89553 A25 1.92890 -0.00001 -0.00006 -0.00001 -0.00007 1.92883 A26 2.00146 0.00000 -0.00014 0.00017 0.00004 2.00150 A27 1.95183 0.00000 0.00002 -0.00007 -0.00005 1.95178 A28 1.88247 0.00000 0.00002 -0.00012 -0.00011 1.88236 A29 1.90879 0.00001 0.00018 0.00004 0.00021 1.90900 A30 1.78356 0.00000 0.00001 -0.00002 -0.00001 1.78355 A31 1.69643 0.00000 0.00012 0.00012 0.00025 1.69668 A32 1.87780 -0.00001 -0.00015 -0.00004 -0.00019 1.87761 A33 1.91624 0.00000 0.00003 0.00012 0.00015 1.91639 A34 2.05563 0.00001 -0.00008 0.00039 0.00031 2.05594 D1 0.00025 0.00000 0.00002 0.00002 0.00003 0.00028 D2 3.13881 0.00000 0.00003 -0.00004 -0.00001 3.13880 D3 -3.13924 0.00000 0.00000 0.00003 0.00004 -3.13921 D4 -0.00069 0.00000 0.00002 -0.00002 -0.00001 -0.00069 D5 -0.00159 0.00000 -0.00011 -0.00005 -0.00016 -0.00175 D6 -3.14050 0.00000 -0.00011 -0.00005 -0.00016 -3.14066 D7 3.13791 0.00000 -0.00009 -0.00007 -0.00016 3.13775 D8 -0.00100 0.00000 -0.00010 -0.00006 -0.00016 -0.00117 D9 -0.00057 0.00001 0.00014 0.00010 0.00023 -0.00034 D10 -3.12266 0.00001 0.00024 0.00015 0.00039 -3.12227 D11 -3.13913 0.00000 0.00012 0.00016 0.00028 -3.13885 D12 0.02197 0.00001 0.00022 0.00021 0.00043 0.02241 D13 0.00221 -0.00001 -0.00019 -0.00018 -0.00037 0.00184 D14 3.11402 -0.00001 -0.00045 0.00005 -0.00040 3.11362 D15 3.12325 -0.00001 -0.00030 -0.00024 -0.00054 3.12272 D16 -0.04813 -0.00001 -0.00055 -0.00001 -0.00056 -0.04869 D17 1.42620 0.00000 -0.00031 0.00036 0.00005 1.42625 D18 -2.75808 0.00000 -0.00031 0.00037 0.00006 -2.75802 D19 -0.61538 -0.00001 -0.00047 0.00030 -0.00017 -0.61555 D20 -1.69510 0.00000 -0.00021 0.00041 0.00021 -1.69489 D21 0.40380 0.00000 -0.00021 0.00042 0.00022 0.40402 D22 2.54650 0.00000 -0.00036 0.00035 -0.00001 2.54649 D23 -0.00360 0.00000 0.00011 0.00015 0.00025 -0.00334 D24 3.13573 0.00000 0.00021 0.00002 0.00023 3.13596 D25 -3.11747 0.00000 0.00034 -0.00007 0.00027 -3.11720 D26 0.02186 0.00000 0.00044 -0.00019 0.00024 0.02210 D27 -1.89713 0.00000 0.00106 -0.00083 0.00023 -1.89690 D28 0.23493 0.00000 0.00094 -0.00087 0.00006 0.23499 D29 2.25508 0.00000 0.00087 -0.00083 0.00004 2.25512 D30 1.21545 0.00000 0.00082 -0.00061 0.00021 1.21566 D31 -2.93567 0.00000 0.00069 -0.00065 0.00004 -2.93563 D32 -0.91552 0.00000 0.00063 -0.00061 0.00002 -0.91550 D33 0.00328 0.00000 0.00005 -0.00003 0.00002 0.00329 D34 -3.14100 0.00000 0.00005 -0.00004 0.00002 -3.14098 D35 -3.13605 0.00000 -0.00005 0.00010 0.00004 -3.13601 D36 0.00285 0.00000 -0.00005 0.00009 0.00004 0.00290 D37 -0.79642 0.00000 0.00042 -0.00009 0.00033 -0.79609 D38 1.18380 0.00000 0.00046 0.00008 0.00053 1.18434 D39 1.32412 0.00000 0.00040 -0.00009 0.00031 1.32443 D40 -2.97884 0.00000 0.00044 0.00007 0.00052 -2.97833 D41 -2.96123 0.00000 0.00047 -0.00009 0.00039 -2.96084 D42 -0.98101 0.00000 0.00051 0.00008 0.00059 -0.98041 D43 -0.84844 0.00000 -0.00057 0.00116 0.00058 -0.84786 D44 1.30863 -0.00001 -0.00074 0.00117 0.00044 1.30907 D45 -2.96368 0.00000 -0.00053 0.00116 0.00063 -2.96305 D46 1.06532 -0.00001 -0.00005 -0.00068 -0.00073 1.06459 D47 -0.88360 0.00000 0.00006 -0.00073 -0.00067 -0.88427 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-5.171958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.066 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0314 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5527 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6276 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2011 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8588 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9301 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7574 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6904 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8295 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6688 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5015 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1252 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.159 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6402 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6918 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9413 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4293 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1918 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.6185 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5179 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6752 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8317 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8574 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3655 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1905 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.1983 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5899 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7925 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7787 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0143 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8404 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8655 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0394 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0909 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9373 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7889 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0574 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0328 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.915 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8588 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2591 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1268 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4201 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9493 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7574 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7154 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0264 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2589 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.122 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1362 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9037 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2062 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6642 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.618 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2523 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6975 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4605 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2068 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6404 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.2015 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4552 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1878 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9659 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6827 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1636 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6315 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.8269 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.8664 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -170.6751 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -169.6659 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -56.2075 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.6117 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 74.979 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.8061 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 61.0383 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884941 -1.021466 0.184504 2 6 0 1.622298 -1.389996 0.644273 3 6 0 0.532204 -0.502598 0.549341 4 6 0 0.729941 0.767865 -0.016684 5 6 0 2.007772 1.129263 -0.479500 6 6 0 3.080083 0.244808 -0.379618 7 1 0 -0.810400 -0.806037 2.183255 8 1 0 3.718346 -1.717825 0.261942 9 1 0 1.476353 -2.377263 1.079657 10 6 0 -0.783197 -0.955532 1.084110 11 6 0 -0.367250 1.781987 -0.199717 12 1 0 2.162460 2.112246 -0.924012 13 1 0 4.064488 0.536031 -0.740804 14 1 0 -0.623771 1.888608 -1.276396 15 16 0 -2.207520 -0.064755 0.376508 16 8 0 -1.570831 1.492282 0.510306 17 8 0 -2.307141 -0.439993 -1.035102 18 1 0 -0.085190 2.774750 0.211896 19 1 0 -0.926236 -2.041542 0.916323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436740 1.408827 0.000000 4 C 2.808239 2.426836 1.404834 0.000000 5 C 2.415774 2.785341 2.428742 1.406293 0.000000 6 C 1.399915 2.417866 2.813053 2.434847 1.393588 7 H 4.206776 2.937260 2.136431 3.112804 4.333330 8 H 1.088796 2.155705 3.422116 3.897031 3.403192 9 H 2.150258 1.088832 2.164953 3.413345 3.874159 10 C 3.777416 2.483671 1.490439 2.543900 3.818476 11 C 4.310884 3.838242 2.566989 1.505249 2.478923 12 H 3.401608 3.875176 3.415539 2.163958 1.089850 13 H 2.161787 3.404748 3.901314 3.420132 2.156452 14 H 4.786838 4.413960 3.222958 2.162285 2.852484 15 S 5.185106 4.061462 2.779869 3.078398 4.463980 16 O 5.126303 4.303668 2.898936 2.469018 3.730670 17 O 5.365004 4.377591 3.252117 3.423443 4.624904 18 H 4.820133 4.521900 3.352023 2.178136 2.750663 19 H 4.012628 2.644532 2.151760 3.392077 4.539904 6 7 8 9 10 6 C 0.000000 7 H 4.775820 0.000000 8 H 2.161228 5.003233 0.000000 9 H 3.402454 2.985953 2.475894 0.000000 10 C 4.302121 1.109599 4.639067 2.669626 0.000000 11 C 3.778808 3.545815 5.399436 4.725995 3.052087 12 H 2.150749 5.197054 4.300781 4.963982 4.703265 13 H 1.088264 5.840873 2.491020 4.301140 5.390280 14 H 4.150280 4.389206 5.850369 5.306521 3.699532 15 S 5.350356 2.401204 6.153183 4.406023 1.822877 16 O 4.896852 2.942666 6.192081 4.958112 2.634656 17 O 5.469991 3.568199 6.294575 4.747636 2.660685 18 H 4.095052 4.151412 5.886648 5.452950 3.893967 19 H 4.791394 1.773416 4.701611 2.431423 1.108165 11 12 13 14 15 11 C 0.000000 12 H 2.652001 0.000000 13 H 4.635244 2.477040 0.000000 14 H 1.111939 2.817316 4.908777 0.000000 15 S 2.670035 5.052466 6.399017 3.009316 0.000000 16 O 1.427119 4.047108 5.851198 2.060656 1.687496 17 O 3.065655 5.148164 6.452665 2.883460 1.464025 18 H 1.111108 2.604060 4.810336 1.813926 3.548827 19 H 4.022112 5.493708 5.856388 4.510607 2.416770 16 17 18 19 16 O 0.000000 17 O 2.581497 0.000000 18 H 1.985170 4.102029 0.000000 19 H 3.615006 2.877485 4.939660 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 -2.958230 -0.860143 0.128837 2 6 0 -1.719034 -1.443550 -0.127092 3 6 0 -0.559170 -0.652464 -0.244097 4 6 0 -0.662660 0.741142 -0.100188 5 6 0 -1.917694 1.319829 0.159950 6 6 0 -3.059444 0.528714 0.272344 7 1 0 0.801241 -1.538808 -1.632626 8 1 0 -3.846389 -1.483446 0.219077 9 1 0 -1.646430 -2.524577 -0.235099 10 6 0 0.727498 -1.342805 -0.542968 11 6 0 0.512620 1.678929 -0.171232 12 1 0 -1.999656 2.400223 0.277449 13 1 0 -4.025312 0.988100 0.473298 14 1 0 0.744394 2.090288 0.835481 15 16 0 2.201713 -0.385902 -0.059328 16 8 0 1.707532 1.098222 -0.692417 17 8 0 2.225019 -0.318048 1.402938 18 1 0 0.330875 2.516350 -0.878521 19 1 0 0.770149 -2.333016 -0.047295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488286 0.7369376 0.6156358 ********************************************************************** 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 -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16874 -0.08308 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14654 0.22390 0.23064 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14620 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02596 0.02452 9 3 C 1S 0.15953 0.36006 -0.04324 0.37756 -0.14111 10 1PX 0.05298 -0.10719 0.06752 0.08011 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14393 -0.13096 12 1PZ 0.00123 0.01813 -0.01157 -0.03325 0.00312 13 4 C 1S 0.13480 0.37695 0.08394 -0.08715 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03688 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07269 16 1PZ -0.00421 0.00775 -0.01766 -0.03346 -0.00509 17 5 C 1S 0.04280 0.35051 -0.06843 -0.31484 -0.17530 18 1PX 0.02223 0.02264 0.05806 0.03070 -0.18252 19 1PY -0.01753 -0.12443 0.04705 0.02037 -0.03975 20 1PZ -0.00426 -0.01581 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33003 -0.15137 -0.27940 0.21817 22 1PX 0.01520 0.11703 -0.02937 -0.05481 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.07418 0.03834 0.00243 0.19831 -0.03803 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03072 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11594 0.09273 28 10 C 1S 0.22078 0.08679 -0.01498 0.45343 -0.10453 29 1PX 0.04334 -0.08734 -0.00320 -0.09112 0.03329 30 1PY 0.07362 0.02218 0.02648 0.01804 -0.02466 31 1PZ 0.04481 -0.00093 -0.02279 0.00231 -0.01043 32 11 C 1S 0.15984 0.14885 0.36715 -0.17338 -0.25603 33 1PX 0.05353 -0.05722 0.13869 0.00996 0.20527 34 1PY -0.07906 -0.04145 -0.08331 -0.02402 -0.00153 35 1PZ -0.00715 -0.00311 -0.06329 -0.00163 -0.04572 36 12 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11146 0.08983 38 14 H 1S 0.06373 0.05317 0.13148 -0.08096 -0.11098 39 15 S 1S 0.57488 -0.13889 -0.09919 0.05088 0.06380 40 1PX -0.13586 -0.02081 -0.06347 -0.10846 0.00648 41 1PY 0.07381 -0.00685 0.12791 -0.07548 0.11852 42 1PZ 0.20559 -0.10461 -0.20840 -0.14424 -0.06387 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00939 44 1D+1 0.01469 -0.00181 0.00190 0.00673 0.00254 45 1D-1 -0.00290 0.00009 -0.01011 -0.00020 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31763 0.03100 0.63195 -0.07073 0.41989 49 1PX -0.04866 -0.05267 -0.17325 0.04222 0.06523 50 1PY -0.10231 0.02504 0.02523 -0.06978 -0.07050 51 1PZ 0.11096 -0.00211 0.09467 -0.03231 0.02652 52 17 O 1S 0.47691 -0.21008 -0.35815 -0.24805 -0.06449 53 1PX -0.03149 -0.00184 -0.00816 -0.01973 0.00555 54 1PY -0.00282 0.00501 0.03230 -0.01371 0.02036 55 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.04354 0.05946 0.13822 -0.08629 -0.11707 57 19 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03722 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15406 0.27755 0.24144 -0.07824 0.20996 2 1PX 0.10784 -0.12862 -0.00813 0.17036 -0.08508 3 1PY -0.17456 0.04804 -0.11571 -0.22939 -0.11942 4 1PZ -0.03360 0.02525 -0.00836 -0.04839 -0.00198 5 2 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 6 1PX -0.04389 -0.14614 -0.23183 -0.05531 -0.21923 7 1PY 0.00385 -0.06533 0.01941 -0.17906 -0.00439 8 1PZ 0.00774 0.01800 0.04307 -0.00653 0.02357 9 3 C 1S 0.09536 -0.20256 -0.15155 -0.24703 -0.13560 10 1PX -0.15681 0.17944 -0.01738 -0.10863 0.12456 11 1PY -0.02400 -0.10226 0.20924 -0.26025 0.11072 12 1PZ 0.02591 -0.03973 0.03571 -0.00276 -0.04635 13 4 C 1S 0.03941 -0.16117 0.23354 -0.15099 0.17309 14 1PX 0.12418 0.18618 0.04456 -0.16048 -0.14668 15 1PY -0.01209 0.16722 0.06147 0.30388 0.07641 16 1PZ -0.02033 -0.01276 0.01566 0.05689 -0.00946 17 5 C 1S -0.30928 -0.14327 -0.11099 0.32576 0.10955 18 1PX 0.13418 -0.09430 0.22512 0.03826 0.24275 19 1PY 0.01745 0.04458 -0.01657 0.17713 0.00782 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30406 0.20385 -0.20000 -0.18956 -0.19936 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07435 23 1PY -0.14217 -0.12149 -0.18577 0.18241 -0.14811 24 1PZ -0.00552 0.00975 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.13197 0.16030 -0.07214 0.05889 0.19159 26 8 H 1S 0.07435 0.17062 0.14996 -0.04161 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02918 0.25348 -0.07620 28 10 C 1S -0.26768 0.31419 -0.13780 0.06766 0.23355 29 1PX -0.10374 0.08410 0.19905 0.10284 0.03270 30 1PY -0.01930 -0.06454 0.11168 -0.13229 -0.14146 31 1PZ 0.02038 -0.02002 0.01181 -0.01810 -0.11065 32 11 C 1S 0.26710 0.36171 0.00267 0.05394 -0.19460 33 1PX 0.02461 -0.00779 -0.20656 -0.02025 -0.03707 34 1PY 0.02918 0.09684 -0.06651 0.12564 -0.10102 35 1PZ -0.01281 0.00913 0.09362 0.02364 -0.12230 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03918 37 13 H 1S -0.14873 0.12884 -0.12968 -0.11675 -0.17513 38 14 H 1S 0.11727 0.17864 0.01138 0.06190 -0.18261 39 15 S 1S -0.23119 0.01716 0.36665 0.12661 -0.27002 40 1PX 0.10941 -0.07918 -0.05868 0.00424 -0.01588 41 1PY 0.01021 -0.18419 0.05593 -0.02318 -0.07839 42 1PZ 0.17818 -0.00173 -0.13376 -0.03988 -0.01461 43 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 44 1D+1 -0.01158 0.00262 0.00681 0.00200 0.00783 45 1D-1 0.01087 0.02524 -0.01424 -0.00083 -0.00016 46 1D+2 0.00788 0.02103 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S -0.05572 -0.26185 -0.17247 0.02042 0.22708 49 1PX -0.13403 -0.17674 0.12973 0.05776 0.00491 50 1PY 0.18875 0.14535 -0.27954 -0.01299 0.07393 51 1PZ 0.02175 0.01938 0.03769 0.00464 -0.16497 52 17 O 1S 0.29073 -0.06049 -0.34087 -0.09743 0.30249 53 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00853 54 1PY 0.00572 -0.03949 0.01434 -0.01011 -0.03443 55 1PZ -0.00462 0.00243 -0.09488 -0.03717 0.17971 56 18 H 1S 0.12788 0.19484 -0.03881 0.07555 -0.08693 57 19 H 1S -0.10374 0.16851 -0.11298 0.09994 0.15518 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03273 0.00300 0.07384 -0.14168 -0.09297 2 1PX 0.24330 0.02479 0.11962 0.30309 -0.07630 3 1PY 0.12544 0.26016 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70450 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77377 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32685 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84477 57 19 H 1S 0.00000 0.80710 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03696 9 3 C 1S 1.07824 10 1PX 0.91969 11 1PY 0.93783 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98096 16 1PZ 1.03064 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19150 32 11 C 1S 1.09745 33 1PX 0.82952 34 1PY 0.99119 35 1PZ 1.10131 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 S 1S 1.83092 40 1PX 1.04365 41 1PY 0.76798 42 1PZ 0.78721 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10136 46 1D+2 0.02245 47 1D-2 0.03928 48 16 O 1S 1.86818 49 1PX 1.47898 50 1PY 1.52059 51 1PZ 1.70450 52 17 O 1S 1.88527 53 1PX 1.77377 54 1PY 1.70569 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201279 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092762 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805150 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606976 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019470 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852892 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784115 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572243 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844768 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807102 Mulliken charges: 1 1 C -0.119035 2 C -0.201279 3 C 0.103065 4 C -0.092762 5 C -0.142167 6 C -0.158011 7 H 0.194850 8 H 0.145595 9 H 0.152065 10 C -0.606976 11 C -0.019470 12 H 0.147643 13 H 0.149182 14 H 0.147108 15 S 1.215885 16 O -0.572243 17 O -0.691580 18 H 0.155232 19 H 0.192898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049214 3 C 0.103065 4 C -0.092762 5 C 0.005477 6 C -0.008829 10 C -0.219229 11 C 0.282870 15 S 1.215885 16 O -0.572243 17 O -0.691580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4418 Y= -0.9268 Z= -2.6647 Tot= 3.1683 N-N= 3.431238559640D+02 E-N=-6.145787912551D+02 KE=-3.440770724383D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164586 -0.938731 2 O -1.103572 -1.088995 3 O -1.065812 -0.917321 4 O -1.003196 -0.996263 5 O -0.980777 -0.942757 6 O -0.920395 -0.884438 7 O -0.861069 -0.837725 8 O -0.810156 -0.726947 9 O -0.785167 -0.775381 10 O -0.706043 -0.673636 11 O -0.649433 -0.581850 12 O -0.616398 -0.549608 13 O -0.590188 -0.545433 14 O -0.587720 -0.554676 15 O -0.572351 -0.572014 16 O -0.545469 -0.494893 17 O -0.535342 -0.463333 18 O -0.526527 -0.505354 19 O -0.515155 -0.451722 20 O -0.487798 -0.437046 21 O -0.474581 -0.430450 22 O -0.468025 -0.415067 23 O -0.450904 -0.407501 24 O -0.445706 -0.378460 25 O -0.409661 -0.292060 26 O -0.396660 -0.290026 27 O -0.359012 -0.392930 28 O -0.348011 -0.387047 29 O -0.328902 -0.272191 30 V 0.004053 -0.286044 31 V 0.005499 -0.279948 32 V 0.010261 -0.112226 33 V 0.026746 -0.144379 34 V 0.049451 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130458 37 V 0.123306 -0.211522 38 V 0.137215 -0.203390 39 V 0.161653 -0.226205 40 V 0.170559 -0.208463 41 V 0.174441 -0.172417 42 V 0.178261 -0.223475 43 V 0.180072 -0.225884 44 V 0.185534 -0.201716 45 V 0.192956 -0.249397 46 V 0.200423 -0.249355 47 V 0.202210 -0.236750 48 V 0.206752 -0.196390 49 V 0.209259 -0.238114 50 V 0.210843 -0.180745 51 V 0.216922 -0.144817 52 V 0.220325 -0.229986 53 V 0.222542 -0.228577 54 V 0.226303 -0.190805 55 V 0.228716 -0.122998 56 V 0.233956 -0.106310 57 V 0.266733 -0.032244 Total kinetic energy from orbitals=-3.440770724383D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|PK1615|08-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,2.8849411542,-1.0214657702,0.184 5036074|C,1.6222984726,-1.389996304,0.644272983|C,0.5322044153,-0.5025 977861,0.5493412612|C,0.7299410046,0.7678649756,-0.016683576|C,2.00777 21348,1.129263152,-0.4795003714|C,3.0800833257,0.2448079729,-0.3796180 925|H,-0.8103998597,-0.8060370315,2.1832549375|H,3.7183461752,-1.71782 51933,0.2619423425|H,1.4763528524,-2.3772631,1.0796572101|C,-0.7831967 774,-0.9555321783,1.0841096163|C,-0.3672503195,1.7819870976,-0.1997166 676|H,2.1624598899,2.1122458904,-0.9240115008|H,4.0644878946,0.5360307 683,-0.7408044509|H,-0.6237705579,1.8886080704,-1.2763957015|S,-2.2075 204564,-0.064755056,0.3765077959|O,-1.5708310577,1.4922824611,0.510306 3462|O,-2.3071413085,-0.439992565,-1.0351016375|H,-0.085190011,2.77475 01744,0.2118955749|H,-0.9262359713,-2.0415415782,0.9163233233||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.033e-009|RMSF=2.329e- 005|Dipole=0.5963198,-0.0789164,1.0917759|PG=C01 [X(C8H8O2S1)]||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:30:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8849411542,-1.0214657702,0.1845036074 C,0,1.6222984726,-1.389996304,0.644272983 C,0,0.5322044153,-0.5025977861,0.5493412612 C,0,0.7299410046,0.7678649756,-0.016683576 C,0,2.0077721348,1.129263152,-0.4795003714 C,0,3.0800833257,0.2448079729,-0.3796180925 H,0,-0.8103998597,-0.8060370315,2.1832549375 H,0,3.7183461752,-1.7178251933,0.2619423425 H,0,1.4763528524,-2.3772631,1.0796572101 C,0,-0.7831967774,-0.9555321783,1.0841096163 C,0,-0.3672503195,1.7819870976,-0.1997166676 H,0,2.1624598899,2.1122458904,-0.9240115008 H,0,4.0644878946,0.5360307683,-0.7408044509 H,0,-0.6237705579,1.8886080704,-1.2763957015 S,0,-2.2075204564,-0.064755056,0.3765077959 O,0,-1.5708310577,1.4922824611,0.5103063462 O,0,-2.3071413085,-0.439992565,-1.0351016375 H,0,-0.085190011,2.7747501744,0.2118955749 H,0,-0.9262359713,-2.0415415782,0.9163233233 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.066 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0314 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5527 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6276 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2011 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8588 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9301 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5315 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7574 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6904 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8295 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6688 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5015 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1252 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.159 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6402 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6918 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9413 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4293 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1918 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.6185 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5179 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6752 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8317 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.8574 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3655 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.1905 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.1983 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5899 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7925 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7787 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0143 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8404 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8655 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0394 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0909 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9373 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7889 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0574 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0328 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.915 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8588 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2591 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1268 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4201 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9493 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7574 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7154 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -158.0264 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.2589 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.122 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1362 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.9037 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2062 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6642 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.618 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2523 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6975 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.4605 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.2068 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6404 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.2015 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4552 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1878 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9659 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6827 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1636 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -45.6315 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 67.8269 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 75.8664 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -170.6751 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -169.6659 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -56.2075 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -48.6117 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 74.979 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -169.8061 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 61.0383 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -50.6266 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884941 -1.021466 0.184504 2 6 0 1.622298 -1.389996 0.644273 3 6 0 0.532204 -0.502598 0.549341 4 6 0 0.729941 0.767865 -0.016684 5 6 0 2.007772 1.129263 -0.479500 6 6 0 3.080083 0.244808 -0.379618 7 1 0 -0.810400 -0.806037 2.183255 8 1 0 3.718346 -1.717825 0.261942 9 1 0 1.476353 -2.377263 1.079657 10 6 0 -0.783197 -0.955532 1.084110 11 6 0 -0.367250 1.781987 -0.199717 12 1 0 2.162460 2.112246 -0.924012 13 1 0 4.064488 0.536031 -0.740804 14 1 0 -0.623771 1.888608 -1.276396 15 16 0 -2.207520 -0.064755 0.376508 16 8 0 -1.570831 1.492282 0.510306 17 8 0 -2.307141 -0.439993 -1.035102 18 1 0 -0.085190 2.774750 0.211896 19 1 0 -0.926236 -2.041542 0.916323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436740 1.408827 0.000000 4 C 2.808239 2.426836 1.404834 0.000000 5 C 2.415774 2.785341 2.428742 1.406293 0.000000 6 C 1.399915 2.417866 2.813053 2.434847 1.393588 7 H 4.206776 2.937260 2.136431 3.112804 4.333330 8 H 1.088796 2.155705 3.422116 3.897031 3.403192 9 H 2.150258 1.088832 2.164953 3.413345 3.874159 10 C 3.777416 2.483671 1.490439 2.543900 3.818476 11 C 4.310884 3.838242 2.566989 1.505249 2.478923 12 H 3.401608 3.875176 3.415539 2.163958 1.089850 13 H 2.161787 3.404748 3.901314 3.420132 2.156452 14 H 4.786838 4.413960 3.222958 2.162285 2.852484 15 S 5.185106 4.061462 2.779869 3.078398 4.463980 16 O 5.126303 4.303668 2.898936 2.469018 3.730670 17 O 5.365004 4.377591 3.252117 3.423443 4.624904 18 H 4.820133 4.521900 3.352023 2.178136 2.750663 19 H 4.012628 2.644532 2.151760 3.392077 4.539904 6 7 8 9 10 6 C 0.000000 7 H 4.775820 0.000000 8 H 2.161228 5.003233 0.000000 9 H 3.402454 2.985953 2.475894 0.000000 10 C 4.302121 1.109599 4.639067 2.669626 0.000000 11 C 3.778808 3.545815 5.399436 4.725995 3.052087 12 H 2.150749 5.197054 4.300781 4.963982 4.703265 13 H 1.088264 5.840873 2.491020 4.301140 5.390280 14 H 4.150280 4.389206 5.850369 5.306521 3.699532 15 S 5.350356 2.401204 6.153183 4.406023 1.822877 16 O 4.896852 2.942666 6.192081 4.958112 2.634656 17 O 5.469991 3.568199 6.294575 4.747636 2.660685 18 H 4.095052 4.151412 5.886648 5.452950 3.893967 19 H 4.791394 1.773416 4.701611 2.431423 1.108165 11 12 13 14 15 11 C 0.000000 12 H 2.652001 0.000000 13 H 4.635244 2.477040 0.000000 14 H 1.111939 2.817316 4.908777 0.000000 15 S 2.670035 5.052466 6.399017 3.009316 0.000000 16 O 1.427119 4.047108 5.851198 2.060656 1.687496 17 O 3.065655 5.148164 6.452665 2.883460 1.464025 18 H 1.111108 2.604060 4.810336 1.813926 3.548827 19 H 4.022112 5.493708 5.856388 4.510607 2.416770 16 17 18 19 16 O 0.000000 17 O 2.581497 0.000000 18 H 1.985170 4.102029 0.000000 19 H 3.615006 2.877485 4.939660 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 -2.958230 -0.860143 0.128837 2 6 0 -1.719034 -1.443550 -0.127092 3 6 0 -0.559170 -0.652464 -0.244097 4 6 0 -0.662660 0.741142 -0.100188 5 6 0 -1.917694 1.319829 0.159950 6 6 0 -3.059444 0.528714 0.272344 7 1 0 0.801241 -1.538808 -1.632626 8 1 0 -3.846389 -1.483446 0.219077 9 1 0 -1.646430 -2.524577 -0.235099 10 6 0 0.727498 -1.342805 -0.542968 11 6 0 0.512620 1.678929 -0.171232 12 1 0 -1.999656 2.400223 0.277449 13 1 0 -4.025312 0.988100 0.473298 14 1 0 0.744394 2.090288 0.835481 15 16 0 2.201713 -0.385902 -0.059328 16 8 0 1.707532 1.098222 -0.692417 17 8 0 2.225019 -0.318048 1.402938 18 1 0 0.330875 2.516350 -0.878521 19 1 0 0.770149 -2.333016 -0.047295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488286 0.7369376 0.6156358 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590244317014 -1.625434733476 0.243466689948 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.248504120449 -2.727914393184 -0.240169321797 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 -1.056677288222 -1.232978883442 -0.461276216906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.252246754019 1.400556020027 -0.189328640216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.623917057832 2.494115967696 0.302260878647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.781511838702 0.999125007617 0.514655750694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.514126928318 -2.907926162446 -3.085215136369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.268622639229 -2.803306468826 0.413995604512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.111301950898 -4.770758618427 -0.444271791118 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.374771958068 -2.537533133607 -1.026060635524 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.968710474472 3.172715550509 -0.323582276435 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.778802058782 4.535763433155 0.524302545704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.606737475352 1.867238845472 0.894403663168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.406700578229 3.950072639915 1.578830726690 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 S15 Shell 15 SPD 6 bf 39 - 47 4.160635446819 -0.729248368198 -0.112113953556 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 O16 Shell 16 SP 6 bf 48 - 51 3.226767111106 2.075339667751 -1.308478259362 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 O17 Shell 17 SP 6 bf 52 - 55 4.204676480661 -0.601023260576 2.651168032062 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 H18 Shell 18 S 6 bf 56 - 56 0.625263778360 4.755211651645 -1.660163179243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.455370618307 -4.408761099555 -0.089374728525 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 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 343.1238559640 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene opt min pm6 endo.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) = -0.780081955226E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16874 -0.08308 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14654 0.22390 0.23064 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14620 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02596 0.02452 9 3 C 1S 0.15953 0.36006 -0.04324 0.37756 -0.14111 10 1PX 0.05298 -0.10719 0.06752 0.08011 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14393 -0.13096 12 1PZ 0.00123 0.01813 -0.01157 -0.03325 0.00312 13 4 C 1S 0.13480 0.37695 0.08394 -0.08715 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03688 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07269 16 1PZ -0.00421 0.00775 -0.01766 -0.03346 -0.00509 17 5 C 1S 0.04280 0.35051 -0.06843 -0.31484 -0.17530 18 1PX 0.02223 0.02264 0.05806 0.03070 -0.18252 19 1PY -0.01753 -0.12443 0.04705 0.02037 -0.03975 20 1PZ -0.00426 -0.01581 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33003 -0.15137 -0.27940 0.21817 22 1PX 0.01520 0.11703 -0.02937 -0.05481 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.07418 0.03834 0.00243 0.19831 -0.03803 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03072 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11594 0.09273 28 10 C 1S 0.22078 0.08679 -0.01498 0.45343 -0.10453 29 1PX 0.04334 -0.08734 -0.00320 -0.09112 0.03329 30 1PY 0.07362 0.02218 0.02648 0.01804 -0.02466 31 1PZ 0.04481 -0.00093 -0.02279 0.00231 -0.01043 32 11 C 1S 0.15984 0.14885 0.36715 -0.17338 -0.25603 33 1PX 0.05353 -0.05722 0.13869 0.00996 0.20527 34 1PY -0.07906 -0.04145 -0.08331 -0.02402 -0.00153 35 1PZ -0.00715 -0.00311 -0.06329 -0.00163 -0.04572 36 12 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11146 0.08983 38 14 H 1S 0.06373 0.05317 0.13148 -0.08096 -0.11098 39 15 S 1S 0.57488 -0.13889 -0.09919 0.05088 0.06380 40 1PX -0.13586 -0.02081 -0.06347 -0.10846 0.00648 41 1PY 0.07381 -0.00685 0.12791 -0.07548 0.11852 42 1PZ 0.20559 -0.10461 -0.20840 -0.14424 -0.06387 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00939 44 1D+1 0.01469 -0.00181 0.00190 0.00673 0.00254 45 1D-1 -0.00290 0.00009 -0.01011 -0.00020 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31763 0.03100 0.63195 -0.07073 0.41989 49 1PX -0.04866 -0.05267 -0.17325 0.04222 0.06523 50 1PY -0.10231 0.02504 0.02523 -0.06978 -0.07050 51 1PZ 0.11096 -0.00211 0.09467 -0.03231 0.02652 52 17 O 1S 0.47691 -0.21008 -0.35815 -0.24805 -0.06449 53 1PX -0.03149 -0.00184 -0.00816 -0.01973 0.00555 54 1PY -0.00282 0.00501 0.03230 -0.01371 0.02036 55 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.04354 0.05946 0.13822 -0.08629 -0.11707 57 19 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03722 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15406 0.27755 0.24144 -0.07824 0.20996 2 1PX 0.10784 -0.12862 -0.00813 0.17036 -0.08508 3 1PY -0.17456 0.04804 -0.11571 -0.22939 -0.11942 4 1PZ -0.03360 0.02525 -0.00836 -0.04839 -0.00198 5 2 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 6 1PX -0.04389 -0.14614 -0.23183 -0.05531 -0.21923 7 1PY 0.00385 -0.06533 0.01941 -0.17906 -0.00439 8 1PZ 0.00774 0.01800 0.04307 -0.00653 0.02357 9 3 C 1S 0.09536 -0.20256 -0.15155 -0.24703 -0.13560 10 1PX -0.15681 0.17944 -0.01738 -0.10863 0.12456 11 1PY -0.02400 -0.10226 0.20924 -0.26025 0.11072 12 1PZ 0.02591 -0.03973 0.03571 -0.00276 -0.04635 13 4 C 1S 0.03941 -0.16117 0.23354 -0.15099 0.17309 14 1PX 0.12418 0.18618 0.04456 -0.16048 -0.14668 15 1PY -0.01209 0.16722 0.06147 0.30388 0.07641 16 1PZ -0.02033 -0.01276 0.01566 0.05689 -0.00946 17 5 C 1S -0.30928 -0.14327 -0.11099 0.32576 0.10955 18 1PX 0.13418 -0.09430 0.22512 0.03826 0.24275 19 1PY 0.01745 0.04458 -0.01657 0.17713 0.00782 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30406 0.20385 -0.20000 -0.18956 -0.19936 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07435 23 1PY -0.14217 -0.12149 -0.18577 0.18241 -0.14811 24 1PZ -0.00552 0.00975 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.13197 0.16030 -0.07214 0.05889 0.19159 26 8 H 1S 0.07435 0.17062 0.14996 -0.04161 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02918 0.25348 -0.07620 28 10 C 1S -0.26768 0.31419 -0.13780 0.06766 0.23355 29 1PX -0.10374 0.08410 0.19905 0.10284 0.03270 30 1PY -0.01930 -0.06454 0.11168 -0.13229 -0.14146 31 1PZ 0.02038 -0.02002 0.01181 -0.01810 -0.11065 32 11 C 1S 0.26710 0.36171 0.00267 0.05394 -0.19460 33 1PX 0.02461 -0.00779 -0.20656 -0.02025 -0.03707 34 1PY 0.02918 0.09684 -0.06651 0.12564 -0.10102 35 1PZ -0.01281 0.00913 0.09362 0.02364 -0.12230 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03918 37 13 H 1S -0.14873 0.12884 -0.12968 -0.11675 -0.17513 38 14 H 1S 0.11727 0.17864 0.01138 0.06190 -0.18261 39 15 S 1S -0.23119 0.01716 0.36665 0.12661 -0.27002 40 1PX 0.10941 -0.07918 -0.05868 0.00424 -0.01588 41 1PY 0.01021 -0.18419 0.05593 -0.02318 -0.07839 42 1PZ 0.17818 -0.00173 -0.13376 -0.03988 -0.01461 43 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 44 1D+1 -0.01158 0.00262 0.00681 0.00200 0.00783 45 1D-1 0.01087 0.02524 -0.01424 -0.00083 -0.00016 46 1D+2 0.00788 0.02103 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S -0.05572 -0.26185 -0.17247 0.02042 0.22708 49 1PX -0.13403 -0.17674 0.12973 0.05776 0.00491 50 1PY 0.18875 0.14535 -0.27954 -0.01299 0.07393 51 1PZ 0.02175 0.01938 0.03769 0.00464 -0.16497 52 17 O 1S 0.29073 -0.06049 -0.34087 -0.09743 0.30249 53 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00853 54 1PY 0.00572 -0.03949 0.01434 -0.01011 -0.03443 55 1PZ -0.00462 0.00243 -0.09488 -0.03717 0.17971 56 18 H 1S 0.12788 0.19484 -0.03881 0.07555 -0.08693 57 19 H 1S -0.10374 0.16851 -0.11298 0.09994 0.15518 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03273 0.00300 0.07384 -0.14168 -0.09297 2 1PX 0.24330 0.02479 0.11962 0.30309 -0.07630 3 1PY 0.12544 0.26016 -0.12062 0.07671 0.06911 4 1PZ -0.02822 0.02185 0.00213 -0.06594 0.08580 5 2 C 1S -0.03040 -0.06283 -0.06221 0.15452 0.05208 6 1PX -0.06107 0.15243 -0.19274 -0.13857 0.11556 7 1PY 0.23951 0.17700 0.07163 -0.09973 -0.23133 8 1PZ 0.03574 -0.01013 0.08635 -0.03131 0.07377 9 3 C 1S -0.07657 -0.01901 0.00068 -0.19545 -0.12554 10 1PX -0.18177 -0.12661 0.15693 -0.07455 -0.06224 11 1PY 0.09913 -0.17462 0.06673 0.10959 -0.01084 12 1PZ 0.04981 -0.00046 0.07459 -0.06767 0.22037 13 4 C 1S -0.06729 -0.03191 -0.10517 0.08024 0.18432 14 1PX -0.19629 -0.14080 0.04769 0.17805 -0.01983 15 1PY -0.12915 0.14326 -0.14404 0.05255 0.08497 16 1PZ -0.01038 0.09716 0.15902 -0.07082 0.18051 17 5 C 1S -0.01015 -0.07900 0.10524 -0.12599 -0.06167 18 1PX -0.00888 0.17092 -0.15490 -0.14224 0.17787 19 1PY -0.24563 -0.15297 0.00226 -0.21842 -0.17684 20 1PZ -0.03415 -0.01515 0.11392 -0.02146 0.04553 21 6 C 1S -0.05377 0.01529 -0.08228 0.14428 0.08694 22 1PX 0.27345 0.04999 0.25896 0.05911 -0.13634 23 1PY -0.09298 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85289 39 15 S 1S 0.00000 0.00000 0.00000 1.83092 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04365 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76798 42 1PZ 0.00000 0.78721 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10136 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02245 47 1D-2 0.00000 0.03928 48 16 O 1S 0.00000 0.00000 1.86818 49 1PX 0.00000 0.00000 0.00000 1.47898 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52059 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70450 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77377 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32685 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84477 57 19 H 1S 0.00000 0.80710 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03696 9 3 C 1S 1.07824 10 1PX 0.91969 11 1PY 0.93783 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98096 16 1PZ 1.03064 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19150 32 11 C 1S 1.09745 33 1PX 0.82952 34 1PY 0.99119 35 1PZ 1.10131 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 S 1S 1.83092 40 1PX 1.04365 41 1PY 0.76798 42 1PZ 0.78721 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10136 46 1D+2 0.02245 47 1D-2 0.03928 48 16 O 1S 1.86818 49 1PX 1.47898 50 1PY 1.52059 51 1PZ 1.70450 52 17 O 1S 1.88527 53 1PX 1.77377 54 1PY 1.70569 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201279 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805150 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606977 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019470 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852892 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784115 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572243 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844768 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807102 Mulliken charges: 1 1 C -0.119035 2 C -0.201279 3 C 0.103065 4 C -0.092763 5 C -0.142167 6 C -0.158011 7 H 0.194850 8 H 0.145595 9 H 0.152065 10 C -0.606977 11 C -0.019470 12 H 0.147643 13 H 0.149182 14 H 0.147108 15 S 1.215885 16 O -0.572243 17 O -0.691580 18 H 0.155232 19 H 0.192898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049214 3 C 0.103065 4 C -0.092763 5 C 0.005477 6 C -0.008829 10 C -0.219229 11 C 0.282870 15 S 1.215885 16 O -0.572243 17 O -0.691580 APT charges: 1 1 C -0.133482 2 C -0.242750 3 C 0.192379 4 C -0.109758 5 C -0.124434 6 C -0.241830 7 H 0.200805 8 H 0.180702 9 H 0.178505 10 C -0.813871 11 C 0.083830 12 H 0.170479 13 H 0.188373 14 H 0.113391 15 S 1.564273 16 O -0.781076 17 O -0.775146 18 H 0.131752 19 H 0.217875 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047220 2 C -0.064245 3 C 0.192379 4 C -0.109758 5 C 0.046045 6 C -0.053458 10 C -0.395191 11 C 0.328973 15 S 1.564273 16 O -0.781076 17 O -0.775146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4418 Y= -0.9268 Z= -2.6647 Tot= 3.1683 N-N= 3.431238559640D+02 E-N=-6.145787912571D+02 KE=-3.440770724339D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164586 -0.938731 2 O -1.103572 -1.088995 3 O -1.065812 -0.917321 4 O -1.003196 -0.996263 5 O -0.980777 -0.942757 6 O -0.920395 -0.884438 7 O -0.861069 -0.837725 8 O -0.810156 -0.726947 9 O -0.785167 -0.775381 10 O -0.706043 -0.673636 11 O -0.649433 -0.581850 12 O -0.616398 -0.549608 13 O -0.590188 -0.545433 14 O -0.587720 -0.554676 15 O -0.572351 -0.572014 16 O -0.545469 -0.494893 17 O -0.535342 -0.463333 18 O -0.526527 -0.505354 19 O -0.515155 -0.451722 20 O -0.487798 -0.437046 21 O -0.474581 -0.430450 22 O -0.468025 -0.415067 23 O -0.450904 -0.407501 24 O -0.445706 -0.378460 25 O -0.409661 -0.292060 26 O -0.396660 -0.290026 27 O -0.359012 -0.392930 28 O -0.348011 -0.387047 29 O -0.328902 -0.272191 30 V 0.004053 -0.286044 31 V 0.005499 -0.279948 32 V 0.010261 -0.112226 33 V 0.026746 -0.144379 34 V 0.049451 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130458 37 V 0.123306 -0.211522 38 V 0.137215 -0.203390 39 V 0.161653 -0.226205 40 V 0.170559 -0.208463 41 V 0.174441 -0.172417 42 V 0.178261 -0.223475 43 V 0.180072 -0.225884 44 V 0.185534 -0.201716 45 V 0.192956 -0.249397 46 V 0.200423 -0.249355 47 V 0.202210 -0.236750 48 V 0.206752 -0.196390 49 V 0.209259 -0.238114 50 V 0.210843 -0.180745 51 V 0.216922 -0.144817 52 V 0.220325 -0.229986 53 V 0.222542 -0.228577 54 V 0.226303 -0.190805 55 V 0.228716 -0.122998 56 V 0.233956 -0.106310 57 V 0.266733 -0.032244 Total kinetic energy from orbitals=-3.440770724340D+01 Exact polarizability: 119.839 0.605 102.521 -1.176 0.689 50.099 Approx polarizability: 87.920 -0.830 93.839 -2.994 0.624 44.302 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 --- -0.4771 -0.0889 -0.0810 1.1494 1.4585 2.9613 Low frequencies --- 28.0605 97.3024 141.4232 Diagonal vibrational polarizability: 183.1508741 48.6116724 58.4871332 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 -- 28.0599 97.3024 141.4232 Red. masses -- 4.1176 5.3558 2.9735 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6995 9.0465 11.4286 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 8 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 19 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5672 254.8580 294.4335 Red. masses -- 3.1012 3.3820 7.3326 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3669 3.3200 19.5619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 0.11 -0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 0.16 0.08 -0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 0.08 0.19 0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 -0.06 0.19 0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 -0.12 0.07 -0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 -0.02 -0.07 0.02 7 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 0.04 -0.01 0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 0.19 -0.16 0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 0.04 0.08 0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 0.03 0.07 0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 -0.24 0.06 -0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 -0.07 -0.19 0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 0.29 -0.16 0.05 15 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 0.03 0.03 0.07 16 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 -0.23 -0.18 -0.32 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 -0.03 -0.28 0.09 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 0.08 0.23 0.21 19 1 0.07 -0.05 -0.22 0.05 0.08 0.61 -0.06 0.11 0.17 7 8 9 A A A Frequencies -- 338.9998 393.0314 410.0953 Red. masses -- 5.8866 9.0065 2.4851 Frc consts -- 0.3986 0.8197 0.2462 IR Inten -- 20.3543 26.3211 12.1287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 8 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 12 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 17 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 19 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0785 454.8380 568.7215 Red. masses -- 6.2537 2.6997 6.2560 Frc consts -- 0.7039 0.3291 1.1922 IR Inten -- 21.6922 1.4217 1.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 16 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8711 639.1883 663.1211 Red. masses -- 6.2094 3.4263 5.8085 Frc consts -- 1.3786 0.8248 1.5049 IR Inten -- 36.0261 26.4282 68.0953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 0.02 -0.07 0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 -0.05 -0.02 -0.05 7 1 -0.05 0.06 0.02 -0.11 0.34 0.00 -0.12 0.21 -0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 0.05 -0.09 0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 -0.01 0.12 -0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 0.01 -0.03 0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 0.08 -0.08 -0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 0.05 -0.09 0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 -0.04 0.04 -0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 0.03 -0.23 0.06 15 16 0.13 0.02 -0.02 0.05 -0.10 0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 0.03 -0.32 0.17 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 0.46 -0.01 -0.02 19 1 -0.12 0.12 0.07 0.05 -0.15 -0.23 0.17 -0.11 -0.20 16 17 18 A A A Frequencies -- 747.0077 792.7640 828.0682 Red. masses -- 4.9320 1.2669 4.6022 Frc consts -- 1.6215 0.4691 1.8593 IR Inten -- 22.7592 47.7876 13.0781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.11 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8652 873.4644 897.5164 Red. masses -- 1.9682 2.7177 1.4063 Frc consts -- 0.8474 1.2216 0.6674 IR Inten -- 41.3057 16.6365 10.1567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.02 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 19 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8682 971.1841 984.4352 Red. masses -- 1.6088 1.7346 1.7164 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2854 8.7433 0.4743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 19 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0202 1070.2363 1092.8848 Red. masses -- 2.3485 5.3075 1.7030 Frc consts -- 1.5489 3.5818 1.1984 IR Inten -- 95.7875 124.2231 39.6388 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.03 -0.03 0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 7 1 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 19 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.6056 1151.5125 1155.3802 Red. masses -- 5.7596 1.2212 1.3544 Frc consts -- 4.2158 0.9540 1.0652 IR Inten -- 37.0871 4.8367 4.0775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4990 1204.4457 1234.9995 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2200 39.4283 44.0616 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.7000 1245.3252 1275.7751 Red. masses -- 1.1665 1.2192 1.4376 Frc consts -- 1.0613 1.1140 1.3786 IR Inten -- 19.1289 4.0998 45.8497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.05 -0.01 0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 7 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.31 0.00 -0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 -0.22 -0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1354 1304.3025 1347.7556 Red. masses -- 2.0726 1.3130 4.2123 Frc consts -- 2.0074 1.3160 4.5081 IR Inten -- 32.7562 16.5485 1.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 19 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8904 1535.4547 1645.0280 Red. masses -- 4.6874 4.9086 10.4031 Frc consts -- 6.0321 6.8184 16.5867 IR Inten -- 18.4544 35.5842 0.9420 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.18 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.5850 2647.8827 2663.4669 Red. masses -- 10.6779 1.0840 1.0861 Frc consts -- 17.0778 4.4780 4.5395 IR Inten -- 16.7035 51.2336 102.3044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.5665 2732.0811 2747.7446 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7578 IR Inten -- 65.5830 102.8483 26.3501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4771 2757.7622 2767.2910 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0452 205.8610 130.6646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.62 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.872112448.974372931.50775 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14883 0.73694 0.61564 Zero-point vibrational energy 355784.8 (Joules/Mol) 85.03460 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.37 140.00 203.48 324.54 366.68 (Kelvin) 423.62 487.74 565.48 590.03 628.86 654.41 818.26 883.22 919.65 954.08 1074.78 1140.61 1191.40 1229.96 1256.72 1291.32 1358.01 1397.32 1416.38 1522.25 1539.83 1572.42 1603.67 1656.77 1662.33 1672.57 1732.93 1776.89 1787.97 1791.74 1835.55 1844.70 1876.60 1939.12 2126.35 2209.17 2366.83 2370.50 3809.71 3832.13 3901.33 3930.85 3953.39 3960.20 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.880 Vibration 1 0.593 1.984 5.962 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136510D-45 -45.864836 -105.607687 Total V=0 0.292339D+17 16.465887 37.914106 Vib (Bot) 0.181409D-59 -59.741341 -137.559520 Vib (Bot) 1 0.737944D+01 0.868024 1.998698 Vib (Bot) 2 0.211026D+01 0.324336 0.746811 Vib (Bot) 3 0.143723D+01 0.157525 0.362716 Vib (Bot) 4 0.874849D+00 -0.058067 -0.133704 Vib (Bot) 5 0.764029D+00 -0.116890 -0.269149 Vib (Bot) 6 0.647917D+00 -0.188481 -0.433993 Vib (Bot) 7 0.548090D+00 -0.261148 -0.601316 Vib (Bot) 8 0.455792D+00 -0.341233 -0.785718 Vib (Bot) 9 0.431386D+00 -0.365133 -0.840751 Vib (Bot) 10 0.396433D+00 -0.401830 -0.925248 Vib (Bot) 11 0.375545D+00 -0.425338 -0.979377 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239767D+00 -0.620211 -1.428089 Vib (V=0) 0.388492D+03 2.589382 5.962272 Vib (V=0) 1 0.789636D+01 0.897427 2.066402 Vib (V=0) 2 0.266869D+01 0.426297 0.981586 Vib (V=0) 3 0.202172D+01 0.305720 0.703947 Vib (V=0) 4 0.150765D+01 0.178301 0.410553 Vib (V=0) 5 0.141309D+01 0.150171 0.345782 Vib (V=0) 6 0.131841D+01 0.120051 0.276427 Vib (V=0) 7 0.124189D+01 0.094083 0.216635 Vib (V=0) 8 0.117657D+01 0.070618 0.162603 Vib (V=0) 9 0.116037D+01 0.064598 0.148743 Vib (V=0) 10 0.113809D+01 0.056177 0.129352 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023053 0.053082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879004D+06 5.943991 13.686544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035980 -0.000036813 0.000030457 2 6 0.000067779 -0.000010857 -0.000012350 3 6 -0.000012377 0.000036877 -0.000015349 4 6 -0.000028796 -0.000037403 0.000009860 5 6 0.000053325 0.000000861 -0.000008650 6 6 -0.000024228 0.000053025 -0.000018304 7 1 0.000005570 0.000004764 -0.000008038 8 1 0.000005034 0.000003617 -0.000006026 9 1 -0.000010516 -0.000001249 -0.000003332 10 6 0.000007629 -0.000012646 0.000026393 11 6 0.000009373 0.000031126 0.000000213 12 1 -0.000006362 -0.000002833 0.000006077 13 1 0.000002466 -0.000006438 0.000006167 14 1 0.000001633 -0.000013873 0.000007458 15 16 0.000001294 0.000050644 -0.000021450 16 8 -0.000029658 -0.000057527 -0.000020015 17 8 0.000004026 0.000008629 0.000031070 18 1 0.000000867 -0.000014121 -0.000000050 19 1 -0.000011081 0.000004216 -0.000004130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067779 RMS 0.000023286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057619 RMS 0.000011316 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07472 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11173 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37868 0.40882 Eigenvalues --- 0.48196 0.49693 0.52484 0.53146 0.53978 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 66.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057610 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 0.00000 -0.00018 -0.00018 2.63290 R2 2.64546 0.00003 0.00000 0.00019 0.00019 2.64565 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66230 0.00003 0.00000 0.00018 0.00018 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65475 -0.00002 0.00000 -0.00017 -0.00017 2.65458 R7 2.81652 0.00002 0.00000 0.00000 0.00000 2.81652 R8 2.65751 0.00002 0.00000 0.00018 0.00018 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09684 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R14 3.44474 0.00002 0.00000 0.00016 0.00016 3.44490 R15 2.09413 0.00000 0.00000 -0.00003 -0.00003 2.09409 R16 2.10126 -0.00001 0.00000 -0.00002 -0.00002 2.10124 R17 2.69686 0.00000 0.00000 0.00004 0.00004 2.69690 R18 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R19 3.18890 -0.00006 0.00000 -0.00042 -0.00042 3.18848 R20 2.76661 -0.00003 0.00000 -0.00007 -0.00007 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08659 0.00001 0.00000 0.00017 0.00017 2.08676 A6 2.08789 -0.00001 0.00000 -0.00015 -0.00015 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05702 0.00001 0.00000 0.00005 0.00005 2.05707 A9 2.14553 -0.00001 0.00000 -0.00005 -0.00005 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15997 0.00000 0.00000 0.00009 0.00009 2.16006 A12 2.03663 -0.00001 0.00000 -0.00013 -0.00013 2.03651 A13 2.10887 -0.00001 0.00000 -0.00004 -0.00004 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08570 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00016 -0.00016 2.09642 A18 2.09717 0.00001 0.00000 0.00014 0.00014 2.09731 A19 1.91358 -0.00001 0.00000 -0.00010 -0.00010 1.91348 A20 1.98430 0.00000 0.00000 -0.00005 -0.00005 1.98425 A21 1.93629 0.00001 0.00000 0.00016 0.00016 1.93645 A22 1.87499 0.00000 0.00000 0.00004 0.00004 1.87503 A23 1.85340 0.00000 0.00000 0.00012 0.00012 1.85352 A24 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A25 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A26 2.00146 0.00000 0.00000 0.00011 0.00011 2.00157 A27 1.95183 0.00000 0.00000 0.00000 0.00000 1.95183 A28 1.88247 0.00000 0.00000 -0.00013 -0.00013 1.88234 A29 1.90879 0.00001 0.00000 0.00018 0.00018 1.90897 A30 1.78356 0.00000 0.00000 0.00000 0.00001 1.78357 A31 1.69643 0.00000 0.00000 0.00016 0.00016 1.69659 A32 1.87780 -0.00001 0.00000 -0.00012 -0.00012 1.87767 A33 1.91624 0.00000 0.00000 0.00015 0.00015 1.91639 A34 2.05563 0.00001 0.00000 0.00040 0.00040 2.05603 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.13881 0.00000 0.00000 -0.00003 -0.00003 3.13877 D3 -3.13924 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D5 -0.00159 0.00000 0.00000 -0.00027 -0.00027 -0.00185 D6 -3.14050 0.00000 0.00000 -0.00028 -0.00028 -3.14078 D7 3.13791 0.00000 0.00000 -0.00029 -0.00029 3.13762 D8 -0.00100 0.00000 0.00000 -0.00031 -0.00031 -0.00131 D9 -0.00057 0.00001 0.00000 0.00044 0.00044 -0.00014 D10 -3.12266 0.00001 0.00000 0.00070 0.00070 -3.12195 D11 -3.13913 0.00000 0.00000 0.00046 0.00046 -3.13867 D12 0.02197 0.00001 0.00000 0.00072 0.00072 0.02270 D13 0.00221 -0.00001 0.00000 -0.00057 -0.00057 0.00164 D14 3.11402 -0.00001 0.00000 -0.00061 -0.00061 3.11340 D15 3.12325 -0.00001 0.00000 -0.00085 -0.00085 3.12240 D16 -0.04813 -0.00001 0.00000 -0.00089 -0.00089 -0.04902 D17 1.42620 0.00000 0.00000 0.00059 0.00059 1.42680 D18 -2.75808 0.00000 0.00000 0.00054 0.00054 -2.75754 D19 -0.61538 -0.00001 0.00000 0.00042 0.00042 -0.61497 D20 -1.69510 0.00000 0.00000 0.00087 0.00087 -1.69423 D21 0.40380 0.00000 0.00000 0.00082 0.00082 0.40462 D22 2.54650 0.00000 0.00000 0.00069 0.00069 2.54719 D23 -0.00360 0.00000 0.00000 0.00030 0.00030 -0.00330 D24 3.13573 0.00000 0.00000 0.00033 0.00033 3.13606 D25 -3.11747 0.00000 0.00000 0.00033 0.00033 -3.11714 D26 0.02186 0.00000 0.00000 0.00036 0.00036 0.02222 D27 -1.89713 0.00000 0.00000 0.00011 0.00011 -1.89702 D28 0.23493 0.00000 0.00000 -0.00009 -0.00009 0.23484 D29 2.25508 0.00000 0.00000 -0.00001 -0.00001 2.25507 D30 1.21545 0.00000 0.00000 0.00007 0.00007 1.21553 D31 -2.93567 0.00000 0.00000 -0.00013 -0.00013 -2.93580 D32 -0.91552 0.00000 0.00000 -0.00005 -0.00005 -0.91557 D33 0.00328 0.00000 0.00000 0.00012 0.00012 0.00340 D34 -3.14100 0.00000 0.00000 0.00014 0.00014 -3.14086 D35 -3.13605 0.00000 0.00000 0.00010 0.00010 -3.13596 D36 0.00285 0.00000 0.00000 0.00011 0.00011 0.00297 D37 -0.79642 0.00000 0.00000 -0.00004 -0.00004 -0.79647 D38 1.18380 0.00000 0.00000 0.00014 0.00014 1.18395 D39 1.32412 0.00000 0.00000 -0.00017 -0.00017 1.32395 D40 -2.97884 0.00000 0.00000 0.00002 0.00002 -2.97883 D41 -2.96123 0.00000 0.00000 -0.00009 -0.00009 -2.96132 D42 -0.98101 0.00000 0.00000 0.00009 0.00009 -0.98091 D43 -0.84844 0.00000 0.00000 0.00087 0.00087 -0.84757 D44 1.30863 -0.00001 0.00000 0.00065 0.00065 1.30928 D45 -2.96368 0.00000 0.00000 0.00080 0.00080 -2.96287 D46 1.06532 -0.00001 0.00000 -0.00078 -0.00078 1.06454 D47 -0.88360 0.00000 0.00000 -0.00075 -0.00075 -0.88435 Item Value Threshold Converged? 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LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:30:27 2018.