Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12740. 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=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.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 2.81786 -1.07099 0.0651 C 1.5862 -1.3916 0.63653 C 0.53583 -0.45918 0.6236 C 0.72857 0.80037 0.02484 C 1.96905 1.10907 -0.55403 C 3.01073 0.18085 -0.53059 H -0.96163 -0.27028 2.1566 H 3.62858 -1.79812 0.07723 H 1.43664 -2.37055 1.08813 C -0.78855 -0.80195 1.20234 C -0.35711 1.83624 0.00132 H 2.12096 2.0776 -1.02941 H 3.97013 0.42744 -0.98152 H -0.3291 2.45975 0.92081 O -1.70079 1.33608 -0.04335 S -2.08521 -0.29031 0.0074 O -1.8078 -0.97982 -1.24779 H -0.28662 2.49385 -0.89095 H -0.88977 -1.87883 1.42337 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(10,16) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.104 estimate D2E/DX2 ! ! R16 R(11,14) 1.1113 estimate D2E/DX2 ! ! R17 R(11,15) 1.4344 estimate D2E/DX2 ! ! R18 R(11,18) 1.1107 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(16,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0997 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9469 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9524 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2572 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.865 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8765 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6982 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6625 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.618 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.556 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6773 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7628 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4397 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9203 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6394 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9469 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0279 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0237 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3932 estimate D2E/DX2 ! ! A20 A(3,10,16) 108.1674 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.6349 estimate D2E/DX2 ! ! A22 A(7,10,16) 108.4847 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3686 estimate D2E/DX2 ! ! A24 A(16,10,19) 109.7172 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8581 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.942 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.0464 estimate D2E/DX2 ! ! A28 A(14,11,15) 104.182 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3238 estimate D2E/DX2 ! ! A30 A(15,11,18) 103.9391 estimate D2E/DX2 ! ! A31 A(11,15,16) 123.6145 estimate D2E/DX2 ! ! A32 A(10,16,15) 97.3797 estimate D2E/DX2 ! ! A33 A(10,16,17) 107.0969 estimate D2E/DX2 ! ! A34 A(15,16,17) 112.9517 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3193 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2668 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9493 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3632 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0612 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6193 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5688 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) 178.6272 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2734 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9589 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0715 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.209 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2608 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4586 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 107.6002 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -133.2604 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -11.8246 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -74.0839 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 45.0555 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 166.4913 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4522 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.277 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8493 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 87.5881 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -30.8965 estimate D2E/DX2 ! ! D29 D(3,4,11,18) -149.9762 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -91.6979 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 149.8174 estimate D2E/DX2 ! ! D32 D(5,4,11,18) 30.7377 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9932 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2814 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -59.2814 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 57.5412 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 61.682 estimate D2E/DX2 ! ! D40 D(7,10,16,17) 178.5045 estimate D2E/DX2 ! ! D41 D(19,10,16,15) 177.4967 estimate D2E/DX2 ! ! D42 D(19,10,16,17) -65.6808 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 3.1463 estimate D2E/DX2 ! ! D44 D(14,11,15,16) -118.9493 estimate D2E/DX2 ! ! D45 D(18,11,15,16) 126.57 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 37.4392 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -74.695 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 2.817862 -1.070990 0.065103 2 6 0 1.586202 -1.391598 0.636533 3 6 0 0.535825 -0.459184 0.623597 4 6 0 0.728573 0.800365 0.024837 5 6 0 1.969046 1.109070 -0.554027 6 6 0 3.010735 0.180851 -0.530589 7 1 0 -0.961634 -0.270276 2.156604 8 1 0 3.628582 -1.798117 0.077229 9 1 0 1.436640 -2.370549 1.088134 10 6 0 -0.788547 -0.801952 1.202336 11 6 0 -0.357111 1.836243 0.001315 12 1 0 2.120963 2.077600 -1.029410 13 1 0 3.970126 0.427438 -0.981520 14 1 0 -0.329097 2.459748 0.920805 15 8 0 -1.700792 1.336078 -0.043345 16 16 0 -2.085213 -0.290308 0.007396 17 8 0 -1.807800 -0.979820 -1.247792 18 1 0 -0.286620 2.493852 -0.890950 19 1 0 -0.889774 -1.878826 1.423372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395101 0.000000 3 C 2.427739 1.404584 0.000000 4 C 2.805124 2.431954 1.407881 0.000000 5 C 2.420015 2.795951 2.429062 1.403266 0.000000 6 C 1.399698 2.421583 2.804812 2.429107 1.395441 7 H 4.393189 3.171663 2.151321 2.923611 4.223624 8 H 1.089095 2.156246 3.414148 3.894214 3.406506 9 H 2.154813 1.088420 2.163464 3.418575 3.884314 10 C 3.791024 2.511424 1.485392 2.501115 3.786969 11 C 4.305407 3.820854 2.540385 1.500769 2.499638 12 H 3.405473 3.885443 3.417655 2.163681 1.089550 13 H 2.160652 3.407357 3.893189 3.414600 2.156779 14 H 4.806422 4.310690 3.058854 2.162169 3.046461 15 O 5.120935 4.325134 2.944526 2.488665 3.712148 16 S 4.965173 3.884320 2.697789 3.017824 4.325560 17 O 4.809236 3.903779 3.043967 3.349900 4.371423 18 H 4.822856 4.575739 3.419165 2.176507 2.668177 19 H 4.030392 2.643287 2.165030 3.428267 4.583719 6 7 8 9 10 6 C 0.000000 7 H 4.817078 0.000000 8 H 2.160438 5.265756 0.000000 9 H 3.407005 3.362215 2.480769 0.000000 10 C 4.289927 1.106014 4.665752 2.724885 0.000000 11 C 3.790202 3.073783 5.394449 4.700619 2.930642 12 H 2.153642 5.016534 4.303341 4.973763 4.662377 13 H 1.088382 5.887010 2.488111 4.304736 5.378252 14 H 4.295858 3.062733 5.874033 5.145638 3.305910 15 O 4.875494 2.822499 6.183845 4.986262 2.637249 16 S 5.145882 2.425268 5.909807 4.230703 1.836029 17 O 5.007975 3.579017 5.655046 4.232856 2.659632 18 H 4.043808 4.169368 5.889582 5.527096 3.936509 19 H 4.824335 1.769245 4.715311 2.401328 1.103975 11 12 13 14 15 11 C 0.000000 12 H 2.694717 0.000000 13 H 4.655714 2.478857 0.000000 14 H 1.111308 3.154706 5.121762 0.000000 15 O 1.434447 4.015967 5.819374 2.018357 0.000000 16 S 2.740181 4.936990 6.177398 3.388372 1.671971 17 O 3.405140 4.983040 5.952790 4.326662 2.612571 18 H 1.110655 2.447221 4.732669 1.812574 2.014636 19 H 4.013442 5.543824 5.892452 4.403426 3.625551 16 17 18 19 16 S 0.000000 17 O 1.458726 0.000000 18 H 3.434168 3.808900 0.000000 19 H 2.440789 2.964136 4.983994 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 -2.823570 -0.914070 0.155641 2 6 0 -1.609120 -1.421624 -0.306753 3 6 0 -0.509679 -0.567392 -0.492156 4 6 0 -0.635834 0.804655 -0.202848 5 6 0 -1.859758 1.302820 0.269380 6 6 0 -2.950257 0.449787 0.443738 7 1 0 1.001295 -0.815784 -2.003260 8 1 0 -3.672556 -1.581136 0.298376 9 1 0 -1.511364 -2.484819 -0.518216 10 6 0 0.796167 -1.102990 -0.955071 11 6 0 0.504445 1.760017 -0.401222 12 1 0 -1.960515 2.361504 0.506346 13 1 0 -3.896435 0.843427 0.810304 14 1 0 0.513637 2.154940 -1.439950 15 8 0 1.818794 1.214441 -0.221019 16 16 0 2.114446 -0.397451 0.110462 17 8 0 1.795495 -0.763091 1.486128 18 1 0 0.466609 2.608642 0.314292 19 1 0 0.839515 -2.205569 -0.920416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722272 0.7881122 0.6593407 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335773824828 -1.727342393646 0.294118958802 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 -3.040795632798 -2.686480378526 -0.579678412647 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 -0.963154655596 -1.072216354831 -0.930039609026 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 -1.201552281449 1.520578032000 -0.383326614105 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 -3.514432376988 2.461972577448 0.509054600699 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 -5.575178147344 0.849973470388 0.838542979793 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 1.892174236727 -1.541609021376 -3.785612919675 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 -6.940125459514 -2.987913791199 0.563848987383 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 -2.856064979221 -4.695628338671 -0.979287180092 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 1.504537554116 -2.084349037440 -1.804821935299 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 0.953263471380 3.325950871827 -0.758199559349 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 -3.704837292972 4.462596497768 0.956855607596 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 -7.363194255545 1.593846085863 1.531252229253 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 0.970633504372 4.072246893861 -2.721111667765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.437021738518 2.294961007725 -0.417664483734 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 S16 Shell 16 SPD 6 bf 43 - 51 3.995724120442 -0.751073606940 0.208741991198 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 O17 Shell 17 SP 6 bf 52 - 55 3.392994315551 -1.442033196081 2.808375645785 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 0.881762472830 4.929618450173 0.593926275435 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 1.586452774734 -4.167922281849 -1.739334940904 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 344.5153364444 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) = -0.772099200750E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-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 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 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 0.24177 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 1 1 C 1S 0.03877 0.31541 -0.19843 -0.10284 0.37639 2 1PX 0.02193 0.09702 -0.04157 0.05714 0.03210 3 1PY 0.00956 0.07478 -0.03666 -0.10402 0.00182 4 1PZ -0.00437 -0.01678 0.00614 -0.03641 -0.00977 5 2 C 1S 0.07678 0.32297 -0.16508 0.21090 0.25491 6 1PX 0.03218 -0.00438 0.03382 0.14500 -0.12133 7 1PY 0.03037 0.12374 -0.04251 0.00396 0.00506 8 1PZ -0.00084 0.02149 -0.01826 -0.04448 0.03820 9 3 C 1S 0.19454 0.34957 -0.04123 0.38888 -0.09632 10 1PX 0.05638 -0.10116 0.08500 0.08819 -0.08687 11 1PY 0.01967 0.05662 0.05000 -0.11838 -0.14879 12 1PZ 0.00797 0.03380 -0.01972 -0.05004 0.00394 13 4 C 1S 0.15488 0.37769 0.06919 -0.05814 -0.39549 14 1PX 0.04274 -0.07705 0.13679 0.08758 -0.02965 15 1PY -0.03901 -0.05921 0.06418 -0.17611 -0.08993 16 1PZ -0.00761 0.00820 -0.02402 -0.06264 0.00664 17 5 C 1S 0.05696 0.34205 -0.09836 -0.30890 -0.19505 18 1PX 0.02429 0.02681 0.05761 0.04196 -0.16315 19 1PY -0.02305 -0.11715 0.05818 0.02389 -0.04633 20 1PZ -0.00957 -0.03180 -0.00511 -0.00845 0.04526 21 6 C 1S 0.03571 0.31783 -0.18342 -0.29501 0.18309 22 1PX 0.02043 0.11110 -0.03772 -0.04992 -0.04415 23 1PY -0.00580 -0.04055 0.03609 -0.03475 -0.14211 24 1PZ -0.00691 -0.04201 0.01858 0.00899 -0.01203 25 7 H 1S 0.08258 0.03725 0.02932 0.18718 -0.02679 26 8 H 1S 0.00834 0.08982 -0.06506 -0.03927 0.15808 27 9 H 1S 0.02611 0.09302 -0.05303 0.10823 0.10438 28 10 C 1S 0.23712 0.08122 0.03026 0.44594 -0.06261 29 1PX 0.02373 -0.08406 0.00718 -0.09484 0.03075 30 1PY 0.05886 0.02475 0.04056 0.01500 -0.02363 31 1PZ 0.07844 -0.00228 -0.01662 0.01392 -0.00405 32 11 C 1S 0.13840 0.17019 0.36040 -0.16175 -0.27351 33 1PX 0.03386 -0.04595 0.14919 -0.02097 0.20560 34 1PY -0.07554 -0.04639 -0.08138 -0.02183 -0.00200 35 1PZ 0.01618 0.00654 0.01605 -0.02695 0.00379 36 12 H 1S 0.01623 0.10328 -0.01905 -0.13360 -0.10106 37 13 H 1S 0.00740 0.09045 -0.05952 -0.11853 0.07475 38 14 H 1S 0.04503 0.06657 0.13794 -0.06165 -0.12116 39 15 O 1S 0.28676 0.04785 0.62557 -0.17012 0.43315 40 1PX -0.06856 -0.05931 -0.19122 0.05578 0.05896 41 1PY -0.12482 0.03423 -0.00034 -0.04996 -0.09652 42 1PZ 0.03425 -0.02233 -0.02789 -0.01733 0.01978 43 16 S 1S 0.57344 -0.16792 -0.05313 0.02664 0.08316 44 1PX -0.18066 0.00704 -0.02525 -0.06855 0.01274 45 1PY 0.00915 0.03223 0.17726 -0.05010 0.14030 46 1PZ 0.17275 -0.12588 -0.18242 -0.16483 -0.05021 47 1D 0 0.04644 -0.02786 -0.04173 -0.02205 -0.01826 48 1D+1 -0.00802 0.01164 0.01764 0.02247 0.00242 49 1D-1 -0.03032 0.01486 0.01049 0.01858 -0.00607 50 1D+2 -0.01173 0.00534 -0.01146 0.00944 -0.02365 51 1D-2 0.00446 -0.00418 -0.01566 0.00950 -0.00717 52 17 O 1S 0.47866 -0.25608 -0.33201 -0.23454 -0.09921 53 1PX 0.03297 -0.02936 -0.03626 -0.03361 -0.00040 54 1PY 0.07706 -0.02914 -0.00911 -0.03136 0.01707 55 1PZ -0.26292 0.10948 0.11421 0.04295 0.01594 56 18 H 1S 0.04194 0.06476 0.13038 -0.08937 -0.12502 57 19 H 1S 0.08333 0.02788 -0.00768 0.19465 -0.01528 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 1 1 C 1S 0.16988 0.27186 0.26244 -0.05539 0.20892 2 1PX 0.10192 -0.13742 -0.02771 0.15720 -0.07410 3 1PY -0.15998 0.06582 -0.10314 -0.21822 -0.12488 4 1PZ -0.06098 0.05358 -0.00964 -0.08693 -0.00473 5 2 C 1S 0.34554 -0.12294 -0.03918 0.32051 -0.14930 6 1PX -0.05208 -0.13261 -0.23155 -0.06165 -0.21540 7 1PY -0.00055 -0.06397 0.00270 -0.18307 -0.01256 8 1PZ 0.01350 0.02906 0.07554 -0.01229 0.05113 9 3 C 1S 0.07492 -0.19302 -0.16124 -0.25307 -0.12624 10 1PX -0.15117 0.19073 -0.00129 -0.08270 0.11634 11 1PY -0.03962 -0.07808 0.20594 -0.26100 0.12340 12 1PZ 0.03224 -0.07520 0.05509 -0.01389 -0.05462 13 4 C 1S 0.02667 -0.18254 0.23768 -0.13993 0.16361 14 1PX 0.12861 0.17101 0.06494 -0.14601 -0.15112 15 1PY 0.00843 0.14588 0.07420 0.30331 0.05243 16 1PZ -0.04355 -0.03744 -0.00941 0.10261 0.05275 17 5 C 1S -0.30933 -0.13754 -0.13245 0.31341 0.11183 18 1PX 0.11910 -0.12387 0.21331 0.04142 0.23508 19 1PY 0.02667 0.02524 -0.00369 0.18038 0.01845 20 1PZ -0.03192 0.04039 -0.06720 0.02103 -0.07042 21 6 C 1S -0.28325 0.24962 -0.17785 -0.18810 -0.20468 22 1PX -0.04487 -0.12302 -0.02665 0.12727 0.08331 23 1PY -0.14700 -0.12006 -0.20095 0.17256 -0.14028 24 1PZ -0.01336 0.01472 -0.02879 -0.00641 -0.05253 25 7 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08224 0.16478 0.16597 -0.02452 0.17947 27 9 H 1S 0.15215 -0.02692 -0.04100 0.24965 -0.07714 28 10 C 1S -0.26093 0.32741 -0.12666 0.09282 0.24587 29 1PX -0.08942 0.08034 0.17926 0.12724 0.02550 30 1PY -0.02482 -0.04389 0.10273 -0.13032 -0.09309 31 1PZ 0.00392 -0.04207 0.05283 -0.02629 -0.19545 32 11 C 1S 0.29787 0.32569 0.02522 0.07281 -0.19852 33 1PX 0.03507 0.01377 -0.24015 -0.03422 0.01501 34 1PY 0.03576 0.08802 -0.06861 0.12857 -0.10317 35 1PZ -0.00678 -0.03945 0.00178 0.02830 0.04925 36 12 H 1S -0.13455 -0.03365 -0.08262 0.24653 0.03864 37 13 H 1S -0.13804 0.15175 -0.11407 -0.11382 -0.18172 38 14 H 1S 0.13885 0.18011 -0.00252 0.04493 -0.14351 39 15 O 1S -0.03996 -0.24067 -0.19234 -0.00982 0.20685 40 1PX -0.14976 -0.16745 0.10768 0.03659 0.05970 41 1PY 0.20095 0.15142 -0.28471 -0.01871 0.09286 42 1PZ -0.02203 -0.06611 0.04778 0.01342 -0.01955 43 16 S 1S -0.22251 0.00795 0.35017 0.15170 -0.29713 44 1PX 0.05613 -0.07152 -0.02060 0.00509 -0.00106 45 1PY -0.06068 -0.17856 0.09491 -0.02703 -0.02839 46 1PZ 0.18552 -0.07071 -0.11451 -0.05799 -0.01112 47 1D 0 0.02963 0.01204 -0.02341 -0.00319 0.00671 48 1D+1 -0.02318 0.01483 0.01149 0.00597 0.00561 49 1D-1 -0.01074 0.01951 0.00230 0.00735 0.00313 50 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 51 1D-2 -0.00425 0.01285 -0.00615 0.00658 0.00745 52 17 O 1S 0.29130 -0.02803 -0.32225 -0.11925 0.30773 53 1PX 0.02086 -0.01790 0.00583 0.01219 -0.03202 54 1PY 0.00053 -0.04206 0.04359 -0.00285 -0.06210 55 1PZ -0.00102 -0.01521 -0.08313 -0.04578 0.17364 56 18 H 1S 0.13757 0.16294 -0.01143 0.10594 -0.12050 57 19 H 1S -0.10165 0.17166 -0.11244 0.12374 0.16662 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 1 1 C 1S -0.01634 -0.04388 0.06577 -0.14786 0.07918 2 1PX 0.22502 0.03867 -0.20318 0.18041 0.23943 3 1PY 0.13189 0.28165 0.05824 0.11922 0.02065 4 1PZ -0.03986 0.01508 0.11114 -0.00572 -0.06160 5 2 C 1S -0.05143 -0.00937 -0.09750 0.13771 -0.03230 6 1PX -0.07159 0.15489 0.18486 -0.02257 -0.17061 7 1PY 0.23883 0.15516 0.04428 -0.19475 0.21829 8 1PZ 0.07873 -0.06574 0.01978 0.01287 0.09276 9 3 C 1S -0.07896 -0.03192 0.09513 -0.20775 0.04349 10 1PX -0.16264 -0.18178 0.04136 -0.06414 0.13269 11 1PY 0.08485 -0.15912 -0.16553 0.03853 -0.02838 12 1PZ 0.10257 -0.07622 0.10423 0.10118 -0.04467 13 4 C 1S -0.06495 -0.00210 0.01739 0.16366 -0.19078 14 1PX -0.20312 -0.11457 -0.07730 0.15208 0.15257 15 1PY -0.14761 0.17604 0.05828 0.09799 -0.03128 16 1PZ 0.05713 -0.03213 0.22033 0.10880 0.04611 17 5 C 1S 0.00093 -0.12168 0.00743 -0.13423 0.03495 18 1PX 0.01966 0.13021 0.21930 0.02444 -0.20413 19 1PY -0.24667 -0.14398 0.06651 -0.25648 0.05547 20 1PZ -0.04391 -0.11200 0.03042 0.01173 0.12426 21 6 C 1S -0.07063 0.06364 -0.04056 0.15696 -0.04734 22 1PX 0.28189 -0.00399 -0.09844 -0.02956 0.26680 23 1PY -0.09112 -0.20541 -0.17922 0.03640 0.00391 24 1PZ -0.09962 -0.06053 0.04071 0.05132 -0.05668 25 7 H 1S 0.01103 0.12630 -0.18954 0.04478 0.10869 26 8 H 1S -0.17747 -0.15616 0.12539 -0.22499 -0.10382 27 9 H 1S -0.18724 -0.08278 -0.06591 0.20290 -0.19404 28 10 C 1S 0.02796 0.04666 0.00634 0.02166 0.05162 29 1PX 0.25743 -0.01513 -0.13110 0.19402 -0.12623 30 1PY -0.07229 -0.18374 -0.18430 -0.16193 0.24069 31 1PZ 0.03624 -0.21967 0.22673 -0.06382 -0.09518 32 11 C 1S -0.00887 0.10821 -0.03852 0.00490 0.06933 33 1PX 0.26721 -0.22732 0.04023 -0.07655 -0.02013 34 1PY 0.09815 0.26279 0.11239 -0.28910 0.10219 35 1PZ -0.03275 -0.06233 0.41944 0.29202 0.28504 36 12 H 1S -0.16146 -0.17346 0.04366 -0.24544 0.09358 37 13 H 1S -0.23488 -0.02916 0.00254 0.12004 -0.19932 38 14 H 1S 0.03715 0.15833 -0.25536 -0.25927 -0.12159 39 15 O 1S -0.01752 0.08723 0.04459 -0.05743 -0.12718 40 1PX -0.16921 0.37072 -0.02361 -0.22138 -0.08422 41 1PY 0.26658 -0.14073 0.18272 -0.10668 -0.15120 42 1PZ -0.10887 0.07145 0.29417 0.16640 0.28271 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1S 0.00000 0.00000 1.83437 44 1PX 0.00000 0.00000 0.00000 1.07473 45 1PY 0.00000 0.00000 0.00000 0.00000 0.73859 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1PZ 0.76693 47 1D 0 0.00000 0.09151 48 1D+1 0.00000 0.00000 0.09340 49 1D-1 0.00000 0.00000 0.00000 0.10803 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.05194 51 1D-2 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 1D-2 0.01775 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77189 54 1PY 0.00000 0.00000 0.00000 1.65150 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36784 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 0.85356 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02438 3 1PY 1.00491 4 1PZ 0.97660 5 2 C 1S 1.10822 6 1PX 0.98560 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07874 10 1PX 0.92137 11 1PY 0.94389 12 1PZ 0.95550 13 4 C 1S 1.10108 14 1PX 0.98442 15 1PY 0.98573 16 1PZ 1.04006 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06045 20 1PZ 0.98890 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02284 25 7 H 1S 0.80711 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18799 31 1PZ 1.17275 32 11 C 1S 1.09685 33 1PX 0.80116 34 1PY 0.99352 35 1PZ 1.11944 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.86073 39 15 O 1S 1.86245 40 1PX 1.38009 41 1PY 1.46556 42 1PZ 1.87776 43 16 S 1S 1.83437 44 1PX 1.07473 45 1PY 0.73859 46 1PZ 0.76693 47 1D 0 0.09151 48 1D+1 0.09340 49 1D-1 0.10803 50 1D+2 0.05194 51 1D-2 0.01775 52 17 O 1S 1.88394 53 1PX 1.77189 54 1PY 1.65150 55 1PZ 1.36784 56 18 H 1S 0.85356 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111165 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 3.899498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111304 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125226 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164434 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.807111 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 0.846207 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609075 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010972 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860730 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585868 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.777244 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853558 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810780 Mulliken charges: 1 1 C -0.111165 2 C -0.194254 3 C 0.100502 4 C -0.111304 5 C -0.125226 6 C -0.164434 7 H 0.192889 8 H 0.145570 9 H 0.153793 10 C -0.609075 11 C -0.010972 12 H 0.147115 13 H 0.149908 14 H 0.139270 15 O -0.585868 16 S 1.222756 17 O -0.675167 18 H 0.146442 19 H 0.189220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034405 2 C -0.040462 3 C 0.100502 4 C -0.111304 5 C 0.021889 6 C -0.014526 10 C -0.226965 11 C 0.274739 15 O -0.585868 16 S 1.222756 17 O -0.675167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6188 Y= 0.1588 Z= -3.7732 Tot= 3.8269 N-N= 3.445153364444D+02 E-N=-6.173527029692D+02 KE=-3.445375257127D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160612 -0.946809 2 O -1.103383 -1.079050 3 O -1.066606 -0.930351 4 O -0.999376 -0.990465 5 O -0.981920 -0.939564 6 O -0.920231 -0.884583 7 O -0.864856 -0.843789 8 O -0.808208 -0.729557 9 O -0.784477 -0.773754 10 O -0.704602 -0.677321 11 O -0.649154 -0.585665 12 O -0.614000 -0.546828 13 O -0.605512 -0.563894 14 O -0.579893 -0.574261 15 O -0.567274 -0.527939 16 O -0.547350 -0.484179 17 O -0.528224 -0.507396 18 O -0.526372 -0.456205 19 O -0.514895 -0.487275 20 O -0.490340 -0.426839 21 O -0.477013 -0.449580 22 O -0.468106 -0.387540 23 O -0.447665 -0.433656 24 O -0.439972 -0.360035 25 O -0.406694 -0.299226 26 O -0.398218 -0.294324 27 O -0.359301 -0.384736 28 O -0.351564 -0.381436 29 O -0.323503 -0.280621 30 V 0.000636 -0.244991 31 V 0.004609 -0.274512 32 V 0.011889 -0.160557 33 V 0.030053 -0.154375 34 V 0.053171 -0.121447 35 V 0.090120 -0.236934 36 V 0.115156 -0.137751 37 V 0.123883 -0.211233 38 V 0.138621 -0.195347 39 V 0.160814 -0.229683 40 V 0.169833 -0.217459 41 V 0.174435 -0.173053 42 V 0.178790 -0.214513 43 V 0.181037 -0.221548 44 V 0.188140 -0.220733 45 V 0.193079 -0.243373 46 V 0.200373 -0.248422 47 V 0.202287 -0.261638 48 V 0.209568 -0.247685 49 V 0.211050 -0.232272 50 V 0.216523 -0.130329 51 V 0.220709 -0.229564 52 V 0.222611 -0.147356 53 V 0.223792 -0.208094 54 V 0.227153 -0.189566 55 V 0.237551 -0.121036 56 V 0.241772 -0.103811 57 V 0.274397 -0.031708 Total kinetic energy from orbitals=-3.445375257127D+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 0.000059320 0.000033802 0.000098763 2 6 0.000042380 0.000026598 0.000033224 3 6 0.000020321 -0.000043170 -0.000045224 4 6 -0.000026713 -0.000000100 -0.000070472 5 6 0.000027443 -0.000037804 -0.000017962 6 6 0.000033934 0.000034130 0.000064206 7 1 0.000004850 -0.000022245 -0.000015728 8 1 -0.000002856 0.000014126 0.000014333 9 1 0.000003261 0.000005355 0.000004415 10 6 0.000014068 -0.000083575 -0.000065942 11 6 -0.000134826 0.000024595 -0.000184358 12 1 0.000001832 -0.000005887 -0.000002655 13 1 -0.000000675 0.000005048 0.000010829 14 1 -0.000021245 -0.000099703 -0.000211613 15 8 0.000217764 0.000118280 0.000248678 16 16 -0.000073599 -0.000019905 0.000051943 17 8 -0.000108751 0.000198161 -0.000022315 18 1 -0.000058522 -0.000154042 0.000127827 19 1 0.000002014 0.000006338 -0.000017951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248678 RMS 0.000082194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262601 RMS 0.000093565 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 --- 0.01076 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05770 0.06619 0.07164 Eigenvalues --- 0.08011 0.09315 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21049 0.21782 0.22000 0.22649 0.23133 Eigenvalues --- 0.24053 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 0.45262 0.45801 0.46253 Eigenvalues --- 0.92146 RFO step: Lambda=-2.12759897D-05 EMin= 1.07633245D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688037 RMS(Int)= 0.00002369 Iteration 2 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 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 2.63634 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65428 0.00003 0.00000 0.00012 0.00012 2.65440 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R6 2.66051 -0.00002 0.00000 0.00021 0.00021 2.66072 R7 2.80698 0.00007 0.00000 0.00039 0.00039 2.80738 R8 2.65179 0.00003 0.00000 0.00012 0.00012 2.65191 R9 2.83604 0.00001 0.00000 0.00005 0.00005 2.83610 R10 2.63700 0.00000 0.00000 -0.00006 -0.00006 2.63694 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.09006 -0.00003 0.00000 -0.00008 -0.00008 2.08999 R14 3.46959 0.00010 0.00000 0.00050 0.00050 3.47010 R15 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R16 2.10007 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R17 2.71071 -0.00023 0.00000 -0.00075 -0.00075 2.70996 R18 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09823 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75649 A1 2.09613 0.00000 0.00000 -0.00009 -0.00009 2.09604 A2 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09361 A4 2.09888 0.00001 0.00000 0.00031 0.00031 2.09919 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09224 0.00000 0.00000 -0.00014 -0.00014 2.09210 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10596 0.00008 0.00000 -0.00063 -0.00063 2.10533 A9 2.08773 -0.00007 0.00000 0.00100 0.00099 2.08872 A10 2.08665 0.00000 0.00000 -0.00016 -0.00016 2.08648 A11 2.12367 -0.00007 0.00000 0.00071 0.00070 2.12437 A12 2.07280 0.00007 0.00000 -0.00060 -0.00060 2.07220 A13 2.10207 0.00001 0.00000 0.00028 0.00028 2.10235 A14 2.09300 0.00000 0.00000 -0.00011 -0.00011 2.09289 A15 2.08810 -0.00001 0.00000 -0.00016 -0.00016 2.08794 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 1.94418 -0.00007 0.00000 -0.00113 -0.00112 1.94306 A20 1.88788 0.00022 0.00000 0.00291 0.00290 1.89078 A21 1.96585 -0.00005 0.00000 -0.00012 -0.00012 1.96573 A22 1.89342 -0.00018 0.00000 -0.00164 -0.00163 1.89178 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.91493 0.00005 0.00000 0.00035 0.00036 1.91528 A25 1.93484 -0.00010 0.00000 -0.00091 -0.00090 1.93393 A26 2.02357 0.00023 0.00000 0.00176 0.00175 2.02532 A27 1.95558 0.00004 0.00000 0.00049 0.00049 1.95607 A28 1.81832 -0.00017 0.00000 -0.00132 -0.00131 1.81700 A29 1.90806 0.00001 0.00000 -0.00019 -0.00019 1.90787 A30 1.81408 -0.00003 0.00000 0.00006 0.00007 1.81415 A31 2.15748 0.00002 0.00000 0.00045 0.00044 2.15792 A32 1.69960 -0.00009 0.00000 0.00057 0.00056 1.70016 A33 1.86919 0.00026 0.00000 0.00175 0.00175 1.87094 A34 1.97138 -0.00016 0.00000 -0.00118 -0.00118 1.97020 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00246 -0.00803 D2 3.12880 0.00000 0.00000 0.00069 0.00069 3.12948 D3 -3.14071 -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 -0.00024 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13407 0.00000 0.00000 0.00045 0.00045 3.13452 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 3.11763 0.00008 0.00000 0.00619 0.00619 3.12382 D11 -3.12891 -0.00002 0.00000 -0.00179 -0.00179 -3.13070 D12 -0.01674 0.00002 0.00000 0.00304 0.00304 -0.01369 D13 0.00125 0.00003 0.00000 0.00135 0.00134 0.00259 D14 -3.12779 0.00008 0.00000 0.00623 0.00623 -3.12156 D15 -3.11124 -0.00001 0.00000 -0.00341 -0.00341 -3.11465 D16 0.04291 0.00004 0.00000 0.00147 0.00147 0.04438 D17 1.87798 -0.00011 0.00000 -0.01081 -0.01081 1.86717 D18 -2.32583 -0.00024 0.00000 -0.01166 -0.01166 -2.33749 D19 -0.20638 -0.00006 0.00000 -0.00928 -0.00928 -0.21566 D20 -1.29301 -0.00007 0.00000 -0.00601 -0.00601 -1.29901 D21 0.78637 -0.00020 0.00000 -0.00685 -0.00685 0.77952 D22 2.90582 -0.00002 0.00000 -0.00447 -0.00448 2.90135 D23 -0.00789 -0.00008 0.00000 -0.00298 -0.00298 -0.01087 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12963 D25 3.12151 -0.00013 0.00000 -0.00771 -0.00771 3.11380 D26 -0.02481 -0.00005 0.00000 -0.00408 -0.00407 -0.02888 D27 1.52870 0.00003 0.00000 0.00559 0.00559 1.53429 D28 -0.53925 0.00017 0.00000 0.00678 0.00678 -0.53246 D29 -2.61758 0.00001 0.00000 0.00503 0.00503 -2.61255 D30 -1.60043 0.00009 0.00000 0.01043 0.01043 -1.59000 D31 2.61481 0.00022 0.00000 0.01162 0.01162 2.62643 D32 0.53647 0.00006 0.00000 0.00987 0.00987 0.54634 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14147 0.00006 0.00000 0.00240 0.00240 -3.13907 D35 -3.12905 -0.00002 0.00000 -0.00172 -0.00172 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.03466 0.00014 0.00000 0.00478 0.00479 -1.02987 D38 1.00428 0.00001 0.00000 0.00425 0.00426 1.00854 D39 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D40 3.11549 -0.00006 0.00000 0.00365 0.00365 3.11914 D41 3.09790 0.00003 0.00000 0.00284 0.00284 3.10074 D42 -1.14635 -0.00010 0.00000 0.00231 0.00231 -1.14404 D43 0.05491 -0.00021 0.00000 -0.00858 -0.00858 0.04633 D44 -2.07606 -0.00010 0.00000 -0.00753 -0.00753 -2.08358 D45 2.20906 -0.00004 0.00000 -0.00683 -0.00683 2.20224 D46 0.65344 0.00001 0.00000 0.00280 0.00279 0.65623 D47 -1.30367 -0.00019 0.00000 0.00090 0.00090 -1.30277 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.035978 0.001800 NO RMS Displacement 0.006879 0.001200 NO Predicted change in Energy=-1.067052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821018 -1.069090 0.069356 2 6 0 1.587552 -1.392070 0.635511 3 6 0 0.535281 -0.461763 0.618663 4 6 0 0.727718 0.797826 0.019622 5 6 0 1.969137 1.107593 -0.556794 6 6 0 3.013116 0.182160 -0.527689 7 1 0 -0.956726 -0.278482 2.156753 8 1 0 3.633596 -1.794017 0.086352 9 1 0 1.438915 -2.370400 1.088748 10 6 0 -0.788264 -0.805610 1.199186 11 6 0 -0.356533 1.835292 -0.001754 12 1 0 2.121075 2.076288 -1.031821 13 1 0 3.973792 0.430630 -0.974821 14 1 0 -0.321368 2.461777 0.915005 15 8 0 -1.701743 1.339501 -0.034893 16 16 0 -2.091328 -0.285508 0.014491 17 8 0 -1.826839 -0.970769 -1.245741 18 1 0 -0.290427 2.489575 -0.896396 19 1 0 -0.890008 -1.883307 1.415849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395093 0.000000 3 C 2.427998 1.404646 0.000000 4 C 2.805308 2.431929 1.407994 0.000000 5 C 2.419859 2.795624 2.429099 1.403329 0.000000 6 C 1.399640 2.421460 2.805072 2.429329 1.395409 7 H 4.387897 3.166640 2.150674 2.926281 4.224360 8 H 1.089078 2.156254 3.414353 3.894384 3.406377 9 H 2.154710 1.088414 2.163429 3.418550 3.883990 10 C 3.791155 2.511209 1.485601 2.502115 3.787753 11 C 4.305499 3.821183 2.541006 1.500797 2.499271 12 H 3.405278 3.885119 3.417682 2.163664 1.089544 13 H 2.160638 3.407278 3.893445 3.414783 2.156772 14 H 4.801742 4.309783 3.060842 2.161255 3.040792 15 O 5.125187 4.327862 2.945499 2.489712 3.715040 16 S 4.974752 3.891569 2.700957 3.020044 4.330644 17 O 4.831327 3.921055 3.052000 3.354823 4.382199 18 H 4.824714 4.576102 3.418713 2.176631 2.670362 19 H 4.030844 2.643586 2.165119 3.428551 4.583832 6 7 8 9 10 6 C 0.000000 7 H 4.814361 0.000000 8 H 2.160397 5.258751 0.000000 9 H 3.406837 3.354973 2.480653 0.000000 10 C 4.290487 1.105973 4.665640 2.724168 0.000000 11 C 3.789985 3.080167 5.394513 4.701135 2.933089 12 H 2.153511 5.018448 4.303172 4.973449 4.663367 13 H 1.088376 5.883843 2.488147 4.304612 5.378827 14 H 4.289149 3.074840 5.868576 5.145747 3.312788 15 O 4.879773 2.824223 6.188657 4.988954 2.637972 16 S 5.154418 2.424183 5.920770 4.238327 1.836296 17 O 5.026929 3.579571 5.680542 4.251347 2.661501 18 H 4.046419 4.174664 5.891766 5.527275 3.936693 19 H 4.824715 1.768856 4.715775 2.401694 1.103959 11 12 13 14 15 11 C 0.000000 12 H 2.694005 0.000000 13 H 4.655281 2.478709 0.000000 14 H 1.110930 3.147104 5.113257 0.000000 15 O 1.434049 4.018789 5.824192 2.016741 0.000000 16 S 2.739995 4.941376 6.186863 3.389876 1.671787 17 O 3.403422 4.991628 5.973662 4.326389 2.611351 18 H 1.110334 2.450406 4.735923 1.811878 2.014118 19 H 4.015242 5.544016 5.892891 4.410663 3.626301 16 17 18 19 16 S 0.000000 17 O 1.458671 0.000000 18 H 3.431333 3.802182 0.000000 19 H 2.441298 2.965542 4.982778 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 -2.829187 -0.912848 0.154394 2 6 0 -1.613134 -1.423013 -0.300832 3 6 0 -0.511697 -0.570744 -0.483869 4 6 0 -0.637253 0.802140 -0.197735 5 6 0 -1.862006 1.302286 0.270416 6 6 0 -2.954853 0.451456 0.440534 7 1 0 0.993720 -0.829634 -1.997836 8 1 0 -3.680074 -1.578253 0.293382 9 1 0 -1.516487 -2.486486 -0.511380 10 6 0 0.793214 -1.109230 -0.946741 11 6 0 0.501952 1.757844 -0.400793 12 1 0 -1.962556 2.361661 0.504340 13 1 0 -3.902158 0.847247 0.801817 14 1 0 0.504413 2.154078 -1.438656 15 8 0 1.817949 1.213881 -0.231222 16 16 0 2.118386 -0.395867 0.105408 17 8 0 1.812252 -0.753369 1.486058 18 1 0 0.468398 2.605356 0.315754 19 1 0 0.836745 -2.211536 -0.904877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9768556 0.7856211 0.6573745 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 344.4160032822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001476 -0.000728 -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) = -0.772260841118E-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 -0.000002270 -0.000041245 -0.000032943 2 6 0.000027272 0.000082931 0.000169388 3 6 -0.000059580 0.000052427 -0.000008971 4 6 -0.000050217 -0.000150359 0.000101557 5 6 0.000023393 0.000087389 0.000163987 6 6 0.000006172 0.000004268 -0.000017686 7 1 0.000006906 0.000012570 0.000061773 8 1 0.000001841 0.000008256 0.000021082 9 1 -0.000019932 -0.000027886 -0.000050211 10 6 0.000011961 0.000057305 -0.000309963 11 6 -0.000099674 -0.000058883 -0.000287588 12 1 -0.000027892 -0.000022168 -0.000076421 13 1 -0.000002555 0.000002671 -0.000004024 14 1 0.000040167 0.000079650 0.000000229 15 8 0.000088504 0.000007533 0.000295771 16 16 0.000024406 -0.000133924 0.000082579 17 8 0.000010182 0.000130264 0.000042893 18 1 0.000031765 -0.000086617 -0.000048059 19 1 -0.000010449 -0.000004182 -0.000103391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309963 RMS 0.000093338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177921 RMS 0.000056970 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 1.1240D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05850 0.06597 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15036 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21107 0.21693 0.22000 0.22644 0.23618 Eigenvalues --- 0.24407 0.24776 0.31305 0.32504 0.32657 Eigenvalues --- 0.33033 0.33245 0.34526 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37599 0.39526 0.40649 Eigenvalues --- 0.41477 0.44350 0.45288 0.45804 0.46260 Eigenvalues --- 0.92106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.43679252D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08436 -1.08436 Iteration 1 RMS(Cart)= 0.01383441 RMS(Int)= 0.00010886 Iteration 2 RMS(Cart)= 0.00012930 RMS(Int)= 0.00002389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 0.00000 -0.00002 -0.00004 -0.00005 2.63629 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00004 -0.00002 -0.00005 2.05800 R4 2.65440 -0.00002 0.00013 -0.00004 0.00008 2.65448 R5 2.05681 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66072 -0.00015 0.00023 -0.00030 -0.00008 2.66064 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65191 -0.00002 0.00013 -0.00004 0.00008 2.65199 R9 2.83610 -0.00003 0.00006 -0.00010 -0.00005 2.83604 R10 2.63694 0.00001 -0.00007 -0.00002 -0.00008 2.63686 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 2.08999 0.00006 -0.00008 0.00038 0.00030 2.09028 R14 3.47010 -0.00018 0.00055 -0.00171 -0.00115 3.46894 R15 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08606 R16 2.09935 0.00005 -0.00077 0.00040 -0.00038 2.09898 R17 2.70996 -0.00007 -0.00082 -0.00047 -0.00129 2.70867 R18 2.09823 -0.00001 -0.00066 0.00002 -0.00064 2.09759 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00077 3.15844 R20 2.75649 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 A1 2.09604 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A2 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09361 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09919 -0.00001 0.00033 0.00034 0.00066 2.09985 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A6 2.09210 0.00000 -0.00015 -0.00018 -0.00033 2.09176 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10533 -0.00001 -0.00068 -0.00153 -0.00216 2.10316 A9 2.08872 -0.00002 0.00108 0.00168 0.00268 2.09140 A10 2.08648 0.00002 -0.00018 -0.00009 -0.00025 2.08623 A11 2.12437 0.00003 0.00076 0.00185 0.00252 2.12690 A12 2.07220 -0.00005 -0.00065 -0.00175 -0.00235 2.06985 A13 2.10235 -0.00001 0.00030 0.00028 0.00057 2.10292 A14 2.09289 0.00000 -0.00012 -0.00019 -0.00031 2.09258 A15 2.08794 0.00001 -0.00017 -0.00009 -0.00026 2.08768 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09307 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09493 A19 1.94306 -0.00004 -0.00122 -0.00053 -0.00173 1.94132 A20 1.89078 0.00015 0.00314 0.00352 0.00661 1.89739 A21 1.96573 -0.00005 -0.00013 -0.00122 -0.00133 1.96440 A22 1.89178 -0.00007 -0.00177 -0.00066 -0.00242 1.88936 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.91528 -0.00004 0.00039 -0.00144 -0.00103 1.91425 A25 1.93393 -0.00006 -0.00098 -0.00101 -0.00197 1.93196 A26 2.02532 0.00004 0.00189 0.00148 0.00327 2.02859 A27 1.95607 -0.00003 0.00053 -0.00083 -0.00028 1.95579 A28 1.81700 -0.00004 -0.00143 -0.00016 -0.00156 1.81545 A29 1.90787 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A30 1.81415 0.00006 0.00007 0.00063 0.00074 1.81489 A31 2.15792 -0.00002 0.00048 0.00031 0.00068 2.15860 A32 1.70016 -0.00002 0.00061 0.00036 0.00090 1.70105 A33 1.87094 0.00005 0.00190 0.00050 0.00240 1.87334 A34 1.97020 -0.00011 -0.00128 -0.00199 -0.00327 1.96693 D1 -0.00803 0.00000 -0.00267 0.00100 -0.00167 -0.00970 D2 3.12948 -0.00004 0.00074 -0.00320 -0.00246 3.12703 D3 3.14040 0.00001 -0.00225 0.00104 -0.00122 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00316 -0.00200 -0.00727 D5 -0.00024 0.00001 0.00090 0.00055 0.00145 0.00121 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D7 3.13452 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 -0.00056 0.00625 D10 3.12382 -0.00004 0.00671 -0.00195 0.00475 3.12857 D11 -3.13070 0.00003 -0.00194 0.00215 0.00022 -3.13047 D12 -0.01369 0.00000 0.00330 0.00225 0.00554 -0.00816 D13 0.00259 0.00002 0.00146 0.00154 0.00300 0.00559 D14 -3.12156 0.00001 0.00675 0.00115 0.00790 -3.11366 D15 -3.11465 0.00004 -0.00370 0.00149 -0.00221 -3.11686 D16 0.04438 0.00003 0.00160 0.00110 0.00269 0.04707 D17 1.86717 -0.00005 -0.01172 -0.01017 -0.02189 1.84527 D18 -2.33749 -0.00008 -0.01264 -0.00908 -0.02174 -2.35923 D19 -0.21566 -0.00005 -0.01007 -0.00924 -0.01932 -0.23498 D20 -1.29901 -0.00008 -0.00651 -0.01010 -0.01661 -1.31563 D21 0.77952 -0.00010 -0.00743 -0.00901 -0.01646 0.76306 D22 2.90135 -0.00007 -0.00485 -0.00917 -0.01404 2.88731 D23 -0.01087 -0.00001 -0.00323 -0.00001 -0.00324 -0.01411 D24 3.12963 -0.00005 0.00071 -0.00448 -0.00378 3.12585 D25 3.11380 0.00000 -0.00836 0.00041 -0.00793 3.10587 D26 -0.02888 -0.00004 -0.00442 -0.00407 -0.00847 -0.03736 D27 1.53429 0.00008 0.00606 0.01347 0.01952 1.55381 D28 -0.53246 0.00014 0.00736 0.01342 0.02080 -0.51166 D29 -2.61255 0.00005 0.00545 0.01213 0.01761 -2.59495 D30 -1.59000 0.00007 0.01131 0.01307 0.02436 -1.56564 D31 2.62643 0.00013 0.01261 0.01302 0.02564 2.65207 D32 0.54634 0.00003 0.01070 0.01173 0.02244 0.56879 D33 0.00973 0.00000 0.00206 -0.00104 0.00102 0.01075 D34 -3.13907 -0.00001 0.00260 -0.00156 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 -1.01976 D38 1.00854 -0.00004 0.00461 0.00302 0.00765 1.01618 D39 1.08073 0.00007 0.00453 0.00593 0.01046 1.09120 D40 3.11914 -0.00005 0.00395 0.00406 0.00800 3.12714 D41 3.10074 0.00006 0.00308 0.00503 0.00812 3.10886 D42 -1.14404 -0.00006 0.00250 0.00316 0.00566 -1.13838 D43 0.04633 -0.00015 -0.00931 -0.01793 -0.02724 0.01909 D44 -2.08358 -0.00008 -0.00816 -0.01742 -0.02557 -2.10915 D45 2.20224 -0.00012 -0.00740 -0.01758 -0.02499 2.17724 D46 0.65623 0.00000 0.00303 0.00871 0.01171 0.66794 D47 -1.30277 -0.00001 0.00098 0.00858 0.00956 -1.29321 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058113 0.001800 NO RMS Displacement 0.013830 0.001200 NO Predicted change in Energy=-1.616023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826062 -1.065498 0.077598 2 6 0 1.590396 -1.391489 0.637119 3 6 0 0.534728 -0.465127 0.613150 4 6 0 0.726529 0.794422 0.013923 5 6 0 1.969398 1.106109 -0.558424 6 6 0 3.016641 0.184694 -0.521971 7 1 0 -0.949594 -0.299935 2.158986 8 1 0 3.641206 -1.787303 0.101396 9 1 0 1.442343 -2.369942 1.090320 10 6 0 -0.787710 -0.813845 1.192956 11 6 0 -0.355448 1.834203 -0.008242 12 1 0 2.119757 2.073475 -1.036708 13 1 0 3.978487 0.435493 -0.965256 14 1 0 -0.304615 2.472942 0.899035 15 8 0 -1.703124 1.346073 -0.014124 16 16 0 -2.101343 -0.276606 0.028704 17 8 0 -1.857591 -0.949624 -1.242070 18 1 0 -0.298573 2.475794 -0.912240 19 1 0 -0.889586 -1.894210 1.395475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395064 0.000000 3 C 2.428471 1.404690 0.000000 4 C 2.805601 2.431634 1.407951 0.000000 5 C 2.419561 2.794809 2.428919 1.403373 0.000000 6 C 1.399566 2.421160 2.805470 2.429725 1.395368 7 H 4.378795 3.155807 2.149444 2.933991 4.228688 8 H 1.089049 2.156268 3.414710 3.894650 3.406191 9 H 2.154497 1.088431 2.163279 3.418219 3.883179 10 C 3.790343 2.509584 1.485470 2.503909 3.788826 11 C 4.305536 3.822026 2.542727 1.500770 2.497545 12 H 3.404953 3.884314 3.417433 2.163535 1.089569 13 H 2.160695 3.407117 3.893836 3.415092 2.156775 14 H 4.795462 4.312017 3.068954 2.159655 3.027137 15 O 5.132019 4.331932 2.946507 2.491650 3.720385 16 S 4.990397 3.904109 2.706656 3.023935 4.339073 17 O 4.867397 3.951608 3.065904 3.361085 4.397642 18 H 4.825337 4.574341 3.416171 2.176150 2.672998 19 H 4.028598 2.641618 2.164020 3.427719 4.581859 6 7 8 9 10 6 C 0.000000 7 H 4.811800 0.000000 8 H 2.160426 5.246083 0.000000 9 H 3.406474 3.338913 2.480411 0.000000 10 C 4.290821 1.106131 4.664163 2.721233 0.000000 11 C 3.788903 3.099102 5.394495 4.702523 2.939708 12 H 2.153335 5.026575 4.302987 4.972635 4.664909 13 H 1.088370 5.881134 2.488438 4.304403 5.379160 14 H 4.276222 3.113250 5.861350 5.151891 3.335078 15 O 4.887012 2.828350 6.196229 4.992247 2.638233 16 S 5.168153 2.421812 5.938380 4.250505 1.835685 17 O 5.056022 3.579628 5.722183 4.283329 2.663162 18 H 4.048715 4.190577 5.892650 5.524690 3.936094 19 H 4.822557 1.768689 4.713189 2.399444 1.103894 11 12 13 14 15 11 C 0.000000 12 H 2.691028 0.000000 13 H 4.653522 2.478502 0.000000 14 H 1.110731 3.127979 5.096248 0.000000 15 O 1.433365 4.023581 5.832196 2.014825 0.000000 16 S 2.739530 4.947289 6.201563 3.397899 1.671377 17 O 3.395358 5.000059 6.004580 4.325508 2.608052 18 H 1.109994 2.454724 4.739081 1.811288 2.013863 19 H 4.019551 5.542038 5.890561 4.434035 3.626052 16 17 18 19 16 S 0.000000 17 O 1.458504 0.000000 18 H 3.422143 3.777937 0.000000 19 H 2.439890 2.964105 4.977126 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 -2.838560 -0.910017 0.152939 2 6 0 -1.620672 -1.424832 -0.291940 3 6 0 -0.515341 -0.576643 -0.470752 4 6 0 -0.639346 0.797715 -0.191311 5 6 0 -1.865270 1.302096 0.269302 6 6 0 -2.961865 0.455284 0.434956 7 1 0 0.981980 -0.863200 -1.986015 8 1 0 -3.692392 -1.572523 0.287417 9 1 0 -1.525332 -2.489494 -0.497093 10 6 0 0.788004 -1.122925 -0.928451 11 6 0 0.498553 1.754073 -0.398373 12 1 0 -1.963626 2.362102 0.501409 13 1 0 -3.910067 0.855001 0.789482 14 1 0 0.486833 2.160109 -1.432162 15 8 0 1.817039 1.210754 -0.253690 16 16 0 2.124789 -0.394167 0.097052 17 8 0 1.839036 -0.731275 1.486993 18 1 0 0.473774 2.594596 0.326193 19 1 0 0.830590 -2.224268 -0.866712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9853781 0.7816426 0.6542552 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 344.2767278387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003191 -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) = -0.772492504182E-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 -0.000034859 -0.000078450 -0.000082120 2 6 0.000043502 -0.000062431 0.000017310 3 6 -0.000015285 0.000244041 -0.000055235 4 6 -0.000108851 -0.000338919 0.000338112 5 6 0.000060887 0.000117197 0.000029721 6 6 -0.000019244 0.000000028 -0.000065746 7 1 0.000031188 0.000032220 0.000137178 8 1 0.000006481 0.000005683 0.000021780 9 1 0.000009629 -0.000020373 0.000010115 10 6 -0.000189421 0.000197463 -0.000252173 11 6 -0.000063988 -0.000062316 -0.000391142 12 1 0.000008477 0.000018566 -0.000010649 13 1 0.000000634 0.000004840 0.000004436 14 1 -0.000010816 0.000235044 0.000174833 15 8 -0.000060837 0.000058000 0.000517966 16 16 0.000102537 -0.000117465 0.000013390 17 8 0.000152961 -0.000113275 -0.000054675 18 1 0.000128374 0.000020767 -0.000265988 19 1 -0.000041370 -0.000140620 -0.000087113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517966 RMS 0.000145748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307262 RMS 0.000085319 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= 8.98D-02 DXNew= 5.0454D-01 2.6954D-01 Trust test= 1.43D+00 RLast= 8.98D-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 --- 0.07859 0.09401 0.10323 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16009 Eigenvalues --- 0.21222 0.21713 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25801 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33420 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35612 0.38706 0.39708 0.40811 Eigenvalues --- 0.41477 0.44526 0.45347 0.45805 0.46264 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46930691D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78849 -0.76247 -0.02603 Iteration 1 RMS(Cart)= 0.01696938 RMS(Int)= 0.00019142 Iteration 2 RMS(Cart)= 0.00022144 RMS(Int)= 0.00006104 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006104 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 2.63621 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05800 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65448 0.00009 0.00007 0.00049 0.00055 2.65503 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66064 -0.00018 -0.00006 -0.00009 -0.00019 2.66045 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80732 R8 2.65199 0.00008 0.00007 0.00044 0.00050 2.65248 R9 2.83604 0.00008 -0.00004 0.00073 0.00065 2.83670 R10 2.63686 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 2.09099 R14 3.46894 -0.00031 -0.00090 -0.00149 -0.00235 3.46659 R15 2.08606 0.00013 -0.00010 0.00060 0.00050 2.08656 R16 2.09898 0.00028 -0.00032 0.00058 0.00026 2.09924 R17 2.70867 0.00008 -0.00104 -0.00040 -0.00146 2.70721 R18 2.09759 0.00024 -0.00052 0.00056 0.00003 2.09762 R19 3.15844 0.00013 -0.00062 0.00002 -0.00058 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 2.09376 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09404 A4 2.09985 -0.00002 0.00053 0.00027 0.00077 2.10062 A5 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09105 A6 2.09176 0.00002 -0.00027 0.00000 -0.00025 2.09151 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08797 A8 2.10316 -0.00005 -0.00172 -0.00112 -0.00272 2.10044 A9 2.09140 0.00002 0.00214 0.00128 0.00327 2.09467 A10 2.08623 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12690 0.00016 0.00201 0.00213 0.00393 2.13083 A12 2.06985 -0.00017 -0.00187 -0.00190 -0.00362 2.06623 A13 2.10292 -0.00002 0.00045 0.00027 0.00068 2.10360 A14 2.09258 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08768 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09307 0.00000 -0.00023 -0.00006 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09493 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.94132 0.00001 -0.00140 -0.00030 -0.00170 1.93963 A20 1.89739 -0.00007 0.00529 0.00139 0.00659 1.90398 A21 1.96440 0.00001 -0.00105 -0.00062 -0.00164 1.96276 A22 1.88936 0.00009 -0.00195 0.00038 -0.00157 1.88779 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 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 2.02859 -0.00015 0.00262 0.00084 0.00318 2.03176 A27 1.95579 -0.00010 -0.00021 -0.00094 -0.00109 1.95470 A28 1.81545 0.00001 -0.00126 -0.00132 -0.00251 1.81294 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90759 A30 1.81489 0.00016 0.00059 0.00126 0.00195 1.81684 A31 2.15860 -0.00008 0.00055 -0.00060 -0.00036 2.15824 A32 1.70105 0.00011 0.00072 -0.00005 0.00051 1.70156 A33 1.87334 -0.00019 0.00194 -0.00009 0.00186 1.87521 A34 1.96693 0.00002 -0.00261 -0.00071 -0.00330 1.96363 D1 -0.00970 0.00003 -0.00138 -0.00088 -0.00227 -0.01197 D2 3.12703 0.00000 -0.00192 0.00104 -0.00089 3.12613 D3 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D4 -0.00727 -0.00002 -0.00155 -0.00008 -0.00163 -0.00891 D5 0.00121 -0.00001 0.00116 0.00010 0.00126 0.00247 D6 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13274 D7 3.13551 0.00001 0.00079 0.00122 0.00200 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 3.12857 -0.00007 0.00391 0.00034 0.00423 3.13280 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00816 -0.00004 0.00444 -0.00158 0.00285 -0.00531 D13 0.00559 -0.00001 0.00240 0.00019 0.00258 0.00817 D14 -3.11366 -0.00008 0.00639 -0.00092 0.00546 -3.10820 D15 -3.11686 0.00004 -0.00183 0.00060 -0.00124 -3.11810 D16 0.04707 -0.00002 0.00216 -0.00050 0.00165 0.04872 D17 1.84527 0.00000 -0.01754 -0.00720 -0.02473 1.82054 D18 -2.35923 0.00008 -0.01744 -0.00603 -0.02351 -2.38274 D19 -0.23498 -0.00004 -0.01547 -0.00680 -0.02229 -0.25726 D20 -1.31563 -0.00005 -0.01326 -0.00761 -0.02086 -1.33649 D21 0.76306 0.00003 -0.01316 -0.00644 -0.01964 0.74342 D22 2.88731 -0.00009 -0.01118 -0.00721 -0.01842 2.86889 D23 -0.01411 0.00003 -0.00263 -0.00097 -0.00361 -0.01772 D24 3.12585 -0.00001 -0.00296 0.00063 -0.00234 3.12351 D25 3.10587 0.00010 -0.00646 0.00014 -0.00629 3.09958 D26 -0.03736 0.00005 -0.00679 0.00175 -0.00502 -0.04237 D27 1.55381 0.00006 0.01554 0.01346 0.02898 1.58280 D28 -0.51166 0.00009 0.01658 0.01459 0.03121 -0.48045 D29 -2.59495 0.00007 0.01401 0.01303 0.02710 -2.56785 D30 -1.56564 0.00000 0.01948 0.01235 0.03180 -1.53384 D31 2.65207 0.00002 0.02052 0.01348 0.03402 2.68609 D32 0.56879 0.00001 0.01795 0.01192 0.02991 0.59869 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 0.00118 -0.00076 0.00043 -3.12879 D36 0.00519 0.00002 0.00121 0.00002 0.00124 0.00643 D37 -1.01976 -0.00004 0.00809 0.00139 0.00955 -1.01021 D38 1.01618 -0.00003 0.00614 0.00057 0.00672 1.02291 D39 1.09120 -0.00001 0.00836 0.00207 0.01045 1.10164 D40 3.12714 0.00000 0.00640 0.00125 0.00762 3.13476 D41 3.10886 0.00003 0.00648 0.00194 0.00845 3.11732 D42 -1.13838 0.00004 0.00452 0.00111 0.00563 -1.13275 D43 0.01909 -0.00008 -0.02170 -0.02063 -0.04233 -0.02324 D44 -2.10915 -0.00011 -0.02035 -0.02019 -0.04050 -2.14965 D45 2.17724 -0.00019 -0.01988 -0.02035 -0.04024 2.13701 D46 0.66794 0.00007 0.00930 0.01266 0.02190 0.68984 D47 -1.29321 0.00022 0.00756 0.01301 0.02058 -1.27262 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056280 0.001800 NO RMS Displacement 0.016956 0.001200 NO Predicted change in Energy=-1.451160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831027 -1.061999 0.085889 2 6 0 1.593137 -1.391428 0.638337 3 6 0 0.533958 -0.468825 0.608135 4 6 0 0.724917 0.790810 0.009060 5 6 0 1.969357 1.104579 -0.559368 6 6 0 3.020014 0.187464 -0.515585 7 1 0 -0.941998 -0.327235 2.163135 8 1 0 3.649112 -1.780123 0.117329 9 1 0 1.446318 -2.369776 1.092298 10 6 0 -0.787487 -0.823981 1.186547 11 6 0 -0.354701 1.833453 -0.016733 12 1 0 2.118590 2.071253 -1.039541 13 1 0 3.983313 0.441338 -0.953910 14 1 0 -0.284438 2.491197 0.875716 15 8 0 -1.704362 1.354165 0.015179 16 16 0 -2.111254 -0.266323 0.045568 17 8 0 -1.887373 -0.922337 -1.237640 18 1 0 -0.310270 2.455305 -0.935130 19 1 0 -0.889894 -1.907910 1.370342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395024 0.000000 3 C 2.429222 1.404980 0.000000 4 C 2.806154 2.431452 1.407848 0.000000 5 C 2.419275 2.793938 2.428792 1.403635 0.000000 6 C 1.399516 2.420829 2.806053 2.430380 1.395313 7 H 4.369273 3.143951 2.148609 2.944261 4.235339 8 H 1.089015 2.156285 3.415344 3.895168 3.406024 9 H 2.154196 1.088486 2.163430 3.418059 3.882359 10 C 3.789690 2.507968 1.485569 2.506271 3.790481 11 C 4.306162 3.824009 2.545714 1.501115 2.495386 12 H 3.404618 3.883495 3.417293 2.163659 1.089631 13 H 2.160779 3.406937 3.894410 3.415638 2.156750 14 H 4.791153 4.319307 3.082710 2.158983 3.010277 15 O 5.139319 4.335909 2.947027 2.493753 3.726742 16 S 5.006083 3.916600 2.711943 3.027000 4.347034 17 O 4.902503 3.981619 3.078214 3.363509 4.409399 18 H 4.825107 4.571227 3.412466 2.175696 2.676258 19 H 4.026244 2.639703 2.163164 3.426922 4.579758 6 7 8 9 10 6 C 0.000000 7 H 4.810197 0.000000 8 H 2.160496 5.232064 0.000000 9 H 3.406066 3.320048 2.480032 0.000000 10 C 4.291543 1.106506 4.662708 2.718134 0.000000 11 C 3.787721 3.124950 5.395037 4.705396 2.949092 12 H 2.153080 5.037566 4.302783 4.971863 4.667240 13 H 1.088359 5.879231 2.488801 4.304146 5.379881 14 H 4.261726 3.167553 5.855949 5.164444 3.367504 15 O 4.895164 2.832317 6.204344 4.995469 2.637628 16 S 5.181769 2.419703 5.956388 4.263388 1.834441 17 O 5.082860 3.579546 5.764061 4.317080 2.663851 18 H 4.050915 4.211989 5.892642 5.520640 3.934840 19 H 4.820238 1.769116 4.710514 2.397606 1.104160 11 12 13 14 15 11 C 0.000000 12 H 2.686978 0.000000 13 H 4.651306 2.478133 0.000000 14 H 1.110869 3.101468 5.075741 0.000000 15 O 1.432593 4.030088 5.841407 2.012350 0.000000 16 S 2.738325 4.953110 6.216389 3.410326 1.671068 17 O 3.381431 5.004853 6.033661 4.322949 2.604901 18 H 1.110013 2.461252 4.742496 1.811387 2.014718 19 H 4.025941 5.540058 5.888061 4.468040 3.625046 16 17 18 19 16 S 0.000000 17 O 1.458457 0.000000 18 H 3.407722 3.739950 0.000000 19 H 2.437530 2.961062 4.968783 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 -2.848532 -0.906000 0.151079 2 6 0 -1.628789 -1.426614 -0.281682 3 6 0 -0.518835 -0.583212 -0.456738 4 6 0 -0.640499 0.792830 -0.185178 5 6 0 -1.867753 1.302524 0.266763 6 6 0 -2.968819 0.460668 0.427474 7 1 0 0.970349 -0.904744 -1.971818 8 1 0 -3.706110 -1.564752 0.279763 9 1 0 -1.535843 -2.492532 -0.481633 10 6 0 0.782984 -1.139588 -0.906878 11 6 0 0.496733 1.750295 -0.393284 12 1 0 -1.963902 2.363651 0.494928 13 1 0 -3.918179 0.865447 0.773010 14 1 0 0.468473 2.173714 -1.419903 15 8 0 1.816976 1.205269 -0.282711 16 16 0 2.130853 -0.393424 0.088945 17 8 0 1.863648 -0.704071 1.488658 18 1 0 0.483399 2.578544 0.345603 19 1 0 0.824248 -2.239550 -0.819986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946363 0.7778246 0.6512294 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 344.1456561641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003848 -0.001097 -0.000056 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) = -0.772723249987E-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 -0.000112416 -0.000102471 -0.000060985 2 6 0.000049679 -0.000031546 0.000018824 3 6 0.000020569 0.000325405 -0.000177815 4 6 -0.000191918 -0.000411392 0.000452202 5 6 0.000102951 0.000142368 0.000083304 6 6 -0.000085514 0.000040613 -0.000101446 7 1 0.000069338 0.000004683 0.000093935 8 1 -0.000005365 -0.000013477 -0.000024105 9 1 -0.000002295 -0.000004941 0.000002372 10 6 -0.000200043 0.000212876 -0.000076323 11 6 0.000101299 -0.000079035 -0.000460453 12 1 0.000007174 0.000017012 0.000017322 13 1 -0.000004809 -0.000008942 -0.000019486 14 1 -0.000041455 0.000285351 0.000195886 15 8 -0.000168617 0.000135989 0.000737783 16 16 0.000045847 -0.000052548 -0.000111466 17 8 0.000238765 -0.000332740 -0.000194505 18 1 0.000194114 0.000017627 -0.000334107 19 1 -0.000017304 -0.000144834 -0.000040935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737783 RMS 0.000191013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370992 RMS 0.000127370 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 3.6906D-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 --- 0.02830 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09523 0.10396 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21487 0.21769 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26308 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33421 0.34862 0.34916 0.34995 Eigenvalues --- 0.35000 0.35606 0.39246 0.40266 0.41469 Eigenvalues --- 0.42005 0.44739 0.45345 0.45805 0.46635 Eigenvalues --- 0.93416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15942648D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91920 -0.23942 -0.95475 0.27497 Iteration 1 RMS(Cart)= 0.03154330 RMS(Int)= 0.00071928 Iteration 2 RMS(Cart)= 0.00082058 RMS(Int)= 0.00025892 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -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 2.05781 R4 2.65503 0.00002 0.00053 0.00032 0.00080 2.65583 R5 2.05694 0.00001 0.00012 0.00002 0.00013 2.05707 R6 2.66045 -0.00028 -0.00029 -0.00039 -0.00086 2.65959 R7 2.80732 -0.00009 -0.00011 0.00040 0.00041 2.80773 R8 2.65248 0.00005 0.00048 0.00043 0.00085 2.65333 R9 2.83670 -0.00002 0.00055 0.00043 0.00081 2.83751 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00037 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00016 2.05927 R12 2.05670 0.00000 -0.00002 -0.00002 -0.00004 2.05666 R13 2.09099 0.00008 0.00087 0.00023 0.00111 2.09210 R14 3.46659 -0.00025 -0.00309 -0.00111 -0.00402 3.46257 R15 2.08656 0.00014 0.00039 0.00067 0.00105 2.08761 R16 2.09924 0.00032 0.00018 0.00030 0.00048 2.09971 R17 2.70721 0.00020 -0.00201 -0.00050 -0.00264 2.70457 R18 2.09762 0.00029 -0.00024 0.00039 0.00015 2.09777 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 2.09472 A2 2.09376 0.00001 0.00018 0.00009 0.00026 2.09401 A3 2.09404 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10062 -0.00002 0.00107 0.00035 0.00130 2.10192 A5 2.09105 0.00001 -0.00065 -0.00019 -0.00078 2.09027 A6 2.09151 0.00001 -0.00042 -0.00016 -0.00052 2.09099 A7 2.08797 0.00005 -0.00066 -0.00015 -0.00077 2.08720 A8 2.10044 -0.00012 -0.00380 -0.00160 -0.00490 2.09554 A9 2.09467 0.00007 0.00455 0.00176 0.00574 2.10041 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08530 A11 2.13083 0.00024 0.00514 0.00293 0.00724 2.13807 A12 2.06623 -0.00026 -0.00476 -0.00265 -0.00676 2.05948 A13 2.10360 -0.00003 0.00094 0.00034 0.00112 2.10472 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 1.93963 0.00002 -0.00243 -0.00087 -0.00329 1.93634 A20 1.90398 -0.00021 0.00976 0.00155 0.01100 1.91498 A21 1.96276 0.00004 -0.00238 -0.00068 -0.00292 1.95984 A22 1.88779 0.00021 -0.00264 0.00045 -0.00218 1.88561 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00034 1.85513 A24 1.91243 -0.00004 -0.00247 -0.00041 -0.00271 1.90972 A25 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A26 2.03176 -0.00023 0.00466 0.00122 0.00464 2.03641 A27 1.95470 -0.00017 -0.00132 -0.00147 -0.00255 1.95216 A28 1.81294 0.00003 -0.00300 -0.00225 -0.00493 1.80801 A29 1.90759 0.00002 -0.00015 0.00022 -0.00001 1.90758 A30 1.81684 0.00021 0.00228 0.00208 0.00483 1.82167 A31 2.15824 -0.00015 0.00001 -0.00138 -0.00270 2.15554 A32 1.70156 0.00014 0.00092 -0.00078 -0.00053 1.70103 A33 1.87521 -0.00033 0.00286 0.00010 0.00301 1.87821 A34 1.96363 0.00014 -0.00493 -0.00031 -0.00514 1.95849 D1 -0.01197 0.00008 -0.00255 0.00012 -0.00245 -0.01443 D2 3.12613 0.00000 -0.00268 0.00095 -0.00175 3.12439 D3 3.13617 0.00006 -0.00303 0.00006 -0.00298 3.13319 D4 -0.00891 -0.00001 -0.00316 0.00089 -0.00227 -0.01118 D5 0.00247 -0.00002 0.00192 0.00007 0.00199 0.00446 D6 -3.13274 -0.00001 0.00130 -0.00012 0.00119 -3.13155 D7 3.13751 0.00000 0.00239 0.00013 0.00251 3.14002 D8 0.00230 0.00000 0.00177 -0.00006 0.00171 0.00401 D9 0.00659 -0.00005 -0.00045 -0.00013 -0.00056 0.00603 D10 3.13280 -0.00011 0.00542 0.00060 0.00597 3.13877 D11 -3.13152 0.00002 -0.00032 -0.00097 -0.00126 -3.13278 D12 -0.00531 -0.00003 0.00555 -0.00023 0.00526 -0.00004 D13 0.00817 -0.00004 0.00404 -0.00004 0.00399 0.01216 D14 -3.10820 -0.00012 0.00868 -0.00125 0.00736 -3.10084 D15 -3.11810 0.00002 -0.00170 -0.00075 -0.00246 -3.12056 D16 0.04872 -0.00006 0.00294 -0.00196 0.00091 0.04963 D17 1.82054 0.00004 -0.03464 -0.00994 -0.04456 1.77598 D18 -2.38274 0.00019 -0.03318 -0.00893 -0.04227 -2.42501 D19 -0.25726 0.00001 -0.03107 -0.00882 -0.03994 -0.29720 D20 -1.33649 -0.00002 -0.02882 -0.00922 -0.03804 -1.37453 D21 0.74342 0.00013 -0.02736 -0.00820 -0.03575 0.70767 D22 2.86889 -0.00005 -0.02524 -0.00809 -0.03342 2.83547 D23 -0.01772 0.00009 -0.00470 0.00024 -0.00449 -0.02221 D24 3.12351 0.00000 -0.00490 0.00098 -0.00394 3.11956 D25 3.09958 0.00018 -0.00906 0.00148 -0.00751 3.09207 D26 -0.04237 0.00009 -0.00925 0.00222 -0.00696 -0.04934 D27 1.58280 0.00005 0.03838 0.02023 0.05854 1.64134 D28 -0.48045 0.00004 0.04096 0.02218 0.06331 -0.41714 D29 -2.56785 0.00007 0.03549 0.01964 0.05538 -2.51247 D30 -1.53384 -0.00004 0.04292 0.01900 0.06178 -1.47207 D31 2.68609 -0.00004 0.04551 0.02095 0.06655 2.75264 D32 0.59869 -0.00002 0.04003 0.01841 0.05861 0.65731 D33 0.01244 -0.00007 0.00173 -0.00025 0.00150 0.01394 D34 -3.13553 -0.00007 0.00235 -0.00006 0.00230 -3.13323 D35 -3.12879 0.00003 0.00192 -0.00100 0.00095 -3.12783 D36 0.00643 0.00002 0.00254 -0.00080 0.00175 0.00818 D37 -1.01021 -0.00012 0.01433 0.00123 0.01579 -0.99443 D38 1.02291 0.00000 0.01021 0.00060 0.01087 1.03378 D39 1.10164 -0.00008 0.01557 0.00136 0.01699 1.11863 D40 3.13476 0.00003 0.01144 0.00074 0.01208 -3.13635 D41 3.11732 0.00000 0.01251 0.00132 0.01396 3.13128 D42 -1.13275 0.00011 0.00839 0.00070 0.00905 -1.12370 D43 -0.02324 -0.00006 -0.05507 -0.03100 -0.08604 -0.10928 D44 -2.14965 -0.00014 -0.05254 -0.03033 -0.08269 -2.23234 D45 2.13701 -0.00026 -0.05210 -0.03051 -0.08261 2.05439 D46 0.68984 0.00012 0.02732 0.01928 0.04635 0.73620 D47 -1.27262 0.00037 0.02517 0.01965 0.04484 -1.22779 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108262 0.001800 NO RMS Displacement 0.031472 0.001200 NO Predicted change in Energy=-2.513713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839164 -1.055872 0.100388 2 6 0 1.597818 -1.391142 0.641037 3 6 0 0.532659 -0.475223 0.599909 4 6 0 0.722175 0.784610 0.001859 5 6 0 1.969607 1.102789 -0.558609 6 6 0 3.025655 0.192809 -0.503439 7 1 0 -0.928312 -0.377603 2.170004 8 1 0 3.661648 -1.768256 0.143267 9 1 0 1.452770 -2.369650 1.095394 10 6 0 -0.787228 -0.842182 1.175059 11 6 0 -0.353833 1.831337 -0.032824 12 1 0 2.116925 2.068528 -1.041444 13 1 0 3.991105 0.451813 -0.933908 14 1 0 -0.248217 2.526501 0.827514 15 8 0 -1.704057 1.368594 0.072469 16 16 0 -2.127407 -0.247599 0.076080 17 8 0 -1.936966 -0.870419 -1.228988 18 1 0 -0.334621 2.412434 -0.978478 19 1 0 -0.890917 -1.931844 1.324338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394864 0.000000 3 C 2.430358 1.405405 0.000000 4 C 2.806906 2.430884 1.407395 0.000000 5 C 2.418723 2.792323 2.428396 1.404083 0.000000 6 C 1.399495 2.420215 2.806898 2.431373 1.395115 7 H 4.351693 3.121912 2.146896 2.962381 4.246743 8 H 1.088949 2.156242 3.416289 3.895846 3.405661 9 H 2.153633 1.088557 2.163553 3.417447 3.880809 10 C 3.788311 2.504991 1.485785 2.510208 3.793238 11 C 4.306849 3.827192 2.550772 1.501543 2.491105 12 H 3.404010 3.881950 3.416813 2.163852 1.089718 13 H 2.160984 3.406576 3.895234 3.416478 2.156635 14 H 4.784770 4.334807 3.109971 2.158136 2.977756 15 O 5.149725 4.340714 2.946312 2.496523 3.736940 16 S 5.031970 3.937534 2.720691 3.031680 4.360264 17 O 4.961154 4.032722 3.098402 3.365284 4.427671 18 H 4.823484 4.563369 3.403240 2.174324 2.683454 19 H 4.022298 2.636866 2.161737 3.424929 4.575706 6 7 8 9 10 6 C 0.000000 7 H 4.806924 0.000000 8 H 2.160668 5.206660 0.000000 9 H 3.405352 3.285208 2.479387 0.000000 10 C 4.292626 1.107092 4.659904 2.712397 0.000000 11 C 3.785127 3.172049 5.395568 4.710094 2.965555 12 H 2.152572 5.056721 4.302397 4.970372 4.671105 13 H 1.088339 5.875616 2.489489 4.303703 5.380951 14 H 4.235067 3.270877 5.848091 5.190126 3.429190 15 O 4.907578 2.837365 6.215756 4.998640 2.635111 16 S 5.204214 2.416454 5.985822 4.284830 1.832311 17 O 5.126840 3.579581 5.833839 4.375015 2.664984 18 H 4.055102 4.248496 5.891234 5.510357 3.928752 19 H 4.816062 1.769807 4.706117 2.395195 1.104717 11 12 13 14 15 11 C 0.000000 12 H 2.679219 0.000000 13 H 4.646883 2.477475 0.000000 14 H 1.111120 3.049039 5.037736 0.000000 15 O 1.431197 4.041115 5.855609 2.007564 0.000000 16 S 2.734850 4.962626 6.240628 3.433896 1.670724 17 O 3.352105 5.010650 6.080905 4.315106 2.600234 18 H 1.110092 2.476350 4.749518 1.811652 2.017287 19 H 4.036321 5.535975 5.883506 4.531748 3.622329 16 17 18 19 16 S 0.000000 17 O 1.458552 0.000000 18 H 3.376677 3.661610 0.000000 19 H 2.433873 2.956402 4.948250 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 -2.865196 -0.898558 0.147531 2 6 0 -1.642692 -1.429255 -0.264162 3 6 0 -0.524590 -0.594462 -0.431891 4 6 0 -0.641887 0.784243 -0.174649 5 6 0 -1.871629 1.303784 0.260391 6 6 0 -2.980184 0.470663 0.413237 7 1 0 0.950143 -0.979583 -1.943846 8 1 0 -3.728794 -1.550934 0.267581 9 1 0 -1.553800 -2.497405 -0.454190 10 6 0 0.774634 -1.168929 -0.867279 11 6 0 0.494967 1.743141 -0.381321 12 1 0 -1.963747 2.366925 0.481140 13 1 0 -3.931152 0.884242 0.743528 14 1 0 0.437215 2.203181 -1.391081 15 8 0 1.815540 1.193163 -0.337328 16 16 0 2.140771 -0.392777 0.075389 17 8 0 1.904376 -0.653812 1.490788 18 1 0 0.504432 2.544454 0.386866 19 1 0 0.813493 -2.265014 -0.735042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114168 0.7716657 0.6463842 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 343.9576463109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 -0.001813 0.000002 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) = -0.773090888188E-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 -0.000188423 -0.000134786 -0.000059868 2 6 0.000088604 -0.000107713 -0.000052633 3 6 -0.000008472 0.000398615 -0.000248882 4 6 -0.000218588 -0.000415701 0.000647837 5 6 0.000200639 0.000163827 0.000039624 6 6 -0.000143712 0.000069792 -0.000150889 7 1 0.000084075 -0.000020895 0.000036956 8 1 -0.000006373 -0.000030240 -0.000069019 9 1 -0.000004711 0.000014259 0.000027697 10 6 -0.000207502 0.000072984 0.000187294 11 6 0.000303216 0.000028012 -0.000637555 12 1 0.000017342 0.000037314 0.000086474 13 1 -0.000000438 -0.000025578 -0.000030786 14 1 -0.000090797 0.000379622 0.000218545 15 8 -0.000354160 0.000334504 0.001083758 16 16 -0.000081435 -0.000043686 -0.000261023 17 8 0.000342914 -0.000617899 -0.000390163 18 1 0.000253345 0.000003718 -0.000439604 19 1 0.000014475 -0.000106149 0.000012239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083758 RMS 0.000273893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657730 RMS 0.000199442 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= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2068D-01 7.2554D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02084 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06146 0.06704 0.07186 Eigenvalues --- 0.08797 0.09672 0.10480 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17558 Eigenvalues --- 0.21596 0.21999 0.22248 0.22765 0.23695 Eigenvalues --- 0.24583 0.26288 0.31468 0.32516 0.32997 Eigenvalues --- 0.33137 0.33389 0.34860 0.34913 0.34990 Eigenvalues --- 0.35000 0.35191 0.39262 0.40629 0.41461 Eigenvalues --- 0.43634 0.44833 0.45440 0.45816 0.47115 Eigenvalues --- 0.94779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.44158142D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.81900 9.22711 -2.67678 -2.76184 1.03051 Iteration 1 RMS(Cart)= 0.05469417 RMS(Int)= 0.00244167 Iteration 2 RMS(Cart)= 0.00273174 RMS(Int)= 0.00101694 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00101694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00105 -0.00033 0.00098 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64479 R3 2.05781 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65583 0.00004 -0.00143 -0.00022 -0.00182 2.65401 R5 2.05707 0.00000 -0.00013 -0.00003 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00199 0.00019 2.65978 R7 2.80773 -0.00007 -0.00198 0.00039 -0.00117 2.80656 R8 2.65333 0.00012 -0.00188 -0.00015 -0.00227 2.65106 R9 2.83751 0.00004 -0.00118 -0.00089 -0.00277 2.83474 R10 2.63639 -0.00011 0.00127 -0.00045 0.00100 2.63738 R11 2.05927 0.00000 -0.00019 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05670 R13 2.09210 0.00001 -0.00162 0.00055 -0.00108 2.09103 R14 3.46257 -0.00015 0.00651 -0.00197 0.00526 3.46783 R15 2.08761 0.00010 -0.00304 0.00178 -0.00125 2.08636 R16 2.09971 0.00040 -0.00106 0.00055 -0.00051 2.09920 R17 2.70457 0.00047 0.00481 -0.00171 0.00259 2.70716 R18 2.09777 0.00038 -0.00105 0.00082 -0.00023 2.09754 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00170 0.00041 -0.00129 2.75497 A1 2.09472 0.00000 0.00113 -0.00025 0.00101 2.09573 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09444 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10192 -0.00002 -0.00207 0.00010 -0.00244 2.09947 A5 2.09027 0.00003 0.00110 -0.00017 0.00117 2.09144 A6 2.09099 0.00000 0.00095 0.00008 0.00127 2.09226 A7 2.08720 0.00005 0.00109 0.00010 0.00137 2.08858 A8 2.09554 -0.00022 0.00855 -0.00026 0.01023 2.10577 A9 2.10041 0.00017 -0.00965 0.00018 -0.01169 2.08872 A10 2.08530 -0.00001 0.00074 0.00025 0.00166 2.08696 A11 2.13807 0.00035 -0.01389 0.00205 -0.01506 2.12300 A12 2.05948 -0.00034 0.01317 -0.00238 0.01333 2.07281 A13 2.10472 -0.00003 -0.00167 0.00001 -0.00230 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00118 2.09303 A15 2.08661 0.00003 0.00104 -0.00024 0.00112 2.08773 A16 2.09228 0.00001 0.00090 -0.00020 0.00075 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00029 2.09549 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.93634 0.00007 0.00653 -0.00109 0.00546 1.94180 A20 1.91498 -0.00040 -0.01551 0.00036 -0.01622 1.89876 A21 1.95984 0.00008 0.00464 -0.00060 0.00456 1.96440 A22 1.88561 0.00034 0.00108 0.00219 0.00321 1.88882 A23 1.85513 -0.00005 0.00096 0.00024 0.00100 1.85614 A24 1.90972 -0.00001 0.00289 -0.00101 0.00258 1.91230 A25 1.92851 0.00028 0.00035 0.00033 0.00177 1.93028 A26 2.03641 -0.00035 -0.00449 -0.00017 -0.00951 2.02690 A27 1.95216 -0.00024 0.00649 -0.00149 0.00601 1.95817 A28 1.80801 0.00004 0.01137 -0.00171 0.01085 1.81886 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A30 1.82167 0.00029 -0.01346 0.00257 -0.00899 1.81268 A31 2.15554 -0.00026 0.01213 -0.00190 0.00489 2.16043 A32 1.70103 0.00024 0.00578 -0.00202 0.00117 1.70221 A33 1.87821 -0.00053 -0.00393 0.00017 -0.00355 1.87466 A34 1.95849 0.00028 0.00578 -0.00043 0.00571 1.96421 D1 -0.01443 0.00013 0.00145 -0.00003 0.00133 -0.01310 D2 3.12439 0.00003 -0.00046 0.00058 0.00003 3.12441 D3 3.13319 0.00011 0.00109 0.00058 0.00164 3.13483 D4 -0.01118 0.00000 -0.00082 0.00119 0.00033 -0.01085 D5 0.00446 -0.00004 -0.00237 0.00087 -0.00150 0.00296 D6 -3.13155 -0.00003 -0.00160 0.00066 -0.00088 -3.13244 D7 3.14002 -0.00002 -0.00200 0.00026 -0.00181 3.13821 D8 0.00401 -0.00001 -0.00124 0.00004 -0.00119 0.00282 D9 0.00603 -0.00008 0.00179 -0.00063 0.00125 0.00729 D10 3.13877 -0.00015 -0.00826 0.00167 -0.00682 3.13196 D11 -3.13278 0.00003 0.00370 -0.00124 0.00256 -3.13022 D12 -0.00004 -0.00005 -0.00636 0.00107 -0.00551 -0.00555 D13 0.01216 -0.00006 -0.00405 0.00044 -0.00361 0.00855 D14 -3.10084 -0.00020 -0.00412 0.00372 -0.00076 -3.10160 D15 -3.12056 0.00001 0.00610 -0.00186 0.00427 -3.11629 D16 0.04963 -0.00012 0.00602 0.00142 0.00712 0.05675 D17 1.77598 0.00011 0.07894 -0.01038 0.06865 1.84464 D18 -2.42501 0.00032 0.07443 -0.00811 0.06564 -2.35936 D19 -0.29720 0.00008 0.07032 -0.00955 0.06057 -0.23663 D20 -1.37453 0.00003 0.06877 -0.00806 0.06065 -1.31388 D21 0.70767 0.00024 0.06426 -0.00579 0.05764 0.76531 D22 2.83547 0.00000 0.06015 -0.00723 0.05257 2.88804 D23 -0.02221 0.00016 0.00318 0.00040 0.00348 -0.01873 D24 3.11956 0.00003 0.00148 0.00074 0.00211 3.12167 D25 3.09207 0.00030 0.00266 -0.00266 0.00025 3.09232 D26 -0.04934 0.00017 0.00096 -0.00233 -0.00112 -0.05046 D27 1.64134 0.00005 -0.12630 0.01139 -0.11511 1.52623 D28 -0.41714 0.00003 -0.13848 0.01349 -0.12413 -0.54127 D29 -2.51247 0.00010 -0.12211 0.01137 -0.10975 -2.62223 D30 -1.47207 -0.00009 -0.12612 0.01458 -0.11210 -1.58417 D31 2.75264 -0.00011 -0.13830 0.01668 -0.12112 2.63152 D32 0.65731 -0.00004 -0.12194 0.01456 -0.10674 0.55056 D33 0.01394 -0.00010 0.00006 -0.00106 -0.00091 0.01303 D34 -3.13323 -0.00011 -0.00071 -0.00085 -0.00153 -3.13476 D35 -3.12783 0.00002 0.00175 -0.00140 0.00045 -3.12738 D36 0.00818 0.00001 0.00099 -0.00119 -0.00017 0.00801 D37 -0.99443 -0.00021 -0.02141 -0.00198 -0.02252 -1.01694 D38 1.03378 0.00004 -0.01387 -0.00325 -0.01687 1.01691 D39 1.11863 -0.00016 -0.02204 -0.00175 -0.02356 1.09508 D40 -3.13635 0.00009 -0.01450 -0.00301 -0.01791 3.12893 D41 3.13128 -0.00004 -0.01890 -0.00080 -0.01924 3.11204 D42 -1.12370 0.00021 -0.01136 -0.00206 -0.01359 -1.13729 D43 -0.10928 -0.00002 0.18968 -0.02349 0.16611 0.05683 D44 -2.23234 -0.00020 0.18342 -0.02254 0.16157 -2.07077 D45 2.05439 -0.00034 0.18451 -0.02353 0.16090 2.21530 D46 0.73620 0.00019 -0.10942 0.01720 -0.09309 0.64310 D47 -1.22779 0.00058 -0.10971 0.01814 -0.09147 -1.31926 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195675 0.001800 NO RMS Displacement 0.054898 0.001200 NO Predicted change in Energy=-1.651595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827762 -1.064194 0.079900 2 6 0 1.591225 -1.390679 0.637995 3 6 0 0.535015 -0.465422 0.610242 4 6 0 0.726279 0.792283 0.008043 5 6 0 1.967606 1.103055 -0.566934 6 6 0 3.016699 0.183555 -0.525240 7 1 0 -0.949940 -0.290317 2.154898 8 1 0 3.644770 -1.783630 0.110182 9 1 0 1.443865 -2.368269 1.093377 10 6 0 -0.788019 -0.808999 1.190977 11 6 0 -0.354508 1.832492 -0.001899 12 1 0 2.116090 2.067888 -1.051044 13 1 0 3.978674 0.434699 -0.968020 14 1 0 -0.309244 2.451875 0.919134 15 8 0 -1.700696 1.343438 -0.031078 16 16 0 -2.101502 -0.276717 0.025212 17 8 0 -1.861477 -0.956161 -1.242118 18 1 0 -0.292340 2.493250 -0.891597 19 1 0 -0.892293 -1.888523 1.397600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395380 0.000000 3 C 2.428267 1.404440 0.000000 4 C 2.804978 2.431109 1.407497 0.000000 5 C 2.419759 2.795036 2.428617 1.402880 0.000000 6 C 1.399561 2.421427 2.805218 2.429191 1.395641 7 H 4.378987 3.157421 2.149817 2.930992 4.226337 8 H 1.089040 2.156396 3.414427 3.894015 3.406511 9 H 2.154743 1.088472 2.163390 3.417890 3.883430 10 C 3.791238 2.510964 1.485165 2.501306 3.786776 11 C 4.303989 3.818923 2.538971 1.500078 2.498711 12 H 3.405209 3.884587 3.417210 2.163425 1.089638 13 H 2.160883 3.407521 3.893574 3.414475 2.156841 14 H 4.786216 4.296050 3.052672 2.157925 3.035088 15 O 5.129906 4.331258 2.946467 2.489078 3.715019 16 S 4.992069 3.905464 2.707229 3.023144 4.337286 17 O 4.873229 3.955348 3.068425 3.363992 4.399787 18 H 4.830554 4.579560 3.419616 2.177206 2.673089 19 H 4.031706 2.644373 2.163875 3.425983 4.581261 6 7 8 9 10 6 C 0.000000 7 H 4.810605 0.000000 8 H 2.160568 5.246161 0.000000 9 H 3.406690 3.342905 2.480415 0.000000 10 C 4.290273 1.106523 4.665580 2.724363 0.000000 11 C 3.789185 3.084255 5.392877 4.698954 2.930591 12 H 2.153665 5.023916 4.303428 4.972918 4.662294 13 H 1.088357 5.879583 2.488975 4.304793 5.378607 14 H 4.277078 3.075259 5.850482 5.132011 3.307026 15 O 4.882965 2.830420 6.194555 4.992938 2.638064 16 S 5.168253 2.421124 5.941182 4.252669 1.835094 17 O 5.060580 3.579660 5.729937 4.286476 2.663442 18 H 4.051994 4.178734 5.898822 5.530723 3.935437 19 H 4.824007 1.769487 4.717349 2.404234 1.104055 11 12 13 14 15 11 C 0.000000 12 H 2.694434 0.000000 13 H 4.654426 2.478591 0.000000 14 H 1.110850 3.148221 5.100646 0.000000 15 O 1.432566 4.016592 5.827427 2.016847 0.000000 16 S 2.738884 4.944045 6.201706 3.384745 1.669945 17 O 3.403775 5.000242 6.009741 4.323789 2.603964 18 H 1.109968 2.450897 4.741839 1.811283 2.011474 19 H 4.011703 5.540705 5.892354 4.405443 3.624942 16 17 18 19 16 S 0.000000 17 O 1.457869 0.000000 18 H 3.433122 3.805719 0.000000 19 H 2.437940 2.962554 4.979990 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 -2.839770 -0.909741 0.151100 2 6 0 -1.621303 -1.424827 -0.292870 3 6 0 -0.515922 -0.576684 -0.469612 4 6 0 -0.639653 0.796813 -0.188106 5 6 0 -1.863820 1.300954 0.275927 6 6 0 -2.961735 0.454684 0.437874 7 1 0 0.981255 -0.854462 -1.987180 8 1 0 -3.694990 -1.571521 0.280144 9 1 0 -1.526473 -2.489314 -0.499373 10 6 0 0.788042 -1.118308 -0.930086 11 6 0 0.496642 1.750855 -0.409174 12 1 0 -1.960564 2.360002 0.513350 13 1 0 -3.909835 0.854697 0.792299 14 1 0 0.488385 2.133495 -1.452009 15 8 0 1.813814 1.212827 -0.242348 16 16 0 2.125132 -0.392556 0.096095 17 8 0 1.844143 -0.735598 1.484889 18 1 0 0.468096 2.607542 0.296022 19 1 0 0.833467 -2.219867 -0.871423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871326 0.7813411 0.6543319 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 344.3139075828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011160 0.002695 -0.000089 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772029307949E-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 -0.000194987 -0.000039498 -0.000045563 2 6 0.000174059 -0.000197380 -0.000044633 3 6 -0.000009957 -0.000126774 0.000180411 4 6 0.000231021 0.000104906 0.000506763 5 6 0.000387855 0.000120007 -0.000159734 6 6 -0.000121459 0.000000987 -0.000082940 7 1 0.000125387 -0.000098608 -0.000000592 8 1 -0.000014035 -0.000006967 -0.000049507 9 1 0.000004249 0.000029284 0.000021117 10 6 -0.000283808 -0.000279481 0.000175159 11 6 0.000166722 0.000375476 -0.000641908 12 1 0.000016700 0.000012279 0.000068471 13 1 -0.000010284 -0.000036347 -0.000021524 14 1 -0.000084536 0.000263956 0.000140554 15 8 -0.000683341 0.000673080 0.000605307 16 16 -0.000180246 -0.000184123 0.000023129 17 8 0.000238257 -0.000535635 -0.000418496 18 1 0.000183099 0.000042872 -0.000276583 19 1 0.000055304 -0.000118033 0.000020570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683341 RMS 0.000251291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909160 RMS 0.000208157 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=-6.43D-01 Trust test=-6.43D-01 RLast= 4.50D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00752 0.01447 0.01618 0.01850 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04444 0.05935 0.06458 0.07113 Eigenvalues --- 0.07613 0.09511 0.10380 0.12303 0.12441 Eigenvalues --- 0.14628 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23492 Eigenvalues --- 0.24445 0.24731 0.32349 0.32503 0.32887 Eigenvalues --- 0.33138 0.33206 0.34308 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37444 0.39726 0.41452 Eigenvalues --- 0.43782 0.45088 0.45795 0.46231 0.57809 Eigenvalues --- 0.92243 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D44 D45 D28 D31 1 0.37888 0.37374 0.37091 -0.27493 -0.26485 D27 D30 D29 D32 D46 1 -0.25750 -0.24741 -0.24442 -0.23434 -0.22833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94190361D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.136D+01 DidBck=T Rises=F En-DIIS coefs: 0.32340 0.00000 0.00000 0.00000 0.67660 Iteration 1 RMS(Cart)= 0.11452428 RMS(Int)= 0.24389048 Iteration 2 RMS(Cart)= 0.09684906 RMS(Int)= 0.17407710 Iteration 3 RMS(Cart)= 0.06958744 RMS(Int)= 0.10995448 Iteration 4 RMS(Cart)= 0.06655823 RMS(Int)= 0.05546689 Iteration 5 RMS(Cart)= 0.03824395 RMS(Int)= 0.03359676 Iteration 6 RMS(Cart)= 0.00705819 RMS(Int)= 0.03318112 Iteration 7 RMS(Cart)= 0.00023408 RMS(Int)= 0.03318074 Iteration 8 RMS(Cart)= 0.00001026 RMS(Int)= 0.03318074 Iteration 9 RMS(Cart)= 0.00000069 RMS(Int)= 0.03318074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00037 -0.00866 -0.00053 2.63635 R2 2.64479 0.00003 0.00010 -0.00050 0.01240 2.65719 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00070 2.05728 R4 2.65401 0.00011 0.00026 0.01343 0.00952 2.66353 R5 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R6 2.65978 0.00056 0.00064 -0.00383 -0.01112 2.64866 R7 2.80656 0.00011 0.00056 0.00526 0.03834 2.84490 R8 2.65106 0.00032 0.00057 0.01702 0.00912 2.66018 R9 2.83474 0.00059 0.00092 0.01981 -0.00651 2.82822 R10 2.63738 -0.00007 -0.00030 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05670 -0.00001 0.00002 0.00008 0.00010 2.05680 R13 2.09103 -0.00007 -0.00070 0.00428 0.00357 2.09460 R14 3.46783 0.00014 0.00154 -0.03625 -0.00857 3.45926 R15 2.08636 0.00011 -0.00012 0.00577 0.00564 2.09201 R16 2.09920 0.00026 0.00010 0.00283 0.00293 2.10213 R17 2.70716 0.00073 0.00190 -0.00974 -0.03726 2.66989 R18 2.09754 0.00026 0.00047 0.00227 0.00274 2.10027 R19 3.15574 0.00091 0.00235 0.01827 0.00788 3.16362 R20 2.75497 0.00065 0.00103 0.01322 0.01425 2.76922 A1 2.09573 0.00012 0.00021 -0.00807 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00597 0.00295 2.09633 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09276 A4 2.09947 -0.00002 -0.00019 0.01723 0.00590 2.10537 A5 2.09144 0.00002 0.00030 -0.00682 -0.00096 2.09049 A6 2.09226 0.00000 -0.00011 -0.01039 -0.00494 2.08732 A7 2.08858 -0.00001 0.00020 -0.00739 -0.00935 2.07923 A8 2.10577 -0.00018 -0.00030 -0.07544 -0.02869 2.07708 A9 2.08872 0.00019 0.00000 0.08346 0.03790 2.12662 A10 2.08696 -0.00014 -0.00032 -0.01458 0.00982 2.09678 A11 2.12300 0.00025 0.00093 0.11948 0.01454 2.13754 A12 2.07281 -0.00010 -0.00041 -0.10395 -0.02405 2.04876 A13 2.10242 -0.00005 -0.00005 0.01826 -0.00149 2.10094 A14 2.09303 0.00002 -0.00010 -0.01046 -0.00072 2.09231 A15 2.08773 0.00003 0.00015 -0.00779 0.00219 2.08992 A16 2.09302 0.00010 0.00023 -0.00521 -0.00306 2.08997 A17 2.09549 -0.00007 -0.00037 0.00085 -0.00048 2.09501 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.94180 -0.00001 0.00085 -0.03069 -0.03399 1.90781 A20 1.89876 -0.00031 -0.00540 0.08519 0.05964 1.95840 A21 1.96440 0.00007 0.00090 -0.02688 -0.01198 1.95242 A22 1.88882 0.00024 0.00200 -0.01505 -0.00968 1.87914 A23 1.85614 -0.00005 -0.00012 -0.00583 -0.00871 1.84742 A24 1.91230 0.00009 0.00202 -0.00927 0.00159 1.91389 A25 1.93028 0.00020 0.00247 -0.00359 0.05610 1.98638 A26 2.02690 -0.00027 -0.00107 0.08309 -0.08344 1.94345 A27 1.95817 -0.00013 -0.00142 -0.05634 -0.04079 1.91738 A28 1.81886 -0.00001 -0.00125 -0.08501 -0.02991 1.78895 A29 1.90751 -0.00002 0.00024 0.00031 -0.00780 1.89970 A30 1.81268 0.00024 0.00099 0.06076 0.11147 1.92415 A31 2.16043 -0.00031 -0.00170 -0.02450 -0.18445 1.97598 A32 1.70221 0.00045 -0.00139 -0.01942 -0.11195 1.59026 A33 1.87466 -0.00040 -0.00252 0.01478 0.00176 1.87642 A34 1.96421 0.00010 0.00405 -0.02170 -0.00667 1.95754 D1 -0.01310 0.00007 0.00343 0.01205 0.01583 0.00273 D2 3.12441 0.00000 0.00343 0.01866 0.02345 -3.13532 D3 3.13483 0.00007 0.00377 0.00957 0.01298 -3.13537 D4 -0.01085 0.00000 0.00377 0.01617 0.02060 0.00975 D5 0.00296 -0.00002 -0.00216 -0.00200 -0.00485 -0.00190 D6 -3.13244 0.00000 -0.00148 -0.00519 -0.00707 -3.13950 D7 3.13821 -0.00002 -0.00250 0.00050 -0.00199 3.13622 D8 0.00282 0.00000 -0.00182 -0.00269 -0.00421 -0.00139 D9 0.00729 -0.00005 -0.00032 -0.01083 -0.01021 -0.00293 D10 3.13196 -0.00016 -0.00550 0.03350 0.03104 -3.12019 D11 -3.13022 0.00002 -0.00032 -0.01745 -0.01782 3.13514 D12 -0.00555 -0.00008 -0.00551 0.02688 0.02343 0.01788 D13 0.00855 -0.00003 -0.00403 -0.00054 -0.00625 0.00230 D14 -3.10160 -0.00022 -0.01350 -0.03402 -0.05402 3.12756 D15 -3.11629 0.00008 0.00111 -0.04289 -0.04806 3.11884 D16 0.05675 -0.00011 -0.00836 -0.07637 -0.09583 -0.03908 D17 1.84464 0.00004 0.01524 -0.40011 -0.38289 1.46174 D18 -2.35936 0.00013 0.01480 -0.38319 -0.37876 -2.73812 D19 -0.23663 0.00007 0.01419 -0.35314 -0.34191 -0.57854 D20 -1.31388 -0.00007 0.01006 -0.35666 -0.34095 -1.65483 D21 0.76531 0.00002 0.00962 -0.33973 -0.33681 0.42849 D22 2.88804 -0.00004 0.00900 -0.30968 -0.29997 2.58807 D23 -0.01873 0.00008 0.00532 0.01050 0.01723 -0.00151 D24 3.12167 -0.00001 0.00538 0.01979 0.02561 -3.13590 D25 3.09232 0.00028 0.01454 0.04701 0.06328 -3.12759 D26 -0.05046 0.00018 0.01460 0.05630 0.07166 0.02120 D27 1.52623 0.00010 0.00545 0.82330 0.81369 2.33992 D28 -0.54127 0.00015 0.00596 0.87996 0.86978 0.32850 D29 -2.62223 0.00013 0.00655 0.78152 0.81398 -1.80825 D30 -1.58417 -0.00009 -0.00395 0.78856 0.76659 -0.81757 D31 2.63152 -0.00004 -0.00344 0.84522 0.82267 -2.82899 D32 0.55056 -0.00006 -0.00286 0.74677 0.76688 1.31744 D33 0.01303 -0.00006 -0.00223 -0.00928 -0.01174 0.00129 D34 -3.13476 -0.00008 -0.00292 -0.00610 -0.00954 3.13889 D35 -3.12738 0.00003 -0.00229 -0.01853 -0.02011 3.13569 D36 0.00801 0.00002 -0.00298 -0.01536 -0.01791 -0.00989 D37 -1.01694 -0.00006 -0.00874 0.07843 0.10007 -0.91688 D38 1.01691 0.00012 -0.00566 0.05116 0.05040 1.06731 D39 1.09508 -0.00011 -0.00971 0.08250 0.08808 1.18315 D40 3.12893 0.00007 -0.00663 0.05523 0.03841 -3.11584 D41 3.11204 0.00001 -0.00765 0.06232 0.07331 -3.09783 D42 -1.13729 0.00019 -0.00456 0.03505 0.02365 -1.11364 D43 0.05683 -0.00007 -0.00710 -1.21248 -1.16402 -1.10719 D44 -2.07077 -0.00015 -0.00867 -1.19556 -1.16659 3.04582 D45 2.21530 -0.00022 -0.00884 -1.18680 -1.18964 1.02566 D46 0.64310 0.00011 0.00889 0.73063 0.67812 1.32122 D47 -1.31926 0.00030 0.01115 0.73057 0.73034 -0.58892 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.461044 0.001800 NO RMS Displacement 0.348034 0.001200 NO Predicted change in Energy=-8.089938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885198 -1.022929 0.179019 2 6 0 1.624226 -1.397527 0.643696 3 6 0 0.531269 -0.512814 0.546936 4 6 0 0.726900 0.753847 -0.020350 5 6 0 2.000363 1.129846 -0.487849 6 6 0 3.075296 0.249061 -0.389388 7 1 0 -0.844373 -0.746573 2.175279 8 1 0 3.722229 -1.715134 0.252676 9 1 0 1.482110 -2.381200 1.088626 10 6 0 -0.806896 -0.944023 1.085237 11 6 0 -0.383808 1.744807 -0.176006 12 1 0 2.148980 2.117786 -0.923372 13 1 0 4.058259 0.541474 -0.753965 14 1 0 -0.114888 2.775068 0.145983 15 8 0 -1.472304 1.434499 0.669585 16 16 0 -2.191497 -0.033328 0.307766 17 8 0 -2.160202 -0.325153 -1.127949 18 1 0 -0.716722 1.775351 -1.235949 19 1 0 -0.966173 -2.033432 0.969653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395098 0.000000 3 C 2.436505 1.409479 0.000000 4 C 2.802665 2.423749 1.401611 0.000000 5 C 2.421174 2.794545 2.434614 1.407707 0.000000 6 C 1.406123 2.425720 2.815888 2.430219 1.393183 7 H 4.239236 2.977157 2.144420 3.088842 4.325011 8 H 1.088667 2.157635 3.422628 3.891324 3.406921 9 H 2.154284 1.088932 2.165270 3.410087 3.883465 10 C 3.802502 2.512166 1.505456 2.541184 3.828346 11 C 4.298000 3.818164 2.541036 1.496631 2.481873 12 H 3.409013 3.884391 3.420358 2.167508 1.089860 13 H 2.166538 3.411407 3.904295 3.417783 2.156834 14 H 4.840082 4.547833 3.374678 2.195817 2.753686 15 O 5.026672 4.196372 2.796673 2.403288 3.673129 16 S 5.173850 4.066157 2.774990 3.040452 4.422405 17 O 5.258433 4.314001 3.175606 3.275114 4.453880 18 H 4.775597 4.368095 3.157826 2.145972 2.891173 19 H 4.059468 2.687153 2.175615 3.408156 4.575038 6 7 8 9 10 6 C 0.000000 7 H 4.788800 0.000000 8 H 2.165370 5.048600 0.000000 9 H 3.411897 3.043903 2.482053 0.000000 10 C 4.320809 1.108414 4.669127 2.702784 0.000000 11 C 3.774678 3.456536 5.386511 4.701583 2.999924 12 H 2.152983 5.173621 4.306911 4.973302 4.705995 13 H 1.088410 5.854514 2.493696 4.309722 5.409168 14 H 4.104219 4.129425 5.907349 5.479607 3.897783 15 O 4.817401 2.723691 6.089103 4.843936 2.504576 16 S 5.320233 2.410616 6.148469 4.429180 1.830559 17 O 5.318424 3.580547 6.200094 4.733600 2.666951 18 H 4.174402 4.244158 5.839844 5.245515 3.576455 19 H 4.836346 1.767590 4.753576 2.475720 1.107041 11 12 13 14 15 11 C 0.000000 12 H 2.666961 0.000000 13 H 4.638319 2.481694 0.000000 14 H 1.112399 2.588559 4.818091 0.000000 15 O 1.412848 4.014734 5.780234 1.978348 0.000000 16 S 2.581384 4.998273 6.365306 3.496509 1.674117 17 O 2.889032 4.957706 6.289687 3.926523 2.607816 18 H 1.111416 2.902966 4.955320 1.808694 2.078014 19 H 3.990836 5.524521 5.903043 4.952251 3.517492 16 17 18 19 16 S 0.000000 17 O 1.465407 0.000000 18 H 2.798096 2.550964 0.000000 19 H 2.437196 2.957001 4.408371 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 -2.950366 -0.833908 0.132897 2 6 0 -1.719567 -1.441637 -0.116305 3 6 0 -0.547707 -0.667669 -0.236093 4 6 0 -0.633555 0.725161 -0.105058 5 6 0 -1.876722 1.336163 0.145645 6 6 0 -3.030217 0.563842 0.263659 7 1 0 0.845292 -1.520070 -1.625879 8 1 0 -3.849289 -1.440351 0.229631 9 1 0 -1.662526 -2.523846 -0.222801 10 6 0 0.756431 -1.358712 -0.532879 11 6 0 0.564750 1.616643 -0.201111 12 1 0 -1.939531 2.419980 0.241505 13 1 0 -3.989687 1.038707 0.460020 14 1 0 0.408735 2.511058 -0.843849 15 8 0 1.641555 0.963799 -0.841755 16 16 0 2.200944 -0.369608 0.001915 17 8 0 2.098728 -0.188619 1.452506 18 1 0 0.867757 1.952534 0.814079 19 1 0 0.803601 -2.365007 -0.073874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709598 0.7487845 0.6343877 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 344.8986271169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997185 0.073944 -0.012327 0.001766 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) = -0.741539171090E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-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 -0.001619980 0.003620011 -0.001389877 2 6 -0.000103156 0.001005802 -0.000139046 3 6 -0.006058925 -0.005802001 0.003634961 4 6 0.009171297 0.001277384 -0.000806876 5 6 0.000190272 -0.001977344 0.001282453 6 6 -0.000836538 -0.004193945 0.001434685 7 1 -0.000082332 0.000599186 -0.000138740 8 1 -0.000225890 0.000301250 0.000092950 9 1 0.000107781 0.000211365 -0.000443662 10 6 0.006431315 -0.004941693 -0.003250001 11 6 0.007632726 0.009610137 -0.003704835 12 1 -0.000311409 -0.000548143 -0.000098719 13 1 -0.000254763 -0.000260127 0.000311704 14 1 0.001891511 -0.001096286 -0.000216068 15 8 -0.012260987 0.013909901 -0.000954345 16 16 -0.002855408 -0.017412118 0.006911218 17 8 -0.000716329 0.003112216 -0.000166057 18 1 -0.001488390 0.001368028 -0.001429077 19 1 0.001389204 0.001216377 -0.000930669 ------------------------------------------------------------------- Cartesian Forces: Max 0.017412118 RMS 0.004561504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013912573 RMS 0.002952683 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= 3.16D-03 DEPred=-8.09D-03 R=-3.90D-01 Trust test=-3.90D-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 -0.51903. Iteration 1 RMS(Cart)= 0.09267263 RMS(Int)= 0.06884915 Iteration 2 RMS(Cart)= 0.06289394 RMS(Int)= 0.01317040 Iteration 3 RMS(Cart)= 0.01296862 RMS(Int)= 0.00614189 Iteration 4 RMS(Cart)= 0.00021819 RMS(Int)= 0.00613911 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00613911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 -0.00266 -0.00023 0.00000 -0.00169 2.63466 R2 2.65719 -0.00500 -0.00650 0.00000 -0.00875 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00230 -0.00400 0.00000 -0.00323 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64866 0.00673 0.00567 0.00000 0.00732 2.65598 R7 2.84490 -0.00604 -0.01929 0.00000 -0.02443 2.82047 R8 2.66018 -0.00147 -0.00355 0.00000 -0.00211 2.65807 R9 2.82822 0.00989 0.00482 0.00000 0.00919 2.83741 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 -0.00040 -0.00007 0.00000 -0.00007 2.05673 R13 2.09460 -0.00003 -0.00130 0.00000 -0.00130 2.09330 R14 3.45926 0.00129 0.00172 0.00000 -0.00211 3.45715 R15 2.09201 -0.00130 -0.00228 0.00000 -0.00228 2.08973 R16 2.10213 -0.00062 -0.00125 0.00000 -0.00125 2.10088 R17 2.66989 0.01390 0.01800 0.00000 0.02318 2.69307 R18 2.10027 0.00185 -0.00130 0.00000 -0.00130 2.09897 R19 3.16362 0.01391 -0.00333 0.00000 -0.00239 3.16124 R20 2.76922 -0.00047 -0.00672 0.00000 -0.00672 2.76250 A1 2.09409 0.00102 0.00033 0.00000 -0.00071 2.09338 A2 2.09633 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09276 -0.00054 0.00087 0.00000 0.00139 2.09415 A4 2.10537 0.00061 -0.00179 0.00000 0.00026 2.10564 A5 2.09049 -0.00044 -0.00011 0.00000 -0.00114 2.08935 A6 2.08732 -0.00017 0.00191 0.00000 0.00088 2.08820 A7 2.07923 -0.00059 0.00414 0.00000 0.00426 2.08349 A8 2.07708 -0.00435 0.00958 0.00000 0.00094 2.07801 A9 2.12662 0.00494 -0.01360 0.00000 -0.00495 2.12166 A10 2.09678 -0.00251 -0.00596 0.00000 -0.01009 2.08668 A11 2.13754 0.00020 0.00027 0.00000 0.01861 2.15615 A12 2.04876 0.00230 0.00556 0.00000 -0.00843 2.04033 A13 2.10094 0.00063 0.00196 0.00000 0.00537 2.10630 A14 2.09231 -0.00049 -0.00024 0.00000 -0.00193 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 2.09081 A17 2.09501 -0.00065 0.00040 0.00000 0.00058 2.09559 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00143 2.09677 A19 1.90781 -0.00092 0.01481 0.00000 0.01534 1.92315 A20 1.95840 0.00144 -0.02253 0.00000 -0.01898 1.93942 A21 1.95242 -0.00092 0.00385 0.00000 0.00157 1.95399 A22 1.87914 -0.00092 0.00336 0.00000 0.00374 1.88288 A23 1.84742 0.00078 0.00400 0.00000 0.00443 1.85185 A24 1.91389 0.00048 -0.00216 0.00000 -0.00464 1.90925 A25 1.98638 0.00105 -0.03003 0.00000 -0.03823 1.94815 A26 1.94345 -0.00356 0.04824 0.00000 0.07942 2.02287 A27 1.91738 0.00013 0.01805 0.00000 0.01168 1.92906 A28 1.78895 0.00215 0.00989 0.00000 -0.00041 1.78854 A29 1.89970 -0.00030 0.00409 0.00000 0.00610 1.90581 A30 1.92415 0.00070 -0.05319 0.00000 -0.06269 1.86146 A31 1.97598 0.00050 0.09320 0.00000 0.12666 2.10264 A32 1.59026 0.00321 0.05749 0.00000 0.07423 1.66449 A33 1.87642 0.00012 0.00093 0.00000 0.00201 1.87843 A34 1.95754 -0.00410 0.00049 0.00000 -0.00130 1.95624 D1 0.00273 -0.00007 -0.00891 0.00000 -0.00884 -0.00611 D2 -3.13532 -0.00022 -0.01219 0.00000 -0.01255 3.13532 D3 -3.13537 -0.00003 -0.00759 0.00000 -0.00738 3.14043 D4 0.00975 -0.00018 -0.01086 0.00000 -0.01108 -0.00133 D5 -0.00190 0.00004 0.00330 0.00000 0.00358 0.00168 D6 -3.13950 0.00008 0.00413 0.00000 0.00411 -3.13539 D7 3.13622 0.00000 0.00197 0.00000 0.00211 3.13833 D8 -0.00139 0.00004 0.00280 0.00000 0.00265 0.00126 D9 -0.00293 -0.00001 0.00465 0.00000 0.00410 0.00117 D10 -3.12019 -0.00016 -0.01257 0.00000 -0.01345 -3.13363 D11 3.13514 0.00014 0.00792 0.00000 0.00779 -3.14025 D12 0.01788 -0.00001 -0.00930 0.00000 -0.00975 0.00812 D13 0.00230 0.00012 0.00512 0.00000 0.00579 0.00808 D14 3.12756 -0.00081 0.02843 0.00000 0.03048 -3.12515 D15 3.11884 0.00015 0.02273 0.00000 0.02388 -3.14047 D16 -0.03908 -0.00079 0.04604 0.00000 0.04857 0.00948 D17 1.46174 0.00010 0.16310 0.00000 0.16328 1.62503 D18 -2.73812 -0.00076 0.16251 0.00000 0.16599 -2.57213 D19 -0.57854 0.00027 0.14602 0.00000 0.14704 -0.43151 D20 -1.65483 0.00003 0.14549 0.00000 0.14520 -1.50963 D21 0.42849 -0.00083 0.14490 0.00000 0.14791 0.57640 D22 2.58807 0.00019 0.12841 0.00000 0.12895 2.71703 D23 -0.00151 -0.00016 -0.01075 0.00000 -0.01108 -0.01259 D24 -3.13590 -0.00044 -0.01439 0.00000 -0.01428 3.13300 D25 -3.12759 0.00075 -0.03297 0.00000 -0.03441 3.12119 D26 0.02120 0.00047 -0.03661 0.00000 -0.03761 -0.01641 D27 2.33992 0.00124 -0.36259 0.00000 -0.35954 1.98038 D28 0.32850 0.00024 -0.38701 0.00000 -0.38657 -0.05807 D29 -1.80825 0.00168 -0.36551 0.00000 -0.36983 -2.17808 D30 -0.81757 0.00029 -0.33970 0.00000 -0.33548 -1.15306 D31 -2.82899 -0.00071 -0.36413 0.00000 -0.36251 3.09168 D32 1.31744 0.00073 -0.34263 0.00000 -0.34577 0.97167 D33 0.00129 0.00008 0.00657 0.00000 0.00641 0.00769 D34 3.13889 0.00004 0.00575 0.00000 0.00588 -3.13842 D35 3.13569 0.00036 0.01020 0.00000 0.00961 -3.13788 D36 -0.00989 0.00031 0.00938 0.00000 0.00908 -0.00081 D37 -0.91688 0.00276 -0.04025 0.00000 -0.04537 -0.96225 D38 1.06731 -0.00044 -0.01741 0.00000 -0.01861 1.04870 D39 1.18315 0.00189 -0.03349 0.00000 -0.03551 1.14765 D40 -3.11584 -0.00131 -0.01064 0.00000 -0.00875 -3.12459 D41 -3.09783 0.00255 -0.02807 0.00000 -0.03066 -3.12849 D42 -1.11364 -0.00064 -0.00522 0.00000 -0.00390 -1.11754 D43 -1.10719 0.00571 0.51794 0.00000 0.51321 -0.59398 D44 3.04582 0.00498 0.52164 0.00000 0.51758 -2.71978 D45 1.02566 0.00392 0.53395 0.00000 0.53608 1.56174 D46 1.32122 -0.00470 -0.30365 0.00000 -0.29444 1.02679 D47 -0.58892 -0.00557 -0.33159 0.00000 -0.33016 -0.91908 Item Value Threshold Converged? Maximum Force 0.013913 0.000450 NO RMS Force 0.002953 0.000300 NO Maximum Displacement 0.711325 0.001800 NO RMS Displacement 0.158537 0.001200 NO Predicted change in Energy=-3.794885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860071 -1.040560 0.139730 2 6 0 1.609260 -1.394344 0.643827 3 6 0 0.528306 -0.494925 0.577441 4 6 0 0.718579 0.769830 -0.005287 5 6 0 1.981290 1.113278 -0.521133 6 6 0 3.047375 0.218574 -0.446512 7 1 0 -0.883640 -0.570410 2.188827 8 1 0 3.689957 -1.743079 0.196924 9 1 0 1.466458 -2.375692 1.093173 10 6 0 -0.792659 -0.906434 1.137223 11 6 0 -0.361837 1.807583 -0.106541 12 1 0 2.130543 2.089969 -0.980949 13 1 0 4.021444 0.494690 -0.845891 14 1 0 -0.136533 2.696193 0.522400 15 8 0 -1.648212 1.415032 0.364718 16 16 0 -2.170296 -0.164554 0.189279 17 8 0 -2.058467 -0.630171 -1.191916 18 1 0 -0.494050 2.130562 -1.161018 19 1 0 -0.909621 -2.005917 1.155332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394204 0.000000 3 C 2.434428 1.407772 0.000000 4 C 2.807941 2.428644 1.405483 0.000000 5 C 2.418267 2.789929 2.429886 1.406589 0.000000 6 C 1.401492 2.420437 2.811275 2.433485 1.393772 7 H 4.293625 3.046382 2.143794 3.029437 4.287950 8 H 1.088813 2.156534 3.420339 3.896753 3.404985 9 H 2.152624 1.088737 2.164115 3.414711 3.878653 10 C 3.788855 2.500142 1.492529 2.529631 3.811059 11 C 4.307350 3.834138 2.561587 1.501493 2.478748 12 H 3.404166 3.879700 3.417224 2.165254 1.089786 13 H 2.162691 3.406809 3.899645 3.419245 2.156467 14 H 4.805142 4.449160 3.260103 2.172681 2.842491 15 O 5.138596 4.310640 2.903518 2.480905 3.748209 16 S 5.106313 4.000505 2.746319 3.042455 4.401501 17 O 5.112115 4.172066 3.136927 3.328676 4.450753 18 H 4.795632 4.484009 3.310685 2.158188 2.751659 19 H 4.021684 2.642048 2.164414 3.420942 4.571354 6 7 8 9 10 6 C 0.000000 7 H 4.797956 0.000000 8 H 2.162175 5.124511 0.000000 9 H 3.405898 3.159504 2.479397 0.000000 10 C 4.303454 1.107728 4.655962 2.695231 0.000000 11 C 3.776672 3.346019 5.395954 4.720357 3.016363 12 H 2.151354 5.119609 4.302489 4.968413 4.691502 13 H 1.088373 5.865476 2.490976 4.304303 5.391798 14 H 4.149054 3.742438 5.869846 5.349709 3.713143 15 O 4.913058 2.802485 6.204665 4.959981 2.591899 16 S 5.270209 2.412134 6.069132 4.351107 1.829444 17 O 5.229304 3.579554 6.017626 4.549019 2.665235 18 H 4.087531 4.320705 5.861315 5.406598 3.820265 19 H 4.813738 1.769030 4.705714 2.405483 1.105835 11 12 13 14 15 11 C 0.000000 12 H 2.656367 0.000000 13 H 4.635027 2.477633 0.000000 14 H 1.111735 2.786969 4.899756 0.000000 15 O 1.425112 4.067598 5.870060 1.987816 0.000000 16 S 2.692092 4.994950 6.312197 3.525768 1.672855 17 O 3.162157 4.999147 6.192768 4.206829 2.602743 18 H 1.110729 2.631075 4.813010 1.811533 2.042534 19 H 4.054032 5.530152 5.879910 4.807089 3.587963 16 17 18 19 16 S 0.000000 17 O 1.461849 0.000000 18 H 3.146532 3.173327 0.000000 19 H 2.431702 2.953320 4.759059 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 -2.910639 -0.871281 0.138544 2 6 0 -1.681680 -1.436790 -0.198598 3 6 0 -0.536543 -0.630872 -0.343443 4 6 0 -0.640055 0.756445 -0.143397 5 6 0 -1.881877 1.316165 0.207438 6 6 0 -3.011683 0.511436 0.343641 7 1 0 0.894143 -1.251314 -1.814511 8 1 0 -3.790605 -1.503251 0.247109 9 1 0 -1.606233 -2.512121 -0.351313 10 6 0 0.758942 -1.272055 -0.715261 11 6 0 0.514488 1.704626 -0.293285 12 1 0 -1.964298 2.390411 0.371249 13 1 0 -3.968810 0.954318 0.612560 14 1 0 0.369020 2.394541 -1.152827 15 8 0 1.775352 1.108772 -0.586753 16 16 0 2.172024 -0.390137 0.041233 17 8 0 2.000237 -0.441147 1.492057 18 1 0 0.652080 2.300418 0.633978 19 1 0 0.791881 -2.337849 -0.422229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0763010 0.7571133 0.6363976 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 343.8959846088 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027594 -0.004459 0.000672 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 -0.034084 0.005762 -0.000991 Ang= -3.96 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) = -0.776530067950E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 -0.000528778 0.000882616 -0.000442973 2 6 -0.000025061 0.000318276 -0.000125563 3 6 -0.001824434 -0.001033823 0.000607136 4 6 0.001913664 -0.000581523 0.002067178 5 6 -0.000025919 -0.000354065 0.000571504 6 6 -0.000332677 -0.001153068 0.000251587 7 1 -0.000069057 0.000291073 0.000069622 8 1 -0.000067626 0.000079284 0.000028181 9 1 0.000031686 0.000015396 -0.000134667 10 6 0.002003279 -0.000649101 -0.001298341 11 6 0.000709308 0.001532533 -0.002168170 12 1 -0.000104664 -0.000119250 -0.000073680 13 1 -0.000077171 -0.000059322 0.000080722 14 1 0.000286647 -0.000194023 0.000247116 15 8 -0.002231136 0.003877561 0.000241015 16 16 0.000533367 -0.004144462 0.001276997 17 8 -0.000207075 0.000606417 -0.000110389 18 1 -0.000353465 0.000421821 -0.000737622 19 1 0.000369113 0.000263659 -0.000349653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004144462 RMS 0.001117288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589830 RMS 0.000722040 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 0.00866 0.01597 0.01620 0.01724 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02518 0.04399 0.05873 0.06565 0.07097 Eigenvalues --- 0.07570 0.09838 0.10704 0.12175 0.12358 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20382 0.21734 0.22001 0.22686 0.23078 Eigenvalues --- 0.24281 0.24714 0.32494 0.32553 0.32892 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38370 0.39560 0.41447 Eigenvalues --- 0.43924 0.45746 0.46105 0.46436 0.50197 Eigenvalues --- 0.91973 RFO step: Lambda=-1.85337890D-04 EMin= 2.75818739D-04 Quartic linear search produced a step of -0.10230. Iteration 1 RMS(Cart)= 0.01832957 RMS(Int)= 0.00052941 Iteration 2 RMS(Cart)= 0.00028629 RMS(Int)= 0.00048191 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 -0.00087 0.00013 -0.00157 -0.00156 2.63310 R2 2.64844 -0.00140 -0.00039 -0.00147 -0.00203 2.64641 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00080 2.65951 R5 2.05742 -0.00007 -0.00003 -0.00004 -0.00007 2.05734 R6 2.65598 0.00040 0.00037 -0.00256 -0.00210 2.65388 R7 2.82047 -0.00284 -0.00130 -0.00425 -0.00598 2.81449 R8 2.65807 -0.00048 -0.00048 -0.00050 -0.00086 2.65720 R9 2.83741 0.00247 0.00001 0.00321 0.00355 2.84096 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00063 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 2.09330 0.00016 -0.00012 0.00079 0.00067 2.09397 R14 3.45715 -0.00033 0.00055 -0.00263 -0.00240 3.45475 R15 2.08973 -0.00031 -0.00022 -0.00041 -0.00063 2.08910 R16 2.10088 0.00004 -0.00012 0.00026 0.00015 2.10102 R17 2.69307 0.00235 0.00118 0.00111 0.00271 2.69578 R18 2.09897 0.00086 -0.00012 0.00235 0.00222 2.10120 R19 3.16124 0.00359 -0.00041 0.00730 0.00702 3.16826 R20 2.76250 -0.00010 -0.00064 0.00107 0.00043 2.76292 A1 2.09338 0.00010 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 0.00015 2.09429 A4 2.10564 0.00008 -0.00038 0.00077 0.00054 2.10617 A5 2.08935 -0.00009 0.00009 -0.00042 -0.00041 2.08894 A6 2.08820 0.00001 0.00029 -0.00034 -0.00013 2.08807 A7 2.08349 0.00015 0.00038 0.00001 0.00042 2.08391 A8 2.07801 -0.00100 0.00179 -0.00551 -0.00437 2.07365 A9 2.12166 0.00084 -0.00217 0.00547 0.00392 2.12558 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00118 2.08550 A11 2.15615 0.00081 -0.00185 0.00428 0.00377 2.15992 A12 2.04033 -0.00012 0.00196 -0.00344 -0.00260 2.03772 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 2.09081 0.00014 0.00015 -0.00034 -0.00021 2.09060 A17 2.09559 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09714 A19 1.92315 0.00011 0.00135 -0.00281 -0.00140 1.92175 A20 1.93942 0.00005 -0.00250 0.00629 0.00405 1.94347 A21 1.95399 -0.00040 0.00060 -0.00325 -0.00284 1.95115 A22 1.88288 -0.00024 0.00028 -0.00243 -0.00215 1.88073 A23 1.85185 0.00023 0.00034 0.00163 0.00200 1.85385 A24 1.90925 0.00027 0.00005 0.00032 0.00022 1.90947 A25 1.94815 -0.00011 -0.00201 0.00199 -0.00070 1.94744 A26 2.02287 -0.00096 0.00138 -0.00825 -0.00443 2.01845 A27 1.92906 0.00049 0.00236 -0.00053 0.00138 1.93043 A28 1.78854 0.00003 0.00199 -0.00391 -0.00272 1.78582 A29 1.90581 0.00003 0.00018 0.00152 0.00184 1.90765 A30 1.86146 0.00054 -0.00407 0.00966 0.00482 1.86628 A31 2.10264 -0.00162 0.00541 -0.01728 -0.00919 2.09346 A32 1.66449 0.00128 0.00374 -0.00109 0.00399 1.66848 A33 1.87843 0.00016 -0.00002 0.00120 0.00124 1.87967 A34 1.95624 -0.00078 0.00023 -0.00447 -0.00440 1.95184 D1 -0.00611 -0.00001 -0.00085 0.00341 0.00256 -0.00355 D2 3.13532 -0.00015 -0.00112 0.00276 0.00162 3.13694 D3 3.14043 0.00003 -0.00074 0.00205 0.00132 -3.14143 D4 -0.00133 -0.00010 -0.00101 0.00141 0.00039 -0.00094 D5 0.00168 0.00003 0.00028 -0.00156 -0.00126 0.00042 D6 -3.13539 0.00005 0.00039 -0.00132 -0.00093 -3.13632 D7 3.13833 -0.00001 0.00017 -0.00021 -0.00003 3.13831 D8 0.00126 0.00001 0.00028 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00050 -0.00109 -0.00062 0.00056 D10 -3.13363 -0.00030 -0.00110 0.00408 0.00293 -3.13070 D11 -3.14025 0.00010 0.00076 -0.00044 0.00032 -3.13993 D12 0.00812 -0.00016 -0.00084 0.00473 0.00387 0.01199 D13 0.00808 0.00005 0.00042 -0.00304 -0.00259 0.00549 D14 -3.12515 -0.00048 0.00249 -0.02371 -0.02111 3.13693 D15 -3.14047 0.00032 0.00204 -0.00839 -0.00629 3.13643 D16 0.00948 -0.00021 0.00411 -0.02905 -0.02480 -0.01532 D17 1.62503 0.00013 0.01544 -0.02739 -0.01196 1.61307 D18 -2.57213 -0.00007 0.01505 -0.02822 -0.01295 -2.58509 D19 -0.43151 0.00003 0.01374 -0.02556 -0.01177 -0.44327 D20 -1.50963 -0.00013 0.01382 -0.02208 -0.00830 -1.51793 D21 0.57640 -0.00034 0.01343 -0.02290 -0.00930 0.56710 D22 2.71703 -0.00024 0.01212 -0.02025 -0.00811 2.70891 D23 -0.01259 -0.00003 -0.00098 0.00490 0.00391 -0.00868 D24 3.13300 -0.00021 -0.00137 -0.00112 -0.00248 3.13052 D25 3.12119 0.00047 -0.00298 0.02426 0.02118 -3.14082 D26 -0.01641 0.00029 -0.00337 0.01823 0.01479 -0.00162 D27 1.98038 0.00035 -0.03468 0.08134 0.04688 2.02726 D28 -0.05807 0.00106 -0.03673 0.09067 0.05397 -0.00410 D29 -2.17808 0.00066 -0.03421 0.08428 0.04972 -2.12836 D30 -1.15306 -0.00016 -0.03264 0.06117 0.02883 -1.12423 D31 3.09168 0.00054 -0.03468 0.07050 0.03592 3.12760 D32 0.97167 0.00014 -0.03216 0.06411 0.03166 1.00334 D33 0.00769 0.00000 0.00064 -0.00260 -0.00198 0.00571 D34 -3.13842 -0.00003 0.00053 -0.00284 -0.00231 -3.14073 D35 -3.13788 0.00018 0.00103 0.00340 0.00440 -3.13349 D36 -0.00081 0.00015 0.00092 0.00316 0.00406 0.00325 D37 -0.96225 0.00001 -0.00329 0.01753 0.01382 -0.94843 D38 1.04870 -0.00028 -0.00153 0.01258 0.01097 1.05967 D39 1.14765 0.00002 -0.00297 0.01633 0.01317 1.16082 D40 -3.12459 -0.00027 -0.00120 0.01138 0.01032 -3.11427 D41 -3.12849 0.00030 -0.00240 0.01712 0.01449 -3.11401 D42 -1.11754 0.00001 -0.00063 0.01217 0.01164 -1.10590 D43 -0.59398 0.00019 0.04959 -0.09257 -0.04338 -0.63735 D44 -2.71978 0.00084 0.04987 -0.08764 -0.03814 -2.75792 D45 1.56174 0.00059 0.05040 -0.09133 -0.04084 1.52090 D46 1.02679 -0.00044 -0.02973 0.04114 0.01213 1.03892 D47 -0.91908 -0.00103 -0.03158 0.04150 0.01002 -0.90906 Item Value Threshold Converged? Maximum Force 0.003590 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.086652 0.001800 NO RMS Displacement 0.018312 0.001200 NO Predicted change in Energy=-9.186937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859733 -1.040850 0.140346 2 6 0 1.608060 -1.395403 0.639451 3 6 0 0.528347 -0.494959 0.575786 4 6 0 0.720379 0.772201 0.001599 5 6 0 1.985423 1.117721 -0.505834 6 6 0 3.050051 0.221466 -0.435422 7 1 0 -0.871820 -0.590641 2.191702 8 1 0 3.688365 -1.744940 0.194378 9 1 0 1.463132 -2.379321 1.082355 10 6 0 -0.787803 -0.911813 1.134519 11 6 0 -0.363872 1.806234 -0.122097 12 1 0 2.135903 2.096072 -0.961512 13 1 0 4.025387 0.499003 -0.830412 14 1 0 -0.133189 2.714275 0.476546 15 8 0 -1.641818 1.424516 0.384048 16 16 0 -2.172598 -0.156321 0.210509 17 8 0 -2.082244 -0.611099 -1.176098 18 1 0 -0.509955 2.094727 -1.185941 19 1 0 -0.903515 -2.011244 1.135706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393377 0.000000 3 C 2.433714 1.407350 0.000000 4 C 2.807711 2.427621 1.404373 0.000000 5 C 2.416898 2.787449 2.427696 1.406132 0.000000 6 C 1.400418 2.418461 2.809768 2.433448 1.393436 7 H 4.281967 3.034293 2.140282 3.031334 4.284745 8 H 1.088712 2.155907 3.419596 3.896422 3.403695 9 H 2.151599 1.088698 2.163621 3.413475 3.876137 10 C 3.782797 2.493816 1.489363 2.528641 3.807959 11 C 4.308875 3.836529 2.564876 1.503372 2.478002 12 H 3.402690 3.877125 3.414815 2.164238 1.089705 13 H 2.161543 3.404812 3.898031 3.419058 2.156297 14 H 4.813687 4.466312 3.278211 2.173891 2.828882 15 O 5.138228 4.310323 2.903578 2.480273 3.747384 16 S 5.109959 4.001587 2.746490 3.045507 4.407433 17 O 5.132334 4.186849 3.146073 3.339938 4.470345 18 H 4.790165 4.472030 3.299732 2.161724 2.764778 19 H 4.011788 2.633162 2.159365 3.416255 4.564103 6 7 8 9 10 6 C 0.000000 7 H 4.789820 0.000000 8 H 2.161214 5.110480 0.000000 9 H 3.403829 3.143570 2.478428 0.000000 10 C 4.298623 1.108082 4.649092 2.687567 0.000000 11 C 3.776842 3.369969 5.397372 4.723084 3.024331 12 H 2.150950 5.119334 4.301115 4.965798 4.689219 13 H 1.088267 5.856888 2.489791 4.302160 5.386851 14 H 4.144732 3.796026 5.879498 5.372148 3.742989 15 O 4.912483 2.814493 6.204214 4.959589 2.598265 16 S 5.275985 2.409519 6.072468 4.349757 1.828174 17 O 5.251878 3.578774 6.038521 4.560364 2.665513 18 H 4.092191 4.330199 5.854419 5.390301 3.808020 19 H 4.804593 1.770379 4.694931 2.395693 1.105504 11 12 13 14 15 11 C 0.000000 12 H 2.652829 0.000000 13 H 4.634238 2.477492 0.000000 14 H 1.111812 2.756622 4.889716 0.000000 15 O 1.426546 4.066041 5.869301 1.986956 0.000000 16 S 2.689561 5.001009 6.318860 3.531330 1.676570 17 O 3.147573 5.016730 6.217314 4.193824 2.602260 18 H 1.111905 2.655360 4.821003 1.813741 2.048209 19 H 4.055419 5.523262 5.870353 4.833056 3.593679 16 17 18 19 16 S 0.000000 17 O 1.462076 0.000000 18 H 3.127566 3.129486 0.000000 19 H 2.430494 2.948601 4.733279 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 -2.912849 -0.870918 0.141767 2 6 0 -1.683112 -1.437021 -0.188038 3 6 0 -0.538216 -0.631806 -0.334582 4 6 0 -0.642340 0.755750 -0.144562 5 6 0 -1.886266 1.316470 0.195217 6 6 0 -3.015671 0.512327 0.334725 7 1 0 0.881048 -1.274160 -1.802192 8 1 0 -3.792418 -1.502820 0.252906 9 1 0 -1.606484 -2.513310 -0.332934 10 6 0 0.752103 -1.278754 -0.701648 11 6 0 0.516292 1.705393 -0.270559 12 1 0 -1.969105 2.391402 0.353699 13 1 0 -3.973933 0.956362 0.597196 14 1 0 0.368277 2.422334 -1.107347 15 8 0 1.770245 1.109494 -0.598492 16 16 0 2.173355 -0.391640 0.029988 17 8 0 2.021409 -0.431129 1.483611 18 1 0 0.663881 2.270360 0.675678 19 1 0 0.782172 -2.339487 -0.391680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0824958 0.7560081 0.6346282 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 343.8659818602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000996 -0.000914 -0.000075 Ang= 0.16 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) = -0.777935289753E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 0.000110997 0.000215318 -0.000174399 2 6 0.000184633 -0.000350539 0.000160208 3 6 -0.000731459 -0.000686207 0.000563387 4 6 0.000925708 0.000630825 0.000426576 5 6 0.000107826 0.000101320 -0.000058990 6 6 0.000171219 -0.000362858 -0.000013632 7 1 -0.000136173 0.000131311 0.000223049 8 1 0.000013732 -0.000036097 0.000005680 9 1 0.000023875 -0.000088819 -0.000086616 10 6 0.000163546 -0.000512602 -0.000620084 11 6 0.000382762 0.000758735 -0.001044776 12 1 0.000023926 0.000041627 0.000024228 13 1 0.000013310 0.000038658 0.000032016 14 1 0.000243986 -0.000152242 0.000001566 15 8 -0.001151619 0.002960388 -0.000399534 16 16 -0.000029683 -0.003190774 0.001155581 17 8 -0.000063328 0.000625064 -0.000076770 18 1 -0.000220961 -0.000017479 0.000055679 19 1 -0.000032298 -0.000105632 -0.000173171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190774 RMS 0.000702871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631455 RMS 0.000419959 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=-9.19D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.6097D-01 4.2263D-01 Trust test= 1.53D+00 RLast= 1.41D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00846 0.01152 0.01615 0.01729 Eigenvalues --- 0.02013 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02519 0.04465 0.05923 0.06304 0.06740 Eigenvalues --- 0.07102 0.09930 0.10726 0.12133 0.12337 Eigenvalues --- 0.14931 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19907 0.21146 0.22000 0.22704 0.22973 Eigenvalues --- 0.24434 0.24700 0.31906 0.32504 0.32656 Eigenvalues --- 0.33169 0.33297 0.33792 0.34867 0.34935 Eigenvalues --- 0.34998 0.35037 0.37187 0.39716 0.41569 Eigenvalues --- 0.42614 0.44734 0.45814 0.46179 0.54919 Eigenvalues --- 0.91972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.59199494D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98310 -0.98310 Iteration 1 RMS(Cart)= 0.03702285 RMS(Int)= 0.00088410 Iteration 2 RMS(Cart)= 0.00106201 RMS(Int)= 0.00028764 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028764 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 2.64641 -0.00011 -0.00199 0.00139 -0.00048 2.64592 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05756 R4 2.65951 0.00048 -0.00079 0.00317 0.00233 2.66184 R5 2.05734 0.00004 -0.00007 0.00046 0.00039 2.05773 R6 2.65388 0.00133 -0.00206 0.00250 0.00018 2.65406 R7 2.81449 -0.00014 -0.00588 0.00384 -0.00189 2.81260 R8 2.65720 0.00029 -0.00085 0.00159 0.00068 2.65788 R9 2.84096 0.00128 0.00349 0.00080 0.00400 2.84496 R10 2.63321 0.00029 -0.00062 0.00109 0.00052 2.63373 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 2.09397 0.00026 0.00066 0.00194 0.00260 2.09657 R14 3.45475 -0.00019 -0.00236 -0.00296 -0.00506 3.44968 R15 2.08910 0.00011 -0.00061 0.00145 0.00083 2.08993 R16 2.10102 -0.00007 0.00014 0.00010 0.00024 2.10126 R17 2.69578 0.00132 0.00267 0.00119 0.00370 2.69948 R18 2.10120 -0.00003 0.00219 -0.00120 0.00099 2.10218 R19 3.16826 0.00263 0.00690 0.00758 0.01458 3.18284 R20 2.76292 -0.00013 0.00042 -0.00001 0.00041 2.76333 A1 2.09291 0.00015 -0.00046 0.00015 -0.00029 2.09262 A2 2.09598 -0.00009 0.00033 -0.00032 -0.00001 2.09597 A3 2.09429 -0.00006 0.00014 0.00017 0.00030 2.09459 A4 2.10617 0.00002 0.00053 0.00056 0.00094 2.10711 A5 2.08894 -0.00007 -0.00040 -0.00080 -0.00112 2.08782 A6 2.08807 0.00005 -0.00013 0.00024 0.00018 2.08825 A7 2.08391 -0.00015 0.00042 -0.00149 -0.00101 2.08291 A8 2.07365 -0.00019 -0.00429 -0.00133 -0.00506 2.06859 A9 2.12558 0.00034 0.00385 0.00281 0.00601 2.13159 A10 2.08550 -0.00026 -0.00116 0.00058 -0.00041 2.08510 A11 2.15992 0.00020 0.00371 0.00137 0.00385 2.16376 A12 2.03772 0.00005 -0.00256 -0.00198 -0.00384 2.03389 A13 2.10724 0.00010 0.00092 0.00042 0.00116 2.10840 A14 2.08950 -0.00004 -0.00086 0.00006 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00048 -0.00045 2.08598 A16 2.09060 0.00014 -0.00021 -0.00019 -0.00038 2.09022 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09590 A18 2.09714 -0.00009 0.00036 -0.00043 -0.00008 2.09706 A19 1.92175 0.00011 -0.00137 -0.00036 -0.00160 1.92015 A20 1.94347 0.00000 0.00398 0.00670 0.01031 1.95378 A21 1.95115 -0.00003 -0.00279 0.00029 -0.00241 1.94874 A22 1.88073 -0.00022 -0.00211 -0.00338 -0.00552 1.87522 A23 1.85385 0.00007 0.00197 -0.00006 0.00185 1.85570 A24 1.90947 0.00007 0.00022 -0.00368 -0.00322 1.90625 A25 1.94744 -0.00012 -0.00069 -0.00042 -0.00067 1.94678 A26 2.01845 -0.00016 -0.00435 0.00008 -0.00572 2.01272 A27 1.93043 0.00011 0.00135 -0.00228 -0.00072 1.92971 A28 1.78582 -0.00002 -0.00267 0.00147 -0.00084 1.78498 A29 1.90765 0.00006 0.00181 0.00153 0.00325 1.91090 A30 1.86628 0.00013 0.00474 0.00002 0.00528 1.87156 A31 2.09346 -0.00079 -0.00903 -0.00515 -0.01513 2.07832 A32 1.66848 0.00082 0.00393 0.00586 0.00914 1.67762 A33 1.87967 0.00018 0.00122 0.00093 0.00217 1.88184 A34 1.95184 -0.00078 -0.00432 -0.01027 -0.01442 1.93742 D1 -0.00355 -0.00003 0.00252 0.00156 0.00407 0.00052 D2 3.13694 -0.00010 0.00160 -0.00094 0.00064 3.13758 D3 -3.14143 0.00001 0.00130 0.00033 0.00163 -3.13980 D4 -0.00094 -0.00007 0.00038 -0.00217 -0.00180 -0.00274 D5 0.00042 -0.00001 -0.00124 -0.00371 -0.00495 -0.00453 D6 -3.13632 0.00001 -0.00091 -0.00346 -0.00437 -3.14069 D7 3.13831 -0.00004 -0.00003 -0.00248 -0.00252 3.13579 D8 0.00156 -0.00003 0.00030 -0.00223 -0.00194 -0.00037 D9 0.00056 0.00003 -0.00061 0.00308 0.00250 0.00306 D10 -3.13070 -0.00016 0.00288 0.00430 0.00713 -3.12357 D11 -3.13993 0.00010 0.00031 0.00559 0.00593 -3.13400 D12 0.01199 -0.00009 0.00380 0.00681 0.01055 0.02255 D13 0.00549 0.00001 -0.00255 -0.00554 -0.00810 -0.00261 D14 3.13693 -0.00025 -0.02075 -0.01005 -0.03098 3.10595 D15 3.13643 0.00020 -0.00618 -0.00682 -0.01297 3.12346 D16 -0.01532 -0.00006 -0.02439 -0.01133 -0.03584 -0.05116 D17 1.61307 0.00008 -0.01175 -0.01984 -0.03160 1.58147 D18 -2.58509 -0.00012 -0.01274 -0.02001 -0.03294 -2.61803 D19 -0.44327 -0.00006 -0.01157 -0.01971 -0.03137 -0.47464 D20 -1.51793 -0.00012 -0.00816 -0.01856 -0.02679 -1.54472 D21 0.56710 -0.00032 -0.00914 -0.01874 -0.02814 0.53896 D22 2.70891 -0.00026 -0.00797 -0.01843 -0.02656 2.68235 D23 -0.00868 -0.00005 0.00385 0.00344 0.00729 -0.00139 D24 3.13052 -0.00004 -0.00243 0.00470 0.00227 3.13279 D25 -3.14082 0.00019 0.02082 0.00762 0.02844 -3.11237 D26 -0.00162 0.00020 0.01454 0.00888 0.02343 0.02181 D27 2.02726 0.00035 0.04609 0.04072 0.08678 2.11404 D28 -0.00410 0.00057 0.05306 0.03906 0.09221 0.08811 D29 -2.12836 0.00043 0.04888 0.04079 0.08997 -2.03839 D30 -1.12423 0.00009 0.02834 0.03633 0.06453 -1.05969 D31 3.12760 0.00032 0.03531 0.03468 0.06997 -3.08562 D32 1.00334 0.00017 0.03113 0.03640 0.06773 1.07106 D33 0.00571 0.00005 -0.00194 0.00121 -0.00073 0.00499 D34 -3.14073 0.00003 -0.00227 0.00096 -0.00131 3.14114 D35 -3.13349 0.00005 0.00432 -0.00006 0.00428 -3.12921 D36 0.00325 0.00003 0.00400 -0.00030 0.00370 0.00695 D37 -0.94843 0.00023 0.01358 0.02137 0.03499 -0.91344 D38 1.05967 -0.00023 0.01079 0.01284 0.02361 1.08329 D39 1.16082 0.00023 0.01295 0.02280 0.03567 1.19649 D40 -3.11427 -0.00024 0.01015 0.01427 0.02429 -3.08997 D41 -3.11401 0.00023 0.01424 0.01899 0.03325 -3.08076 D42 -1.10590 -0.00023 0.01145 0.01046 0.02187 -1.08403 D43 -0.63735 0.00027 -0.04264 -0.02988 -0.07211 -0.70946 D44 -2.75792 0.00052 -0.03749 -0.03043 -0.06759 -2.82551 D45 1.52090 0.00041 -0.04015 -0.03278 -0.07287 1.44802 D46 1.03892 -0.00033 0.01193 0.00218 0.01372 1.05264 D47 -0.90906 -0.00071 0.00985 0.00110 0.01093 -0.89813 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.172120 0.001800 NO RMS Displacement 0.036934 0.001200 NO Predicted change in Energy=-1.000522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864448 -1.039329 0.143900 2 6 0 1.609661 -1.398319 0.632270 3 6 0 0.528725 -0.497243 0.571066 4 6 0 0.723664 0.774129 0.007021 5 6 0 1.994035 1.126097 -0.483379 6 6 0 3.059145 0.229881 -0.414358 7 1 0 -0.854002 -0.635803 2.197536 8 1 0 3.692348 -1.744657 0.194948 9 1 0 1.462319 -2.387894 1.062084 10 6 0 -0.784023 -0.923230 1.128246 11 6 0 -0.366393 1.800382 -0.151354 12 1 0 2.147107 2.108715 -0.929245 13 1 0 4.037626 0.513139 -0.797452 14 1 0 -0.121073 2.742748 0.385463 15 8 0 -1.627149 1.445485 0.418878 16 16 0 -2.182330 -0.136463 0.257521 17 8 0 -2.139217 -0.567219 -1.139222 18 1 0 -0.541846 2.021177 -1.227438 19 1 0 -0.905079 -2.021970 1.093144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393510 0.000000 3 C 2.435556 1.408583 0.000000 4 C 2.808972 2.428056 1.404470 0.000000 5 C 2.416644 2.786592 2.427802 1.406491 0.000000 6 C 1.400162 2.418154 2.811191 2.434797 1.393710 7 H 4.266981 3.016807 2.139284 3.045537 4.289862 8 H 1.088812 2.156105 3.421406 3.897780 3.403766 9 H 2.151199 1.088903 2.165008 3.414259 3.875477 10 C 3.780708 2.490266 1.488362 2.532053 3.809815 11 C 4.311550 3.840643 2.569476 1.505490 2.477200 12 H 3.402411 3.876399 3.414837 2.164233 1.089846 13 H 2.161631 3.404819 3.899500 3.420181 2.156531 14 H 4.824500 4.494974 3.309718 2.175377 2.800381 15 O 5.140462 4.313895 2.906053 2.479247 3.745537 16 S 5.128162 4.013964 2.752869 3.055606 4.425496 17 O 5.187095 4.228829 3.169841 3.362912 4.514557 18 H 4.780178 4.447522 3.274627 2.163454 2.790248 19 H 4.009487 2.631589 2.157116 3.413303 4.560769 6 7 8 9 10 6 C 0.000000 7 H 4.783735 0.000000 8 H 2.161250 5.090110 0.000000 9 H 3.403305 3.118399 2.477642 0.000000 10 C 4.298748 1.109456 4.645824 2.682474 0.000000 11 C 3.777559 3.419071 5.400056 4.728454 3.038068 12 H 2.151033 5.129892 4.301170 4.965262 4.692279 13 H 1.088311 5.849619 2.490325 4.301869 5.387000 14 H 4.131344 3.903255 5.891968 5.411880 3.798767 15 O 4.912568 2.844845 6.206787 4.965211 2.612447 16 S 5.297045 2.403634 6.091145 4.358868 1.825494 17 O 5.308839 3.576372 6.097010 4.596920 2.665466 18 H 4.103289 4.345968 5.842353 5.357098 3.778550 19 H 4.801923 1.773062 4.692547 2.395713 1.105945 11 12 13 14 15 11 C 0.000000 12 H 2.649125 0.000000 13 H 4.633554 2.477357 0.000000 14 H 1.111939 2.697239 4.864692 0.000000 15 O 1.428504 4.062304 5.868424 1.988032 0.000000 16 S 2.686294 5.019289 6.342145 3.543304 1.684286 17 O 3.118385 5.057399 6.279919 4.165748 2.596318 18 H 1.112426 2.706852 4.840520 1.816361 2.054181 19 H 4.055777 5.519824 5.867833 4.880370 3.605449 16 17 18 19 16 S 0.000000 17 O 1.462293 0.000000 18 H 3.090583 3.042889 0.000000 19 H 2.425855 2.936470 4.675904 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 -2.923119 -0.870339 0.146240 2 6 0 -1.690244 -1.440526 -0.164849 3 6 0 -0.542642 -0.637315 -0.313065 4 6 0 -0.648355 0.752492 -0.140452 5 6 0 -1.897365 1.317636 0.173878 6 6 0 -3.028633 0.515735 0.313928 7 1 0 0.860858 -1.330234 -1.771347 8 1 0 -3.803195 -1.501231 0.260053 9 1 0 -1.612543 -2.519352 -0.290570 10 6 0 0.744206 -1.295221 -0.668597 11 6 0 0.516120 1.702432 -0.230525 12 1 0 -1.981691 2.394789 0.316692 13 1 0 -3.989814 0.964183 0.557746 14 1 0 0.358739 2.467374 -1.022046 15 8 0 1.757109 1.112399 -0.620948 16 16 0 2.180800 -0.392667 0.005216 17 8 0 2.072152 -0.403182 1.463429 18 1 0 0.684373 2.208043 0.745969 19 1 0 0.776573 -2.344003 -0.319137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0967570 0.7513412 0.6292261 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 343.6160743246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003067 -0.002015 -0.000570 Ang= 0.43 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) = -0.779171334864E-01 A.U. after 15 cycles NFock= 14 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 -0.000113683 0.000116642 0.000220907 2 6 -0.000064108 0.000126112 -0.000056413 3 6 0.000690430 -0.000513736 0.000375245 4 6 0.000298131 0.000713088 -0.000908969 5 6 0.000125563 -0.000185111 -0.000224963 6 6 -0.000087845 0.000081606 0.000039242 7 1 0.000161653 -0.000194574 -0.000038966 8 1 -0.000047408 -0.000016239 -0.000038465 9 1 -0.000005944 0.000101991 -0.000006249 10 6 -0.000674530 0.000057762 -0.000014040 11 6 -0.000287916 -0.000421230 0.000537793 12 1 0.000062651 0.000016036 0.000138004 13 1 -0.000018723 0.000023326 0.000034543 14 1 -0.000116173 -0.000260664 -0.000235856 15 8 0.000252997 0.001025694 -0.000770797 16 16 -0.000115805 -0.000654657 0.000729621 17 8 0.000008008 0.000286469 -0.000263263 18 1 -0.000018309 -0.000136117 0.000502556 19 1 -0.000048992 -0.000166400 -0.000019931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025694 RMS 0.000348138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613755 RMS 0.000181981 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= 2.63D-01 DXNew= 4.3889D-01 7.8816D-01 Trust test= 1.24D+00 RLast= 2.63D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00702 0.01256 0.01612 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02600 0.04429 0.05746 0.05953 0.06788 Eigenvalues --- 0.07117 0.10054 0.10783 0.12164 0.12316 Eigenvalues --- 0.14772 0.15992 0.16001 0.16003 0.16010 Eigenvalues --- 0.19684 0.21366 0.22000 0.22727 0.23100 Eigenvalues --- 0.24516 0.24668 0.31835 0.32507 0.32752 Eigenvalues --- 0.33173 0.33438 0.34854 0.34902 0.34949 Eigenvalues --- 0.35008 0.35059 0.38019 0.41518 0.41543 Eigenvalues --- 0.42992 0.44537 0.45835 0.46293 0.55690 Eigenvalues --- 0.92014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.57635102D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25001 -0.14621 -0.10380 Iteration 1 RMS(Cart)= 0.04256472 RMS(Int)= 0.00134974 Iteration 2 RMS(Cart)= 0.00157793 RMS(Int)= 0.00041110 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00041110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00013 -0.00010 -0.00082 -0.00081 2.63255 R2 2.64592 0.00002 -0.00033 0.00023 0.00008 2.64600 R3 2.05756 -0.00003 0.00003 -0.00021 -0.00018 2.05737 R4 2.66184 -0.00035 0.00050 -0.00087 -0.00043 2.66140 R5 2.05773 -0.00009 0.00009 -0.00026 -0.00017 2.05756 R6 2.65406 0.00057 -0.00017 -0.00102 -0.00146 2.65261 R7 2.81260 0.00061 -0.00109 0.00236 0.00155 2.81415 R8 2.65788 0.00001 0.00008 -0.00008 -0.00011 2.65777 R9 2.84496 -0.00006 0.00137 -0.00073 0.00027 2.84523 R10 2.63373 -0.00018 0.00006 -0.00089 -0.00075 2.63297 R11 2.05951 -0.00003 0.00005 -0.00008 -0.00003 2.05948 R12 2.05661 -0.00002 0.00000 -0.00015 -0.00015 2.05646 R13 2.09657 -0.00010 0.00072 0.00051 0.00123 2.09779 R14 3.44968 0.00003 -0.00151 -0.00154 -0.00273 3.44696 R15 2.08993 0.00017 0.00014 0.00099 0.00113 2.09106 R16 2.10126 -0.00036 0.00008 -0.00041 -0.00033 2.10093 R17 2.69948 -0.00048 0.00121 -0.00358 -0.00266 2.69682 R18 2.10218 -0.00051 0.00048 -0.00042 0.00006 2.10224 R19 3.18284 0.00043 0.00437 0.00348 0.00790 3.19074 R20 2.76333 0.00017 0.00015 0.00106 0.00120 2.76454 A1 2.09262 0.00012 -0.00012 0.00020 0.00015 2.09277 A2 2.09597 -0.00008 0.00003 -0.00019 -0.00019 2.09578 A3 2.09459 -0.00004 0.00009 -0.00001 0.00005 2.09464 A4 2.10711 0.00000 0.00029 0.00029 0.00039 2.10751 A5 2.08782 0.00003 -0.00032 0.00007 -0.00016 2.08766 A6 2.08825 -0.00003 0.00003 -0.00036 -0.00024 2.08801 A7 2.08291 -0.00006 -0.00021 -0.00068 -0.00085 2.08206 A8 2.06859 0.00010 -0.00172 -0.00234 -0.00330 2.06529 A9 2.13159 -0.00005 0.00191 0.00298 0.00407 2.13566 A10 2.08510 -0.00002 -0.00022 0.00100 0.00109 2.08618 A11 2.16376 -0.00032 0.00135 -0.00130 -0.00149 2.16227 A12 2.03389 0.00034 -0.00123 0.00024 0.00010 2.03399 A13 2.10840 -0.00008 0.00039 -0.00057 -0.00045 2.10795 A14 2.08878 0.00007 -0.00027 0.00034 0.00020 2.08897 A15 2.08598 0.00001 -0.00012 0.00025 0.00026 2.08624 A16 2.09022 0.00004 -0.00012 -0.00025 -0.00035 2.08987 A17 2.09590 0.00000 0.00010 0.00015 0.00024 2.09613 A18 2.09706 -0.00004 0.00002 0.00011 0.00011 2.09717 A19 1.92015 -0.00010 -0.00055 -0.00403 -0.00445 1.91570 A20 1.95378 0.00003 0.00300 0.00793 0.01041 1.96419 A21 1.94874 0.00001 -0.00090 -0.00237 -0.00313 1.94561 A22 1.87522 0.00005 -0.00160 0.00013 -0.00143 1.87379 A23 1.85570 -0.00005 0.00067 -0.00077 -0.00017 1.85553 A24 1.90625 0.00006 -0.00078 -0.00125 -0.00175 1.90450 A25 1.94678 -0.00002 -0.00024 0.00476 0.00514 1.95192 A26 2.01272 0.00057 -0.00189 -0.00691 -0.01093 2.00180 A27 1.92971 -0.00013 -0.00004 -0.00332 -0.00300 1.92671 A28 1.78498 -0.00025 -0.00049 -0.00140 -0.00125 1.78373 A29 1.91090 0.00001 0.00100 -0.00018 0.00070 1.91160 A30 1.87156 -0.00020 0.00182 0.00751 0.01002 1.88158 A31 2.07832 -0.00014 -0.00474 -0.01657 -0.02293 2.05540 A32 1.67762 0.00014 0.00270 -0.00343 -0.00171 1.67591 A33 1.88184 0.00013 0.00067 0.00070 0.00124 1.88308 A34 1.93742 -0.00038 -0.00406 -0.00669 -0.01051 1.92691 D1 0.00052 -0.00007 0.00128 0.00000 0.00126 0.00178 D2 3.13758 -0.00001 0.00033 0.00124 0.00157 3.13915 D3 -3.13980 -0.00003 0.00054 0.00044 0.00097 -3.13883 D4 -0.00274 0.00004 -0.00041 0.00168 0.00127 -0.00147 D5 -0.00453 0.00000 -0.00137 -0.00053 -0.00191 -0.00644 D6 -3.14069 -0.00001 -0.00119 -0.00171 -0.00289 3.13961 D7 3.13579 -0.00004 -0.00063 -0.00096 -0.00161 3.13418 D8 -0.00037 -0.00005 -0.00045 -0.00214 -0.00259 -0.00296 D9 0.00306 0.00007 0.00056 0.00136 0.00196 0.00502 D10 -3.12357 0.00003 0.00209 0.00492 0.00699 -3.11658 D11 -3.13400 0.00001 0.00152 0.00012 0.00166 -3.13234 D12 0.02255 -0.00003 0.00304 0.00368 0.00669 0.02924 D13 -0.00261 -0.00001 -0.00229 -0.00218 -0.00450 -0.00711 D14 3.10595 0.00006 -0.00994 -0.00450 -0.01454 3.09141 D15 3.12346 0.00004 -0.00389 -0.00592 -0.00981 3.11365 D16 -0.05116 0.00010 -0.01154 -0.00825 -0.01986 -0.07102 D17 1.58147 -0.00018 -0.00914 -0.04119 -0.05031 1.53116 D18 -2.61803 -0.00016 -0.00958 -0.03860 -0.04839 -2.66642 D19 -0.47464 -0.00006 -0.00906 -0.03617 -0.04535 -0.51999 D20 -1.54472 -0.00022 -0.00756 -0.03749 -0.04507 -1.58979 D21 0.53896 -0.00020 -0.00800 -0.03491 -0.04314 0.49582 D22 2.68235 -0.00010 -0.00748 -0.03247 -0.04010 2.64225 D23 -0.00139 -0.00006 0.00223 0.00168 0.00391 0.00252 D24 3.13279 0.00008 0.00031 0.00422 0.00451 3.13731 D25 -3.11237 -0.00011 0.00931 0.00387 0.01326 -3.09911 D26 0.02181 0.00003 0.00739 0.00640 0.01387 0.03568 D27 2.11404 0.00011 0.02656 0.06709 0.09349 2.20753 D28 0.08811 0.00007 0.02866 0.07010 0.09876 0.18687 D29 -2.03839 0.00002 0.02765 0.06783 0.09582 -1.94257 D30 -1.05969 0.00017 0.01913 0.06485 0.08374 -0.97595 D31 -3.08562 0.00013 0.02122 0.06786 0.08901 -2.99661 D32 1.07106 0.00008 0.02022 0.06558 0.08607 1.15714 D33 0.00499 0.00006 -0.00039 -0.00032 -0.00068 0.00430 D34 3.14114 0.00007 -0.00057 0.00086 0.00030 3.14144 D35 -3.12921 -0.00008 0.00153 -0.00285 -0.00129 -3.13050 D36 0.00695 -0.00007 0.00135 -0.00167 -0.00031 0.00664 D37 -0.91344 0.00020 0.01018 0.02126 0.03158 -0.88186 D38 1.08329 -0.00012 0.00704 0.01283 0.01984 1.10312 D39 1.19649 0.00013 0.01029 0.02117 0.03145 1.22794 D40 -3.08997 -0.00019 0.00714 0.01274 0.01972 -3.07026 D41 -3.08076 0.00013 0.00982 0.01970 0.02961 -3.05115 D42 -1.08403 -0.00019 0.00668 0.01126 0.01787 -1.06616 D43 -0.70946 0.00008 -0.02253 -0.08067 -0.10270 -0.81216 D44 -2.82551 -0.00003 -0.02086 -0.08184 -0.10230 -2.92781 D45 1.44802 0.00014 -0.02246 -0.08392 -0.10641 1.34161 D46 1.05264 -0.00021 0.00469 0.03587 0.03986 1.09250 D47 -0.89813 -0.00032 0.00377 0.03846 0.04204 -0.85609 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.192641 0.001800 NO RMS Displacement 0.042594 0.001200 NO Predicted change in Energy=-2.946158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870929 -1.034152 0.154852 2 6 0 1.612968 -1.398977 0.629319 3 6 0 0.529803 -0.501381 0.561994 4 6 0 0.726252 0.771413 0.003628 5 6 0 2.000592 1.131311 -0.470270 6 6 0 3.067731 0.238687 -0.394435 7 1 0 -0.833776 -0.693054 2.196557 8 1 0 3.700007 -1.737638 0.209968 9 1 0 1.464725 -2.390782 1.053420 10 6 0 -0.783210 -0.935514 1.114435 11 6 0 -0.370196 1.787389 -0.176714 12 1 0 2.155095 2.117365 -0.907936 13 1 0 4.049540 0.527624 -0.764321 14 1 0 -0.108023 2.764866 0.283522 15 8 0 -1.595967 1.464458 0.478881 16 16 0 -2.191329 -0.105903 0.304430 17 8 0 -2.193089 -0.497022 -1.105246 18 1 0 -0.590365 1.932395 -1.257481 19 1 0 -0.913720 -2.031460 1.035025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393083 0.000000 3 C 2.435258 1.408353 0.000000 4 C 2.807592 2.426592 1.403699 0.000000 5 C 2.416090 2.785984 2.427854 1.406431 0.000000 6 C 1.400202 2.417922 2.811323 2.434086 1.393310 7 H 4.243788 2.990170 2.137260 3.063868 4.298129 8 H 1.088715 2.155522 3.420884 3.896297 3.403174 9 H 2.150645 1.088813 2.164582 3.412753 3.874780 10 C 3.779319 2.488334 1.489182 2.534949 3.812165 11 C 4.309979 3.838692 2.567909 1.505632 2.477348 12 H 3.402058 3.875786 3.414689 2.164285 1.089828 13 H 2.161747 3.404542 3.899553 3.419564 2.156174 14 H 4.829415 4.518737 3.339572 2.179039 2.771816 15 O 5.128470 4.303389 2.896606 2.469591 3.734584 16 S 5.148832 4.031163 2.761757 3.061445 4.438813 17 O 5.246011 4.278821 3.192781 3.370620 4.543305 18 H 4.772383 4.417322 3.238600 2.161424 2.823915 19 H 4.011595 2.636055 2.156074 3.407254 4.556561 6 7 8 9 10 6 C 0.000000 7 H 4.775262 0.000000 8 H 2.161234 5.058940 0.000000 9 H 3.402942 3.077686 2.476791 0.000000 10 C 4.299439 1.110104 4.643349 2.678570 0.000000 11 C 3.776933 3.464090 5.398323 4.726233 3.041684 12 H 2.150818 5.144869 4.300873 4.964566 4.695071 13 H 1.088232 5.839830 2.490547 4.301458 5.387575 14 H 4.114198 4.017914 5.897376 5.444905 3.852156 15 O 4.900538 2.861154 6.194600 4.955886 2.612349 16 S 5.316471 2.401633 6.113863 4.375887 1.824051 17 O 5.359361 3.576040 6.164211 4.650351 2.665899 18 H 4.122519 4.345412 5.833509 5.315403 3.726671 19 H 4.800924 1.773944 4.696118 2.405505 1.106543 11 12 13 14 15 11 C 0.000000 12 H 2.649654 0.000000 13 H 4.633180 2.477260 0.000000 14 H 1.111762 2.638283 4.836171 0.000000 15 O 1.427096 4.052162 5.856190 1.985751 0.000000 16 S 2.670688 5.030324 6.363335 3.547100 1.688467 17 O 3.066536 5.077466 6.335341 4.112918 2.591026 18 H 1.112456 2.773797 4.872915 1.816687 2.060377 19 H 4.043183 5.514116 5.866899 4.921244 3.605024 16 17 18 19 16 S 0.000000 17 O 1.462930 0.000000 18 H 3.026105 2.914441 0.000000 19 H 2.423597 2.927805 4.590456 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 -2.935758 -0.863402 0.144278 2 6 0 -1.701077 -1.442033 -0.141079 3 6 0 -0.548229 -0.645673 -0.283252 4 6 0 -0.651191 0.745643 -0.128305 5 6 0 -1.902589 1.320606 0.157125 6 6 0 -3.038831 0.525323 0.290516 7 1 0 0.836528 -1.406792 -1.722357 8 1 0 -3.819465 -1.489681 0.254443 9 1 0 -1.625950 -2.522619 -0.251548 10 6 0 0.737481 -1.317239 -0.620313 11 6 0 0.521917 1.686997 -0.196119 12 1 0 -1.984790 2.400141 0.281916 13 1 0 -4.002105 0.980811 0.511608 14 1 0 0.355175 2.503176 -0.932369 15 8 0 1.732793 1.097594 -0.668334 16 16 0 2.188903 -0.391847 -0.016835 17 8 0 2.120900 -0.351879 1.443967 18 1 0 0.725246 2.125774 0.805724 19 1 0 0.773026 -2.348309 -0.220228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1205067 0.7470207 0.6254786 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 343.6144085979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006304 -0.002137 -0.000106 Ang= 0.76 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) = -0.779318070982E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 0.000229783 0.000113922 0.000072588 2 6 -0.000027154 -0.000242752 0.000168288 3 6 0.000124744 -0.000664047 0.000575549 4 6 0.000607487 0.001257819 -0.001438263 5 6 0.000065275 -0.000051836 -0.000234932 6 6 0.000203104 -0.000046329 0.000090591 7 1 0.000102442 -0.000240420 -0.000161244 8 1 0.000028478 -0.000030923 -0.000030449 9 1 0.000013172 0.000021762 0.000044419 10 6 -0.000597580 -0.000304537 0.000099448 11 6 0.000281485 0.000147038 0.000855992 12 1 0.000025961 0.000001941 0.000088209 13 1 0.000028933 -0.000005012 0.000000176 14 1 -0.000004260 -0.000302688 -0.000279373 15 8 -0.000745523 0.000613129 -0.001089466 16 16 -0.000217042 -0.000505750 0.001214616 17 8 -0.000026473 0.000243513 -0.000358609 18 1 -0.000059584 0.000074634 0.000413288 19 1 -0.000033247 -0.000079463 -0.000030829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438263 RMS 0.000437817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363930 RMS 0.000247799 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= -1.47D-05 DEPred=-2.95D-05 R= 4.98D-01 Trust test= 4.98D-01 RLast= 3.23D-01 DXMaxT set to 4.39D-01 ITU= 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00460 0.01217 0.01617 0.01760 Eigenvalues --- 0.02016 0.02096 0.02119 0.02121 0.02136 Eigenvalues --- 0.02607 0.04244 0.05133 0.05983 0.06784 Eigenvalues --- 0.07137 0.10146 0.10890 0.12074 0.12262 Eigenvalues --- 0.14558 0.15991 0.16001 0.16003 0.16012 Eigenvalues --- 0.19375 0.21339 0.22000 0.22747 0.23114 Eigenvalues --- 0.24490 0.24724 0.31207 0.32523 0.32768 Eigenvalues --- 0.33192 0.33604 0.34691 0.34887 0.34926 Eigenvalues --- 0.35002 0.35043 0.38075 0.41274 0.41591 Eigenvalues --- 0.42937 0.44514 0.45833 0.46322 0.56641 Eigenvalues --- 0.92080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.91089340D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37651 1.22646 -0.80755 0.20458 Iteration 1 RMS(Cart)= 0.00671345 RMS(Int)= 0.00014678 Iteration 2 RMS(Cart)= 0.00005674 RMS(Int)= 0.00013758 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00031 0.00097 -0.00125 -0.00023 2.63231 R2 2.64600 0.00012 0.00008 -0.00098 -0.00084 2.64515 R3 2.05737 0.00004 0.00027 -0.00026 0.00001 2.05738 R4 2.66140 0.00023 0.00184 -0.00224 -0.00043 2.66097 R5 2.05756 0.00000 0.00036 -0.00047 -0.00012 2.05744 R6 2.65261 0.00136 0.00145 -0.00024 0.00108 2.65368 R7 2.81415 0.00080 -0.00088 -0.00054 -0.00137 2.81278 R8 2.65777 0.00022 0.00066 -0.00078 -0.00016 2.65761 R9 2.84523 0.00035 0.00152 -0.00036 0.00105 2.84628 R10 2.63297 0.00027 0.00091 -0.00092 0.00002 2.63299 R11 2.05948 -0.00003 0.00021 -0.00020 0.00001 2.05949 R12 2.05646 0.00002 0.00018 -0.00022 -0.00004 2.05642 R13 2.09779 -0.00021 0.00066 -0.00014 0.00053 2.09832 R14 3.44696 0.00020 -0.00086 -0.00156 -0.00232 3.44464 R15 2.09106 0.00008 -0.00007 0.00078 0.00071 2.09177 R16 2.10093 -0.00038 0.00032 -0.00077 -0.00044 2.10048 R17 2.69682 0.00045 0.00333 -0.00174 0.00154 2.69837 R18 2.10224 -0.00038 0.00010 -0.00083 -0.00073 2.10151 R19 3.19074 0.00041 0.00243 0.00123 0.00371 3.19445 R20 2.76454 0.00028 -0.00059 0.00019 -0.00041 2.76413 A1 2.09277 0.00013 -0.00017 0.00025 0.00009 2.09286 A2 2.09578 -0.00006 0.00005 -0.00037 -0.00033 2.09544 A3 2.09464 -0.00008 0.00012 0.00013 0.00024 2.09488 A4 2.10751 -0.00001 0.00021 0.00008 0.00021 2.10772 A5 2.08766 0.00000 -0.00050 0.00019 -0.00027 2.08739 A6 2.08801 0.00000 0.00028 -0.00026 0.00006 2.08807 A7 2.08206 -0.00013 -0.00017 0.00009 -0.00004 2.08202 A8 2.06529 0.00001 -0.00009 -0.00138 -0.00116 2.06412 A9 2.13566 0.00013 0.00028 0.00126 0.00120 2.13685 A10 2.08618 -0.00013 -0.00068 -0.00007 -0.00066 2.08552 A11 2.16227 -0.00053 0.00248 -0.00072 0.00121 2.16347 A12 2.03399 0.00066 -0.00184 0.00101 -0.00045 2.03353 A13 2.10795 0.00002 0.00079 -0.00027 0.00042 2.10836 A14 2.08897 0.00000 -0.00038 0.00034 0.00002 2.08899 A15 2.08624 -0.00002 -0.00042 -0.00005 -0.00043 2.08582 A16 2.08987 0.00012 0.00003 -0.00007 -0.00004 2.08984 A17 2.09613 -0.00007 0.00016 0.00015 0.00031 2.09644 A18 2.09717 -0.00004 -0.00019 -0.00007 -0.00027 2.09690 A19 1.91570 -0.00012 0.00209 -0.00236 -0.00019 1.91551 A20 1.96419 0.00010 -0.00110 0.00512 0.00377 1.96796 A21 1.94561 0.00003 0.00108 -0.00256 -0.00141 1.94421 A22 1.87379 -0.00002 -0.00199 0.00189 -0.00010 1.87368 A23 1.85553 -0.00005 0.00082 -0.00070 0.00008 1.85561 A24 1.90450 0.00005 -0.00090 -0.00155 -0.00232 1.90218 A25 1.95192 -0.00002 -0.00346 0.00003 -0.00322 1.94870 A26 2.00180 0.00043 0.00427 0.00267 0.00629 2.00808 A27 1.92671 -0.00006 0.00115 -0.00085 0.00038 1.92710 A28 1.78373 -0.00003 0.00083 -0.00050 0.00050 1.78424 A29 1.91160 -0.00007 0.00115 -0.00035 0.00076 1.91236 A30 1.88158 -0.00027 -0.00405 -0.00107 -0.00489 1.87669 A31 2.05540 0.00016 0.00705 -0.00086 0.00576 2.06116 A32 1.67591 0.00021 0.00576 0.00470 0.01011 1.68602 A33 1.88308 0.00005 0.00028 0.00078 0.00110 1.88418 A34 1.92691 -0.00043 -0.00124 -0.00629 -0.00745 1.91946 D1 0.00178 -0.00006 0.00114 -0.00229 -0.00116 0.00062 D2 3.13915 0.00001 -0.00092 -0.00046 -0.00139 3.13775 D3 -3.13883 -0.00003 0.00011 -0.00113 -0.00103 -3.13986 D4 -0.00147 0.00004 -0.00195 0.00070 -0.00126 -0.00273 D5 -0.00644 0.00000 -0.00154 0.00106 -0.00049 -0.00692 D6 3.13961 0.00001 -0.00064 -0.00052 -0.00115 3.13846 D7 3.13418 -0.00002 -0.00051 -0.00011 -0.00062 3.13356 D8 -0.00296 -0.00002 0.00039 -0.00168 -0.00129 -0.00425 D9 0.00502 0.00005 0.00041 0.00174 0.00217 0.00719 D10 -3.11658 0.00005 -0.00066 0.00299 0.00232 -3.11426 D11 -3.13234 -0.00002 0.00248 -0.00009 0.00240 -3.12994 D12 0.02924 -0.00002 0.00140 0.00117 0.00255 0.03179 D13 -0.00711 0.00001 -0.00155 0.00003 -0.00153 -0.00864 D14 3.09141 0.00013 -0.00529 0.00651 0.00116 3.09257 D15 3.11365 0.00001 -0.00041 -0.00131 -0.00171 3.11194 D16 -0.07102 0.00012 -0.00416 0.00517 0.00098 -0.07004 D17 1.53116 -0.00019 0.01476 -0.02202 -0.00726 1.52390 D18 -2.66642 -0.00023 0.01296 -0.01793 -0.00507 -2.67149 D19 -0.51999 -0.00007 0.01177 -0.01811 -0.00639 -0.52637 D20 -1.58979 -0.00018 0.01364 -0.02071 -0.00709 -1.59688 D21 0.49582 -0.00022 0.01184 -0.01662 -0.00490 0.49092 D22 2.64225 -0.00006 0.01065 -0.01679 -0.00622 2.63603 D23 0.00252 -0.00007 0.00116 -0.00125 -0.00010 0.00242 D24 3.13731 0.00005 -0.00094 0.00222 0.00128 3.13858 D25 -3.09911 -0.00014 0.00455 -0.00722 -0.00263 -3.10174 D26 0.03568 -0.00002 0.00246 -0.00375 -0.00126 0.03442 D27 2.20753 0.00011 -0.01556 0.00815 -0.00744 2.20009 D28 0.18687 -0.00012 -0.01702 0.00699 -0.01001 0.17686 D29 -1.94257 -0.00003 -0.01567 0.00711 -0.00843 -1.95099 D30 -0.97595 0.00020 -0.01920 0.01442 -0.00483 -0.98078 D31 -2.99661 -0.00003 -0.02066 0.01327 -0.00740 -3.00401 D32 1.15714 0.00006 -0.01931 0.01339 -0.00582 1.15132 D33 0.00430 0.00006 0.00039 0.00071 0.00111 0.00541 D34 3.14144 0.00006 -0.00050 0.00228 0.00178 -3.13996 D35 -3.13050 -0.00006 0.00248 -0.00276 -0.00026 -3.13076 D36 0.00664 -0.00006 0.00159 -0.00119 0.00041 0.00705 D37 -0.88186 0.00033 -0.00141 0.01558 0.01420 -0.86766 D38 1.10312 -0.00004 -0.00037 0.01085 0.01048 1.11360 D39 1.22794 0.00023 -0.00080 0.01705 0.01621 1.24416 D40 -3.07026 -0.00014 0.00024 0.01232 0.01249 -3.05776 D41 -3.05115 0.00019 -0.00138 0.01644 0.01508 -3.03607 D42 -1.06616 -0.00018 -0.00034 0.01171 0.01136 -1.05480 D43 -0.81216 0.00028 0.02942 -0.00316 0.02647 -0.78570 D44 -2.92781 0.00010 0.03083 -0.00428 0.02671 -2.90109 D45 1.34161 0.00030 0.03076 -0.00325 0.02755 1.36916 D46 1.09250 -0.00038 -0.01906 -0.00822 -0.02749 1.06501 D47 -0.85609 -0.00042 -0.02168 -0.00951 -0.03117 -0.88726 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.034708 0.001800 NO RMS Displacement 0.006709 0.001200 NO Predicted change in Energy=-5.039210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871796 -1.033409 0.156516 2 6 0 1.613241 -1.398659 0.628708 3 6 0 0.530130 -0.501415 0.560591 4 6 0 0.726574 0.771465 0.000989 5 6 0 2.001606 1.130936 -0.471118 6 6 0 3.069100 0.238958 -0.392546 7 1 0 -0.828724 -0.700117 2.197515 8 1 0 3.700842 -1.736803 0.213358 9 1 0 1.464638 -2.390903 1.051496 10 6 0 -0.781487 -0.936531 1.113621 11 6 0 -0.368895 1.789246 -0.179748 12 1 0 2.157040 2.116935 -0.908592 13 1 0 4.051610 0.528843 -0.759763 14 1 0 -0.105182 2.762919 0.287060 15 8 0 -1.603121 1.469895 0.463401 16 16 0 -2.193971 -0.106859 0.314109 17 8 0 -2.211456 -0.502746 -1.093905 18 1 0 -0.583632 1.940263 -1.260389 19 1 0 -0.912145 -2.032394 1.028328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392959 0.000000 3 C 2.435097 1.408125 0.000000 4 C 2.807799 2.426860 1.404268 0.000000 5 C 2.415687 2.785551 2.427804 1.406346 0.000000 6 C 1.399755 2.417494 2.811226 2.434310 1.393321 7 H 4.239176 2.985349 2.136700 3.067448 4.299433 8 H 1.088720 2.155211 3.420551 3.896509 3.402916 9 H 2.150319 1.088752 2.164361 3.413045 3.874278 10 C 3.777818 2.486649 1.488458 2.535635 3.812010 11 C 4.310747 3.839948 2.569723 1.506186 2.477407 12 H 3.401470 3.875359 3.414834 2.164222 1.089834 13 H 2.161517 3.404226 3.899434 3.419572 2.156003 14 H 4.826131 4.515355 3.336812 2.177049 2.770696 15 O 5.136691 4.312877 2.906246 2.475703 3.739288 16 S 5.152215 4.032689 2.763539 3.065792 4.444275 17 O 5.261616 4.289331 3.202132 3.384439 4.561433 18 H 4.773921 4.420784 3.243181 2.161898 2.821598 19 H 4.009518 2.634177 2.154723 3.406237 4.554661 6 7 8 9 10 6 C 0.000000 7 H 4.773187 0.000000 8 H 2.160983 5.052580 0.000000 9 H 3.402311 3.071095 2.476071 0.000000 10 C 4.298527 1.110383 4.641355 2.676590 0.000000 11 C 3.777366 3.472716 5.399103 4.727732 3.045143 12 H 2.150571 5.147666 4.300395 4.964067 4.695523 13 H 1.088213 5.837251 2.490613 4.300929 5.386623 14 H 4.111971 4.020692 5.893958 5.441560 3.850521 15 O 4.906883 2.883713 6.203020 4.966162 2.624644 16 S 5.321547 2.400640 6.116836 4.375616 1.822823 17 O 5.378318 3.575521 6.179571 4.656345 2.665736 18 H 4.121898 4.357612 5.835191 5.319701 3.735105 19 H 4.798774 1.774519 4.693740 2.403781 1.106916 11 12 13 14 15 11 C 0.000000 12 H 2.649329 0.000000 13 H 4.633131 2.476608 0.000000 14 H 1.111527 2.639039 4.833824 0.000000 15 O 1.427914 4.054606 5.861543 1.986662 0.000000 16 S 2.677687 5.037018 6.369034 3.549563 1.690428 17 O 3.079601 5.097139 6.356243 4.124078 2.585844 18 H 1.112071 2.768801 4.871160 1.816666 2.057196 19 H 4.044688 5.512575 5.864816 4.918911 3.614225 16 17 18 19 16 S 0.000000 17 O 1.462715 0.000000 18 H 3.043508 2.940378 0.000000 19 H 2.420923 2.920942 4.596536 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 -2.937779 -0.865283 0.143862 2 6 0 -1.702056 -1.442716 -0.138794 3 6 0 -0.550069 -0.645460 -0.280657 4 6 0 -0.654367 0.746306 -0.125488 5 6 0 -1.906983 1.319392 0.157948 6 6 0 -3.042698 0.522962 0.289066 7 1 0 0.830163 -1.413287 -1.719715 8 1 0 -3.820805 -1.492747 0.252781 9 1 0 -1.625620 -2.523364 -0.247137 10 6 0 0.734817 -1.317044 -0.617628 11 6 0 0.517013 1.690632 -0.194142 12 1 0 -1.991131 2.398891 0.281801 13 1 0 -4.006951 0.977855 0.507001 14 1 0 0.347812 2.500712 -0.936189 15 8 0 1.736834 1.108516 -0.654703 16 16 0 2.189997 -0.393209 -0.024615 17 8 0 2.137282 -0.358490 1.436737 18 1 0 0.715031 2.136358 0.805268 19 1 0 0.771341 -2.346015 -0.211246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1208234 0.7454266 0.6232889 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 343.4465026268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000915 -0.000503 -0.000289 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) = -0.779645227047E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 0.000402606 -0.000155541 0.000084161 2 6 -0.000045517 -0.000344374 0.000195444 3 6 0.000322433 0.000036868 0.000128418 4 6 -0.000086328 0.000916482 -0.001040269 5 6 -0.000058039 0.000116721 -0.000199798 6 6 0.000283704 0.000188065 0.000003551 7 1 0.000112068 -0.000285166 -0.000227494 8 1 0.000066600 -0.000041267 -0.000035626 9 1 0.000014673 -0.000018356 0.000114334 10 6 -0.000821416 -0.000081430 0.000400819 11 6 -0.000151983 -0.000452025 0.000847609 12 1 0.000002389 0.000016801 0.000040693 13 1 0.000055337 -0.000017420 -0.000046574 14 1 -0.000167215 -0.000141162 -0.000215128 15 8 0.000145653 -0.000734025 -0.000311829 16 16 -0.000089692 0.001244229 0.000429518 17 8 -0.000001803 -0.000238526 -0.000407650 18 1 0.000079931 0.000077404 0.000189397 19 1 -0.000063402 -0.000087277 0.000050422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244229 RMS 0.000358260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000994723 RMS 0.000218988 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= -3.27D-05 DEPred=-5.04D-05 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 7.3812D-01 2.3111D-01 Trust test= 6.49D-01 RLast= 7.70D-02 DXMaxT set to 4.39D-01 ITU= 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00695 0.01502 0.01619 0.01757 Eigenvalues --- 0.02019 0.02105 0.02119 0.02121 0.02139 Eigenvalues --- 0.02554 0.04436 0.05714 0.06302 0.06821 Eigenvalues --- 0.07167 0.10167 0.10929 0.12090 0.12298 Eigenvalues --- 0.14943 0.15990 0.16001 0.16003 0.16017 Eigenvalues --- 0.19547 0.21497 0.22001 0.22757 0.23114 Eigenvalues --- 0.24307 0.24693 0.32172 0.32586 0.32810 Eigenvalues --- 0.33196 0.33654 0.34862 0.34919 0.34998 Eigenvalues --- 0.35020 0.35949 0.38259 0.40629 0.41639 Eigenvalues --- 0.43963 0.45337 0.45840 0.46410 0.57762 Eigenvalues --- 0.92260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.91174340D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24092 0.06032 -0.35263 -0.29157 0.34296 Iteration 1 RMS(Cart)= 0.01277029 RMS(Int)= 0.00017289 Iteration 2 RMS(Cart)= 0.00010934 RMS(Int)= 0.00014925 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 0.00054 0.00022 0.00066 0.00085 2.63316 R2 2.64515 0.00041 0.00054 -0.00005 0.00043 2.64559 R3 2.05738 0.00008 0.00000 0.00014 0.00014 2.05752 R4 2.66097 0.00049 -0.00008 0.00064 0.00058 2.66155 R5 2.05744 0.00006 -0.00007 0.00017 0.00010 2.05754 R6 2.65368 0.00062 0.00053 0.00045 0.00110 2.65478 R7 2.81278 0.00099 0.00229 0.00011 0.00227 2.81505 R8 2.65761 0.00022 0.00019 -0.00014 0.00008 2.65769 R9 2.84628 -0.00034 -0.00109 0.00018 -0.00073 2.84555 R10 2.63299 0.00038 -0.00003 0.00070 0.00065 2.63364 R11 2.05949 0.00000 0.00003 -0.00007 -0.00003 2.05945 R12 2.05642 0.00006 0.00001 0.00009 0.00010 2.05652 R13 2.09832 -0.00029 0.00013 -0.00064 -0.00051 2.09781 R14 3.44464 0.00021 -0.00030 -0.00012 -0.00059 3.44404 R15 2.09177 0.00009 0.00068 0.00003 0.00071 2.09248 R16 2.10048 -0.00025 -0.00027 -0.00034 -0.00061 2.09987 R17 2.69837 -0.00034 -0.00155 -0.00001 -0.00143 2.69693 R18 2.10151 -0.00019 -0.00097 0.00086 -0.00011 2.10140 R19 3.19445 -0.00081 0.00012 -0.00075 -0.00066 3.19379 R20 2.76413 0.00046 0.00010 0.00052 0.00062 2.76475 A1 2.09286 -0.00001 0.00024 -0.00026 -0.00004 2.09283 A2 2.09544 0.00003 -0.00025 0.00035 0.00011 2.09555 A3 2.09488 -0.00002 0.00001 -0.00009 -0.00007 2.09481 A4 2.10772 -0.00005 -0.00006 0.00011 0.00011 2.10782 A5 2.08739 0.00003 0.00009 -0.00016 -0.00010 2.08729 A6 2.08807 0.00002 -0.00002 0.00005 0.00000 2.08807 A7 2.08202 -0.00005 -0.00036 0.00005 -0.00032 2.08170 A8 2.06412 0.00020 0.00048 -0.00127 -0.00103 2.06310 A9 2.13685 -0.00016 -0.00014 0.00120 0.00132 2.13818 A10 2.08552 0.00004 0.00059 -0.00028 0.00021 2.08573 A11 2.16347 -0.00043 -0.00165 -0.00063 -0.00163 2.16184 A12 2.03353 0.00039 0.00101 0.00095 0.00161 2.03515 A13 2.10836 0.00002 -0.00042 0.00036 0.00004 2.10840 A14 2.08899 -0.00002 0.00040 -0.00044 -0.00008 2.08891 A15 2.08582 0.00000 0.00002 0.00007 0.00005 2.08587 A16 2.08984 0.00004 -0.00002 0.00005 0.00002 2.08986 A17 2.09644 -0.00005 0.00017 -0.00031 -0.00014 2.09631 A18 2.09690 0.00000 -0.00015 0.00027 0.00012 2.09702 A19 1.91551 -0.00011 -0.00082 -0.00092 -0.00180 1.91371 A20 1.96796 0.00001 0.00212 0.00271 0.00490 1.97286 A21 1.94421 0.00010 -0.00018 -0.00145 -0.00163 1.94258 A22 1.87368 0.00007 0.00056 0.00052 0.00112 1.87480 A23 1.85561 -0.00010 -0.00081 -0.00061 -0.00142 1.85419 A24 1.90218 0.00002 -0.00100 -0.00037 -0.00145 1.90073 A25 1.94870 0.00000 0.00105 -0.00002 0.00077 1.94947 A26 2.00808 0.00046 0.00003 -0.00070 0.00012 2.00820 A27 1.92710 -0.00007 -0.00125 0.00079 -0.00055 1.92654 A28 1.78424 -0.00013 0.00072 -0.00086 -0.00034 1.78390 A29 1.91236 -0.00009 -0.00041 -0.00120 -0.00156 1.91080 A30 1.87669 -0.00019 -0.00008 0.00188 0.00151 1.87821 A31 2.06116 0.00033 -0.00159 -0.00111 -0.00218 2.05898 A32 1.68602 -0.00010 0.00008 0.00145 0.00182 1.68784 A33 1.88418 -0.00008 0.00010 -0.00032 -0.00024 1.88395 A34 1.91946 0.00007 -0.00271 -0.00023 -0.00303 1.91644 D1 0.00062 -0.00002 -0.00099 0.00025 -0.00073 -0.00011 D2 3.13775 0.00005 -0.00045 0.00057 0.00012 3.13788 D3 -3.13986 -0.00001 -0.00049 0.00067 0.00018 -3.13968 D4 -0.00273 0.00006 0.00004 0.00099 0.00103 -0.00170 D5 -0.00692 0.00001 0.00000 0.00140 0.00140 -0.00552 D6 3.13846 0.00001 -0.00060 0.00156 0.00096 3.13941 D7 3.13356 0.00000 -0.00050 0.00099 0.00049 3.13405 D8 -0.00425 0.00000 -0.00110 0.00115 0.00005 -0.00420 D9 0.00719 0.00001 0.00120 -0.00238 -0.00120 0.00599 D10 -3.11426 0.00007 0.00129 -0.00102 0.00030 -3.11396 D11 -3.12994 -0.00006 0.00066 -0.00270 -0.00205 -3.13199 D12 0.03179 0.00000 0.00076 -0.00133 -0.00055 0.03124 D13 -0.00864 0.00002 -0.00042 0.00284 0.00243 -0.00621 D14 3.09257 0.00015 0.00473 0.00404 0.00885 3.10142 D15 3.11194 -0.00004 -0.00054 0.00139 0.00083 3.11277 D16 -0.07004 0.00010 0.00460 0.00259 0.00726 -0.06279 D17 1.52390 -0.00018 -0.01118 -0.01492 -0.02608 1.49782 D18 -2.67149 -0.00016 -0.00966 -0.01313 -0.02270 -2.69419 D19 -0.52637 -0.00006 -0.00955 -0.01270 -0.02222 -0.54859 D20 -1.59688 -0.00012 -0.01106 -0.01350 -0.02451 -1.62139 D21 0.49092 -0.00010 -0.00954 -0.01171 -0.02113 0.46978 D22 2.63603 0.00001 -0.00943 -0.01128 -0.02065 2.61539 D23 0.00242 -0.00003 -0.00056 -0.00122 -0.00178 0.00064 D24 3.13858 0.00004 0.00240 -0.00247 -0.00007 3.13851 D25 -3.10174 -0.00014 -0.00536 -0.00230 -0.00768 -3.10941 D26 0.03442 -0.00007 -0.00240 -0.00355 -0.00596 0.02846 D27 2.20009 -0.00004 0.00583 0.00719 0.01304 2.21313 D28 0.17686 -0.00017 0.00409 0.00878 0.01285 0.18971 D29 -1.95099 -0.00020 0.00516 0.00620 0.01119 -1.93980 D30 -0.98078 0.00009 0.01086 0.00833 0.01926 -0.96152 D31 -3.00401 -0.00005 0.00912 0.00993 0.01907 -2.98494 D32 1.15132 -0.00008 0.01019 0.00734 0.01741 1.16873 D33 0.00541 0.00002 0.00078 -0.00091 -0.00014 0.00527 D34 -3.13996 0.00001 0.00138 -0.00108 0.00030 -3.13966 D35 -3.13076 -0.00005 -0.00218 0.00034 -0.00185 -3.13261 D36 0.00705 -0.00006 -0.00158 0.00017 -0.00141 0.00564 D37 -0.86766 0.00013 0.00640 0.00941 0.01580 -0.85186 D38 1.11360 0.00015 0.00352 0.00966 0.01319 1.12679 D39 1.24416 0.00004 0.00703 0.01028 0.01735 1.26151 D40 -3.05776 0.00006 0.00416 0.01053 0.01474 -3.04303 D41 -3.03607 -0.00002 0.00588 0.00965 0.01555 -3.02052 D42 -1.05480 0.00000 0.00300 0.00990 0.01293 -1.04187 D43 -0.78570 -0.00008 -0.00598 -0.00937 -0.01563 -0.80133 D44 -2.90109 -0.00024 -0.00783 -0.00838 -0.01641 -2.91751 D45 1.36916 -0.00001 -0.00767 -0.00738 -0.01510 1.35406 D46 1.06501 -0.00001 0.00052 0.00045 0.00111 1.06611 D47 -0.88726 0.00010 0.00116 0.00023 0.00139 -0.88586 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.049054 0.001800 NO RMS Displacement 0.012764 0.001200 NO Predicted change in Energy=-8.620968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876162 -1.030252 0.164342 2 6 0 1.615999 -1.397262 0.632195 3 6 0 0.530586 -0.502964 0.556128 4 6 0 0.727034 0.769498 -0.005878 5 6 0 2.002974 1.130087 -0.474793 6 6 0 3.072481 0.240647 -0.389042 7 1 0 -0.822688 -0.725194 2.194042 8 1 0 3.706831 -1.731333 0.227166 9 1 0 1.468308 -2.388229 1.058419 10 6 0 -0.782705 -0.941270 1.105896 11 6 0 -0.369133 1.786413 -0.184036 12 1 0 2.158040 2.115379 -0.913945 13 1 0 4.055788 0.531411 -0.753575 14 1 0 -0.099581 2.764633 0.268959 15 8 0 -1.595373 1.475514 0.476608 16 16 0 -2.198652 -0.096359 0.329517 17 8 0 -2.236041 -0.482967 -1.081026 18 1 0 -0.594937 1.927358 -1.263719 19 1 0 -0.917125 -2.035485 1.002369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393411 0.000000 3 C 2.435828 1.408431 0.000000 4 C 2.808349 2.427395 1.404849 0.000000 5 C 2.416198 2.786156 2.428493 1.406389 0.000000 6 C 1.399985 2.418059 2.812034 2.434670 1.393665 7 H 4.230158 2.972918 2.136235 3.078212 4.306868 8 H 1.088794 2.155743 3.421351 3.897134 3.403469 9 H 2.150705 1.088805 2.164682 3.413716 3.874940 10 C 3.779121 2.487188 1.489661 2.538125 3.814329 11 C 4.311254 3.839632 2.568771 1.505802 2.478345 12 H 3.401969 3.875951 3.415470 2.164199 1.089816 13 H 2.161684 3.404806 3.900295 3.419991 2.156427 14 H 4.823603 4.516252 3.340175 2.177015 2.765076 15 O 5.135270 4.311608 2.905236 2.474838 3.737992 16 S 5.162671 4.041723 2.768649 3.069500 4.450252 17 O 5.290093 4.313847 3.214794 3.391817 4.575884 18 H 4.778634 4.419935 3.238072 2.161113 2.829698 19 H 4.012706 2.638385 2.154906 3.404078 4.553003 6 7 8 9 10 6 C 0.000000 7 H 4.772579 0.000000 8 H 2.161207 5.039590 0.000000 9 H 3.402867 3.050244 2.476587 0.000000 10 C 4.300491 1.110113 4.642446 2.676379 0.000000 11 C 3.778376 3.488429 5.399732 4.727317 3.045525 12 H 2.150894 5.158796 4.300939 4.964719 4.697961 13 H 1.088265 5.836697 2.490709 4.301474 5.388640 14 H 4.106757 4.050644 5.891030 5.443668 3.860161 15 O 4.905416 2.896504 6.201569 4.965195 2.626266 16 S 5.330548 2.401075 6.128486 4.385266 1.822510 17 O 5.402117 3.575236 6.211885 4.682890 2.665493 18 H 4.130376 4.363945 5.840716 5.317293 3.725501 19 H 4.799349 1.773659 4.698342 2.412024 1.107291 11 12 13 14 15 11 C 0.000000 12 H 2.650959 0.000000 13 H 4.634580 2.477119 0.000000 14 H 1.111205 2.630142 4.827002 0.000000 15 O 1.427156 4.053538 5.860060 1.985533 0.000000 16 S 2.675016 5.041700 6.378495 3.548950 1.690079 17 O 3.072462 5.107569 6.381481 4.115073 2.583084 18 H 1.112011 2.781470 4.882434 1.815354 2.057614 19 H 4.039154 5.509861 5.865335 4.924166 3.614355 16 17 18 19 16 S 0.000000 17 O 1.463043 0.000000 18 H 3.034095 2.921689 0.000000 19 H 2.419763 2.913828 4.576362 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 -2.944511 -0.863064 0.139619 2 6 0 -1.707616 -1.443234 -0.134404 3 6 0 -0.552893 -0.648199 -0.269350 4 6 0 -0.656227 0.744581 -0.117405 5 6 0 -1.909409 1.320102 0.158712 6 6 0 -3.047612 0.525655 0.283801 7 1 0 0.820980 -1.445252 -1.697874 8 1 0 -3.829507 -1.488749 0.243399 9 1 0 -1.632732 -2.524112 -0.242075 10 6 0 0.733124 -1.324465 -0.597855 11 6 0 0.516794 1.685924 -0.190443 12 1 0 -1.992471 2.399957 0.280013 13 1 0 -4.012377 0.982379 0.495822 14 1 0 0.343487 2.502076 -0.924362 15 8 0 1.729919 1.104307 -0.666704 16 16 0 2.193748 -0.392236 -0.032994 17 8 0 2.159712 -0.343549 1.428843 18 1 0 0.724121 2.124742 0.810068 19 1 0 0.771570 -2.345136 -0.170250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1287372 0.7428584 0.6211352 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 343.3489150412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002075 -0.000873 -0.000095 Ang= 0.26 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) = -0.779863605467E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.000027040 0.000012625 -0.000012273 2 6 -0.000034161 -0.000018609 0.000039968 3 6 0.000117759 0.000118154 0.000063522 4 6 0.000045092 0.000291272 -0.000296061 5 6 -0.000041833 -0.000122841 -0.000056091 6 6 -0.000010914 0.000035407 0.000065766 7 1 0.000011715 -0.000151010 -0.000135901 8 1 0.000003189 0.000006607 0.000002172 9 1 0.000021006 0.000032316 0.000063189 10 6 -0.000108681 -0.000175942 0.000144837 11 6 0.000117390 -0.000139101 0.000204708 12 1 0.000000309 -0.000008294 0.000014203 13 1 -0.000002212 -0.000012920 -0.000028108 14 1 -0.000062454 0.000008006 -0.000076743 15 8 -0.000105430 -0.000717741 0.000001167 16 16 0.000019960 0.001073123 0.000261456 17 8 -0.000010031 -0.000301327 -0.000276085 18 1 0.000008990 0.000079394 0.000047257 19 1 0.000003265 -0.000009118 -0.000026983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073123 RMS 0.000203315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601556 RMS 0.000095586 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= -2.18D-05 DEPred=-8.62D-06 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 7.3812D-01 2.5257D-01 Trust test= 2.53D+00 RLast= 8.42D-02 DXMaxT set to 4.39D-01 ITU= 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00426 0.01346 0.01619 0.01807 Eigenvalues --- 0.02002 0.02101 0.02119 0.02121 0.02134 Eigenvalues --- 0.02533 0.04396 0.05868 0.06681 0.06815 Eigenvalues --- 0.07082 0.10164 0.10967 0.12042 0.12315 Eigenvalues --- 0.15080 0.16000 0.16003 0.16007 0.16026 Eigenvalues --- 0.19592 0.21431 0.22001 0.22591 0.22778 Eigenvalues --- 0.24018 0.24657 0.32301 0.32560 0.32671 Eigenvalues --- 0.33129 0.33214 0.34504 0.34875 0.34944 Eigenvalues --- 0.34999 0.35077 0.37366 0.40787 0.41578 Eigenvalues --- 0.43593 0.45127 0.45838 0.46366 0.57734 Eigenvalues --- 0.91630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66949752D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75077 -0.66531 0.00970 -0.17541 0.08026 Iteration 1 RMS(Cart)= 0.01587092 RMS(Int)= 0.00014140 Iteration 2 RMS(Cart)= 0.00017286 RMS(Int)= 0.00002491 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00003 0.00052 -0.00029 0.00023 2.63340 R2 2.64559 -0.00001 0.00030 -0.00045 -0.00014 2.64545 R3 2.05752 0.00000 0.00007 -0.00008 0.00000 2.05752 R4 2.66155 -0.00001 0.00017 -0.00026 -0.00010 2.66145 R5 2.05754 -0.00001 0.00002 -0.00006 -0.00004 2.05750 R6 2.65478 0.00009 0.00076 -0.00022 0.00053 2.65531 R7 2.81505 0.00020 0.00189 -0.00004 0.00181 2.81686 R8 2.65769 -0.00007 -0.00002 -0.00046 -0.00047 2.65722 R9 2.84555 -0.00016 -0.00075 -0.00048 -0.00119 2.84436 R10 2.63364 -0.00002 0.00038 -0.00034 0.00004 2.63369 R11 2.05945 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R13 2.09781 -0.00016 -0.00043 -0.00015 -0.00058 2.09723 R14 3.44404 0.00013 -0.00050 0.00000 -0.00054 3.44351 R15 2.09248 0.00001 0.00063 0.00015 0.00078 2.09326 R16 2.09987 -0.00004 -0.00055 0.00020 -0.00034 2.09953 R17 2.69693 0.00003 -0.00149 0.00028 -0.00117 2.69576 R18 2.10140 -0.00004 -0.00022 0.00012 -0.00010 2.10129 R19 3.19379 -0.00060 -0.00060 -0.00095 -0.00153 3.19226 R20 2.76475 0.00035 0.00051 0.00038 0.00089 2.76564 A1 2.09283 0.00000 0.00002 -0.00005 -0.00003 2.09280 A2 2.09555 0.00001 0.00003 -0.00003 0.00000 2.09555 A3 2.09481 -0.00001 -0.00005 0.00008 0.00003 2.09484 A4 2.10782 -0.00002 0.00006 0.00019 0.00023 2.10806 A5 2.08729 0.00001 -0.00003 -0.00021 -0.00023 2.08706 A6 2.08807 0.00001 -0.00003 0.00003 0.00000 2.08807 A7 2.08170 0.00000 -0.00025 -0.00021 -0.00044 2.08126 A8 2.06310 -0.00002 -0.00078 -0.00134 -0.00206 2.06103 A9 2.13818 0.00002 0.00100 0.00158 0.00250 2.14068 A10 2.08573 -0.00001 0.00024 -0.00001 0.00022 2.08595 A11 2.16184 -0.00015 -0.00158 -0.00006 -0.00163 2.16021 A12 2.03515 0.00016 0.00149 0.00005 0.00154 2.03669 A13 2.10840 0.00002 -0.00007 0.00019 0.00011 2.10851 A14 2.08891 -0.00001 0.00002 -0.00005 -0.00003 2.08888 A15 2.08587 -0.00001 0.00006 -0.00013 -0.00007 2.08579 A16 2.08986 0.00001 0.00001 -0.00010 -0.00008 2.08978 A17 2.09631 -0.00001 -0.00009 0.00014 0.00004 2.09635 A18 2.09702 0.00000 0.00008 -0.00004 0.00004 2.09705 A19 1.91371 -0.00003 -0.00166 0.00046 -0.00119 1.91252 A20 1.97286 -0.00004 0.00416 0.00157 0.00559 1.97845 A21 1.94258 0.00005 -0.00145 -0.00102 -0.00242 1.94016 A22 1.87480 0.00002 0.00114 -0.00030 0.00088 1.87568 A23 1.85419 -0.00004 -0.00122 -0.00011 -0.00135 1.85284 A24 1.90073 0.00004 -0.00119 -0.00069 -0.00183 1.89890 A25 1.94947 0.00003 0.00085 0.00026 0.00108 1.95056 A26 2.00820 0.00007 0.00005 -0.00128 -0.00118 2.00702 A27 1.92654 0.00004 -0.00061 0.00074 0.00013 1.92667 A28 1.78390 0.00000 -0.00026 0.00027 0.00001 1.78390 A29 1.91080 -0.00007 -0.00130 -0.00044 -0.00174 1.90906 A30 1.87821 -0.00008 0.00125 0.00041 0.00163 1.87984 A31 2.05898 0.00018 -0.00211 0.00029 -0.00180 2.05718 A32 1.68784 -0.00004 0.00133 0.00136 0.00262 1.69045 A33 1.88395 -0.00015 -0.00014 -0.00111 -0.00126 1.88269 A34 1.91644 0.00014 -0.00275 0.00091 -0.00184 1.91460 D1 -0.00011 0.00000 -0.00085 -0.00003 -0.00088 -0.00099 D2 3.13788 0.00003 0.00007 0.00017 0.00025 3.13812 D3 -3.13968 -0.00001 0.00001 -0.00039 -0.00038 -3.14007 D4 -0.00170 0.00003 0.00093 -0.00019 0.00074 -0.00095 D5 -0.00552 0.00001 0.00122 0.00061 0.00184 -0.00369 D6 3.13941 0.00001 0.00070 0.00074 0.00143 3.14084 D7 3.13405 0.00001 0.00037 0.00097 0.00134 3.13539 D8 -0.00420 0.00002 -0.00016 0.00110 0.00094 -0.00326 D9 0.00599 -0.00002 -0.00073 -0.00137 -0.00210 0.00389 D10 -3.11396 0.00001 0.00052 -0.00286 -0.00234 -3.11630 D11 -3.13199 -0.00005 -0.00165 -0.00158 -0.00323 -3.13522 D12 0.03124 -0.00003 -0.00040 -0.00307 -0.00346 0.02778 D13 -0.00621 0.00003 0.00192 0.00218 0.00409 -0.00212 D14 3.10142 0.00006 0.00785 0.00144 0.00928 3.11070 D15 3.11277 0.00000 0.00059 0.00369 0.00427 3.11704 D16 -0.06279 0.00003 0.00652 0.00296 0.00947 -0.05332 D17 1.49782 -0.00007 -0.02245 -0.00936 -0.03179 1.46603 D18 -2.69419 -0.00009 -0.01944 -0.00838 -0.02783 -2.72202 D19 -0.54859 -0.00003 -0.01902 -0.00890 -0.02794 -0.57653 D20 -1.62139 -0.00004 -0.02114 -0.01087 -0.03199 -1.65338 D21 0.46978 -0.00007 -0.01813 -0.00989 -0.02803 0.44175 D22 2.61539 -0.00001 -0.01772 -0.01041 -0.02814 2.58724 D23 0.00064 -0.00002 -0.00156 -0.00162 -0.00318 -0.00254 D24 3.13851 0.00000 0.00030 -0.00117 -0.00086 3.13765 D25 -3.10941 -0.00004 -0.00701 -0.00094 -0.00795 -3.11737 D26 0.02846 -0.00002 -0.00515 -0.00048 -0.00564 0.02282 D27 2.21313 -0.00003 0.01109 0.00485 0.01593 2.22906 D28 0.18971 -0.00010 0.01079 0.00517 0.01594 0.20565 D29 -1.93980 -0.00008 0.00958 0.00498 0.01454 -1.92526 D30 -0.96152 -0.00001 0.01684 0.00413 0.02096 -0.94056 D31 -2.98494 -0.00008 0.01654 0.00445 0.02097 -2.96397 D32 1.16873 -0.00005 0.01533 0.00426 0.01958 1.18831 D33 0.00527 0.00000 -0.00002 0.00022 0.00020 0.00547 D34 -3.13966 0.00000 0.00051 0.00009 0.00060 -3.13906 D35 -3.13261 -0.00002 -0.00188 -0.00024 -0.00211 -3.13472 D36 0.00564 -0.00002 -0.00135 -0.00036 -0.00171 0.00393 D37 -0.85186 0.00006 0.01327 0.00846 0.02176 -0.83010 D38 1.12679 0.00016 0.01079 0.00969 0.02048 1.14728 D39 1.26151 0.00001 0.01454 0.00982 0.02437 1.28588 D40 -3.04303 0.00011 0.01206 0.01105 0.02310 -3.01993 D41 -3.02052 0.00000 0.01311 0.00919 0.02233 -2.99819 D42 -1.04187 0.00010 0.01063 0.01042 0.02105 -1.02082 D43 -0.80133 -0.00005 -0.01346 -0.00573 -0.01923 -0.82056 D44 -2.91751 -0.00012 -0.01435 -0.00555 -0.01993 -2.93744 D45 1.35406 -0.00001 -0.01326 -0.00534 -0.01862 1.33544 D46 1.06611 0.00002 0.00117 -0.00054 0.00059 1.06670 D47 -0.88586 0.00016 0.00151 -0.00016 0.00133 -0.88453 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.066528 0.001800 NO RMS Displacement 0.015865 0.001200 NO Predicted change in Energy=-1.014968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880493 -1.026091 0.173923 2 6 0 1.618941 -1.394367 0.637387 3 6 0 0.531372 -0.503611 0.552068 4 6 0 0.728056 0.767908 -0.012684 5 6 0 2.004506 1.128805 -0.479217 6 6 0 3.075811 0.242324 -0.385292 7 1 0 -0.816695 -0.758722 2.189141 8 1 0 3.712796 -1.724504 0.244339 9 1 0 1.472314 -2.383404 1.068378 10 6 0 -0.783611 -0.947369 1.095986 11 6 0 -0.368522 1.783734 -0.189199 12 1 0 2.159282 2.112887 -0.921081 13 1 0 4.059769 0.533639 -0.747635 14 1 0 -0.092608 2.767622 0.246929 15 8 0 -1.584946 1.482111 0.492225 16 16 0 -2.203253 -0.083359 0.348586 17 8 0 -2.266066 -0.461267 -1.063898 18 1 0 -0.607786 1.912124 -1.267492 19 1 0 -0.921887 -2.038835 0.967164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393534 0.000000 3 C 2.436051 1.408379 0.000000 4 C 2.808245 2.427283 1.405130 0.000000 5 C 2.416096 2.786012 2.428674 1.406138 0.000000 6 C 1.399910 2.418078 2.812336 2.434549 1.393688 7 H 4.219216 2.957078 2.135971 3.092715 4.317646 8 H 1.088792 2.155853 3.421510 3.897031 3.403404 9 H 2.150655 1.088783 2.164618 3.413705 3.874777 10 C 3.779160 2.486439 1.490620 2.540957 3.816459 11 C 4.310808 3.838434 2.567340 1.505172 2.478770 12 H 3.401818 3.875774 3.415600 2.163923 1.089779 13 H 2.161647 3.404869 3.900603 3.419846 2.156474 14 H 4.820468 4.517080 3.344163 2.177095 2.758785 15 O 5.131524 4.308142 2.902667 2.472852 3.735330 16 S 5.173366 4.051088 2.774201 3.073718 4.456437 17 O 5.323372 4.342617 3.230913 3.403041 4.594341 18 H 4.783187 4.418117 3.231758 2.160613 2.838844 19 H 4.014097 2.641950 2.154340 3.400033 4.548598 6 7 8 9 10 6 C 0.000000 7 H 4.772986 0.000000 8 H 2.161157 5.023074 0.000000 9 H 3.402765 3.022460 2.476479 0.000000 10 C 4.301708 1.109806 4.641865 2.674352 0.000000 11 C 3.778601 3.510190 5.399337 4.726015 3.046788 12 H 2.150837 5.174559 4.300835 4.964525 4.700462 13 H 1.088269 5.837358 2.490705 4.301391 5.389866 14 H 4.100696 4.090426 5.887300 5.445808 3.872924 15 O 4.902016 2.913943 6.197572 4.961955 2.628505 16 S 5.339772 2.401312 6.140347 4.395236 1.822225 17 O 5.430580 3.573712 6.249323 4.713459 2.664407 18 H 4.139493 4.373256 5.846206 5.313631 3.713979 19 H 4.797334 1.772846 4.701230 2.420986 1.107706 11 12 13 14 15 11 C 0.000000 12 H 2.652129 0.000000 13 H 4.635121 2.477087 0.000000 14 H 1.111023 2.619911 4.818928 0.000000 15 O 1.426535 4.051489 5.856592 1.984889 0.000000 16 S 2.672356 5.046510 6.388101 3.548697 1.689270 17 O 3.066888 5.121560 6.411400 4.107057 2.581117 18 H 1.111957 2.795885 4.894543 1.814044 2.058241 19 H 4.031801 5.504169 5.863025 4.930362 3.614177 16 17 18 19 16 S 0.000000 17 O 1.463513 0.000000 18 H 3.023107 2.902469 0.000000 19 H 2.418351 2.901853 4.549992 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 -2.951204 -0.860988 0.134327 2 6 0 -1.713217 -1.443375 -0.130532 3 6 0 -0.556040 -0.650639 -0.257195 4 6 0 -0.658844 0.742837 -0.108711 5 6 0 -1.912390 1.320228 0.160483 6 6 0 -3.052756 0.527767 0.278532 7 1 0 0.811379 -1.485785 -1.669663 8 1 0 -3.838067 -1.485106 0.231368 9 1 0 -1.639824 -2.524306 -0.238462 10 6 0 0.730976 -1.332964 -0.573374 11 6 0 0.515440 1.681312 -0.185293 12 1 0 -1.994634 2.400327 0.279820 13 1 0 -4.018010 0.986138 0.484715 14 1 0 0.337639 2.505284 -0.909053 15 8 0 1.720443 1.099852 -0.680145 16 16 0 2.197637 -0.390303 -0.043469 17 8 0 2.187351 -0.328108 1.418686 18 1 0 0.733925 2.111055 0.816722 19 1 0 0.771250 -2.341798 -0.117693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1381269 0.7401287 0.6187830 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 343.2597612817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002187 -0.001081 -0.000212 Ang= 0.28 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) = -0.779989402500E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.000044621 -0.000012588 -0.000057877 2 6 0.000040398 -0.000014551 0.000041310 3 6 -0.000303489 0.000147700 0.000003375 4 6 -0.000001473 -0.000206865 0.000287661 5 6 0.000045822 -0.000007498 0.000039559 6 6 0.000005891 -0.000043094 -0.000002368 7 1 -0.000061464 -0.000016376 -0.000028948 8 1 -0.000001300 0.000007336 0.000017323 9 1 0.000014527 -0.000001076 0.000025111 10 6 0.000390181 -0.000235893 0.000003029 11 6 0.000192480 0.000229322 -0.000370314 12 1 -0.000005665 0.000008277 -0.000035633 13 1 -0.000004623 -0.000008161 -0.000024809 14 1 0.000003135 0.000080630 0.000044263 15 8 -0.000328018 -0.000522392 0.000266065 16 16 0.000063262 0.000756042 0.000028069 17 8 -0.000002843 -0.000264339 -0.000070082 18 1 -0.000041985 0.000070291 -0.000082323 19 1 0.000039787 0.000033234 -0.000083411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756042 RMS 0.000179230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335000 RMS 0.000083600 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= -1.26D-05 DEPred=-1.01D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 7.3812D-01 3.2432D-01 Trust test= 1.24D+00 RLast= 1.08D-01 DXMaxT set to 4.39D-01 ITU= 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00349 0.01343 0.01616 0.01800 Eigenvalues --- 0.01993 0.02091 0.02119 0.02121 0.02137 Eigenvalues --- 0.02599 0.04430 0.05848 0.06501 0.06786 Eigenvalues --- 0.07135 0.10246 0.10996 0.12024 0.12311 Eigenvalues --- 0.14685 0.15999 0.16002 0.16005 0.16028 Eigenvalues --- 0.19540 0.21720 0.22001 0.22612 0.22843 Eigenvalues --- 0.24345 0.24659 0.32326 0.32392 0.32673 Eigenvalues --- 0.32989 0.33208 0.34429 0.34875 0.34936 Eigenvalues --- 0.34999 0.35047 0.37841 0.41518 0.41960 Eigenvalues --- 0.44724 0.45751 0.45879 0.46458 0.60927 Eigenvalues --- 0.91332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.42497889D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59582 -0.81888 0.21906 0.00279 0.00122 Iteration 1 RMS(Cart)= 0.01017802 RMS(Int)= 0.00006202 Iteration 2 RMS(Cart)= 0.00007475 RMS(Int)= 0.00001511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 -0.00005 -0.00005 0.00027 0.00022 2.63362 R2 2.64545 -0.00004 -0.00018 0.00024 0.00007 2.64552 R3 2.05752 0.00000 -0.00003 0.00007 0.00004 2.05756 R4 2.66145 0.00004 -0.00019 0.00057 0.00038 2.66183 R5 2.05750 0.00001 -0.00005 0.00011 0.00007 2.05757 R6 2.65531 -0.00007 0.00007 0.00010 0.00015 2.65546 R7 2.81686 -0.00031 0.00058 -0.00027 0.00030 2.81716 R8 2.65722 0.00005 -0.00030 0.00043 0.00013 2.65734 R9 2.84436 0.00018 -0.00055 0.00050 -0.00005 2.84431 R10 2.63369 0.00001 -0.00012 0.00036 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05653 0.00000 -0.00002 0.00007 0.00005 2.05658 R13 2.09723 -0.00003 -0.00024 0.00002 -0.00022 2.09701 R14 3.44351 0.00012 -0.00018 0.00035 0.00017 3.44368 R15 2.09326 -0.00003 0.00031 0.00012 0.00043 2.09369 R16 2.09953 0.00009 -0.00007 0.00007 0.00000 2.09953 R17 2.69576 0.00033 -0.00038 0.00044 0.00006 2.69583 R18 2.10129 0.00010 -0.00003 0.00013 0.00010 2.10139 R19 3.19226 -0.00033 -0.00079 -0.00049 -0.00127 3.19099 R20 2.76564 0.00014 0.00039 0.00017 0.00056 2.76620 A1 2.09280 0.00000 -0.00001 -0.00006 -0.00007 2.09272 A2 2.09555 0.00000 -0.00002 0.00001 -0.00001 2.09553 A3 2.09484 0.00001 0.00003 0.00005 0.00009 2.09492 A4 2.10806 0.00001 0.00011 0.00016 0.00027 2.10832 A5 2.08706 -0.00002 -0.00011 -0.00017 -0.00028 2.08677 A6 2.08807 0.00001 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00019 -0.00012 -0.00030 2.08096 A8 2.06103 -0.00012 -0.00099 -0.00083 -0.00178 2.05925 A9 2.14068 0.00010 0.00119 0.00096 0.00209 2.14277 A10 2.08595 -0.00004 0.00008 -0.00003 0.00006 2.08601 A11 2.16021 0.00007 -0.00061 0.00012 -0.00053 2.15968 A12 2.03669 -0.00003 0.00056 -0.00010 0.00050 2.03719 A13 2.10851 0.00002 0.00006 0.00015 0.00019 2.10871 A14 2.08888 -0.00001 0.00000 -0.00009 -0.00008 2.08880 A15 2.08579 -0.00001 -0.00005 -0.00006 -0.00011 2.08568 A16 2.08978 0.00000 -0.00005 -0.00009 -0.00014 2.08964 A17 2.09635 0.00000 0.00006 0.00006 0.00011 2.09646 A18 2.09705 0.00000 0.00000 0.00003 0.00003 2.09708 A19 1.91252 0.00004 -0.00030 0.00045 0.00017 1.91269 A20 1.97845 -0.00006 0.00221 0.00090 0.00304 1.98149 A21 1.94016 0.00001 -0.00107 -0.00081 -0.00186 1.93830 A22 1.87568 -0.00003 0.00027 -0.00035 -0.00007 1.87561 A23 1.85284 0.00002 -0.00049 0.00028 -0.00021 1.85263 A24 1.89890 0.00004 -0.00076 -0.00049 -0.00122 1.89768 A25 1.95056 0.00005 0.00048 0.00025 0.00074 1.95130 A26 2.00702 -0.00021 -0.00074 -0.00129 -0.00207 2.00495 A27 1.92667 0.00010 0.00020 0.00072 0.00093 1.92760 A28 1.78390 0.00007 0.00008 -0.00035 -0.00025 1.78365 A29 1.90906 -0.00004 -0.00069 0.00001 -0.00068 1.90837 A30 1.87984 0.00003 0.00064 0.00062 0.00127 1.88111 A31 2.05718 0.00003 -0.00058 -0.00035 -0.00096 2.05623 A32 1.69045 0.00008 0.00112 0.00128 0.00233 1.69279 A33 1.88269 -0.00018 -0.00070 -0.00099 -0.00170 1.88099 A34 1.91460 0.00015 -0.00038 0.00057 0.00021 1.91481 D1 -0.00099 0.00002 -0.00036 0.00074 0.00039 -0.00060 D2 3.13812 0.00001 0.00012 0.00008 0.00021 3.13833 D3 -3.14007 0.00001 -0.00026 0.00064 0.00037 -3.13970 D4 -0.00095 0.00000 0.00022 -0.00003 0.00019 -0.00076 D5 -0.00369 0.00001 0.00079 0.00050 0.00129 -0.00240 D6 3.14084 0.00001 0.00065 0.00038 0.00103 -3.14131 D7 3.13539 0.00002 0.00069 0.00061 0.00130 3.13669 D8 -0.00326 0.00002 0.00055 0.00049 0.00104 -0.00222 D9 0.00389 -0.00003 -0.00100 -0.00129 -0.00228 0.00161 D10 -3.11630 -0.00003 -0.00148 -0.00147 -0.00294 -3.11924 D11 -3.13522 -0.00002 -0.00148 -0.00062 -0.00210 -3.13732 D12 0.02778 -0.00002 -0.00196 -0.00080 -0.00276 0.02502 D13 -0.00212 0.00001 0.00191 0.00059 0.00249 0.00037 D14 3.11070 -0.00003 0.00357 -0.00009 0.00347 3.11418 D15 3.11704 0.00001 0.00238 0.00076 0.00313 3.12018 D16 -0.05332 -0.00004 0.00404 0.00008 0.00412 -0.04920 D17 1.46603 0.00002 -0.01303 -0.00655 -0.01958 1.44644 D18 -2.72202 -0.00004 -0.01144 -0.00609 -0.01754 -2.73956 D19 -0.57653 -0.00003 -0.01161 -0.00669 -0.01831 -0.59485 D20 -1.65338 0.00002 -0.01351 -0.00673 -0.02024 -1.67362 D21 0.44175 -0.00004 -0.01192 -0.00626 -0.01819 0.42356 D22 2.58724 -0.00003 -0.01209 -0.00687 -0.01897 2.56827 D23 -0.00254 0.00002 -0.00150 0.00065 -0.00085 -0.00339 D24 3.13765 -0.00003 -0.00051 -0.00068 -0.00119 3.13645 D25 -3.11737 0.00006 -0.00303 0.00127 -0.00175 -3.11912 D26 0.02282 0.00001 -0.00204 -0.00006 -0.00209 0.02073 D27 2.22906 -0.00003 0.00650 0.00479 0.01128 2.24034 D28 0.20565 -0.00001 0.00655 0.00592 0.01246 0.21811 D29 -1.92526 0.00003 0.00608 0.00548 0.01157 -1.91369 D30 -0.94056 -0.00008 0.00811 0.00413 0.01223 -0.92832 D31 -2.96397 -0.00006 0.00816 0.00526 0.01342 -2.95055 D32 1.18831 -0.00002 0.00770 0.00482 0.01252 1.20083 D33 0.00547 -0.00003 0.00015 -0.00120 -0.00105 0.00442 D34 -3.13906 -0.00003 0.00028 -0.00108 -0.00079 -3.13986 D35 -3.13472 0.00002 -0.00084 0.00013 -0.00071 -3.13543 D36 0.00393 0.00002 -0.00071 0.00025 -0.00045 0.00348 D37 -0.83010 -0.00001 0.00934 0.00579 0.01515 -0.81495 D38 1.14728 0.00014 0.00920 0.00666 0.01586 1.16313 D39 1.28588 -0.00003 0.01055 0.00669 0.01723 1.30311 D40 -3.01993 0.00012 0.01040 0.00756 0.01794 -3.00199 D41 -2.99819 0.00000 0.00974 0.00659 0.01633 -2.98186 D42 -1.02082 0.00014 0.00959 0.00746 0.01705 -1.00377 D43 -0.82056 0.00000 -0.00795 -0.00524 -0.01318 -0.83374 D44 -2.93744 0.00001 -0.00819 -0.00462 -0.01281 -2.95025 D45 1.33544 0.00001 -0.00770 -0.00472 -0.01243 1.32301 D46 1.06670 0.00004 0.00017 -0.00003 0.00011 1.06681 D47 -0.88453 0.00017 0.00056 0.00035 0.00090 -0.88363 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.045035 0.001800 NO RMS Displacement 0.010177 0.001200 NO Predicted change in Energy=-3.188462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882981 -1.023850 0.179484 2 6 0 1.620674 -1.392322 0.641086 3 6 0 0.531779 -0.503402 0.550398 4 6 0 0.728873 0.767645 -0.015473 5 6 0 2.005971 1.128646 -0.480351 6 6 0 3.078026 0.243247 -0.382901 7 1 0 -0.813792 -0.781070 2.186079 8 1 0 3.715948 -1.721092 0.253869 9 1 0 1.474537 -2.380322 1.074706 10 6 0 -0.783773 -0.951330 1.089937 11 6 0 -0.368100 1.782746 -0.193472 12 1 0 2.160673 2.111961 -0.924067 13 1 0 4.062225 0.534518 -0.744710 14 1 0 -0.089065 2.770625 0.231510 15 8 0 -1.578229 1.486644 0.501518 16 16 0 -2.205558 -0.074810 0.361190 17 8 0 -2.285269 -0.449725 -1.051547 18 1 0 -0.615804 1.902031 -1.270960 19 1 0 -0.924132 -2.040513 0.943333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393652 0.000000 3 C 2.436513 1.408580 0.000000 4 C 2.808494 2.427311 1.405210 0.000000 5 C 2.416147 2.785922 2.428841 1.406205 0.000000 6 C 1.399948 2.418163 2.812811 2.434855 1.393819 7 H 4.213252 2.947415 2.136144 3.102445 4.325267 8 H 1.088813 2.155968 3.421934 3.897303 3.403544 9 H 2.150617 1.088818 2.164837 3.413825 3.874723 10 C 3.778792 2.485419 1.490778 2.542617 3.817693 11 C 4.311102 3.838328 2.567021 1.505145 2.479185 12 H 3.401891 3.875733 3.415767 2.163973 1.089827 13 H 2.161772 3.405043 3.901107 3.420142 2.156630 14 H 4.820146 4.518971 3.347595 2.177603 2.755362 15 O 5.129198 4.305915 2.900828 2.471226 3.733459 16 S 5.179471 4.056381 2.777139 3.076115 4.460209 17 O 5.343768 4.360033 3.241121 3.411816 4.607847 18 H 4.786027 4.417071 3.228064 2.161304 2.845503 19 H 4.013873 2.643395 2.153319 3.396687 4.544881 6 7 8 9 10 6 C 0.000000 7 H 4.774425 0.000000 8 H 2.161261 5.013544 0.000000 9 H 3.402779 3.004864 2.476344 0.000000 10 C 4.302297 1.109692 4.641016 2.672492 0.000000 11 C 3.779117 3.526196 5.399670 4.725962 3.048786 12 H 2.150928 5.185565 4.301013 4.964522 4.702098 13 H 1.088298 5.839164 2.490952 4.301475 5.390489 14 H 4.098245 4.118266 5.886778 5.448678 3.882328 15 O 4.899892 2.926540 6.195095 4.959975 2.630801 16 S 5.345193 2.401257 6.147031 4.400862 1.822315 17 O 5.449058 3.571731 6.271769 4.731205 2.663091 18 H 4.145430 4.380565 5.849461 5.311329 3.707252 19 H 4.794968 1.772792 4.701886 2.426178 1.107932 11 12 13 14 15 11 C 0.000000 12 H 2.652705 0.000000 13 H 4.635700 2.477175 0.000000 14 H 1.111025 2.613526 4.815225 0.000000 15 O 1.426569 4.050025 5.854430 1.984722 0.000000 16 S 2.671032 5.049536 6.393699 3.548642 1.688600 17 O 3.065250 5.132726 6.430673 4.103681 2.580977 18 H 1.112010 2.805927 4.902140 1.813650 2.059244 19 H 4.027258 5.499658 5.860377 4.934682 3.614399 16 17 18 19 16 S 0.000000 17 O 1.463810 0.000000 18 H 3.016476 2.892405 0.000000 19 H 2.417630 2.891859 4.532307 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 -2.955015 -0.860255 0.131404 2 6 0 -1.716320 -1.443448 -0.128958 3 6 0 -0.557677 -0.651700 -0.250525 4 6 0 -0.660531 0.742080 -0.104186 5 6 0 -1.914698 1.320260 0.160738 6 6 0 -3.056068 0.528562 0.275722 7 1 0 0.806364 -1.511503 -1.651683 8 1 0 -3.842683 -1.483823 0.224809 9 1 0 -1.643592 -2.524433 -0.237153 10 6 0 0.729453 -1.337965 -0.558346 11 6 0 0.514512 1.679618 -0.180077 12 1 0 -1.996659 2.400494 0.279489 13 1 0 -4.021568 0.987625 0.479341 14 1 0 0.334712 2.509395 -0.896678 15 8 0 1.714387 1.098097 -0.687259 16 16 0 2.199730 -0.388635 -0.050516 17 8 0 2.205044 -0.321377 1.411739 18 1 0 0.739784 2.102072 0.823592 19 1 0 0.770581 -2.338341 -0.083930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1432838 0.7384967 0.6172682 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 343.1895377845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001020 -0.000678 -0.000159 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) = -0.780043273030E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 -0.000167500 0.000027440 -0.000028287 2 6 0.000113983 0.000072695 -0.000048517 3 6 -0.000206730 0.000145245 -0.000030762 4 6 0.000035669 -0.000289818 0.000336828 5 6 0.000062906 -0.000091203 0.000035655 6 6 -0.000121069 -0.000012231 0.000020642 7 1 -0.000049645 0.000023084 -0.000004970 8 1 -0.000017847 0.000020187 0.000011681 9 1 0.000003981 0.000015984 0.000002384 10 6 0.000401504 -0.000180875 -0.000015546 11 6 0.000195472 0.000235108 -0.000398953 12 1 -0.000009729 -0.000010325 -0.000005298 13 1 -0.000027652 -0.000010941 -0.000004561 14 1 0.000038872 0.000056036 0.000054719 15 8 -0.000291464 -0.000358097 0.000213851 16 16 0.000034777 0.000471159 -0.000060710 17 8 0.000012382 -0.000156696 0.000040362 18 1 -0.000026735 0.000013727 -0.000043272 19 1 0.000018826 0.000029520 -0.000075245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471159 RMS 0.000152412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320480 RMS 0.000077500 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= -5.39D-06 DEPred=-3.19D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 7.3812D-01 2.1864D-01 Trust test= 1.69D+00 RLast= 7.29D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00295 0.01429 0.01614 0.01771 Eigenvalues --- 0.01975 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02549 0.04407 0.05536 0.05988 0.06769 Eigenvalues --- 0.07154 0.10295 0.10954 0.11893 0.12169 Eigenvalues --- 0.14065 0.15993 0.16001 0.16004 0.16022 Eigenvalues --- 0.19543 0.21649 0.22001 0.22600 0.22911 Eigenvalues --- 0.24481 0.24734 0.31820 0.32366 0.32824 Eigenvalues --- 0.32854 0.33219 0.34380 0.34871 0.34931 Eigenvalues --- 0.35001 0.35035 0.37801 0.40483 0.41564 Eigenvalues --- 0.43834 0.45021 0.45852 0.46528 0.65048 Eigenvalues --- 0.91592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.14223102D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19183 -0.92648 -0.87203 0.63207 -0.02539 Iteration 1 RMS(Cart)= 0.01028830 RMS(Int)= 0.00006463 Iteration 2 RMS(Cart)= 0.00007953 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00021 -0.00020 -0.00019 -0.00039 2.63324 R2 2.64552 -0.00013 -0.00024 0.00005 -0.00019 2.64533 R3 2.05756 -0.00003 -0.00004 0.00000 -0.00004 2.05752 R4 2.66183 -0.00008 0.00006 0.00030 0.00036 2.66219 R5 2.05757 -0.00001 0.00000 0.00002 0.00003 2.05759 R6 2.65546 -0.00020 -0.00032 -0.00019 -0.00050 2.65496 R7 2.81716 -0.00032 -0.00058 0.00014 -0.00043 2.81673 R8 2.65734 -0.00007 -0.00003 -0.00001 -0.00004 2.65730 R9 2.84431 0.00011 0.00009 -0.00005 0.00004 2.84436 R10 2.63394 -0.00017 -0.00009 -0.00024 -0.00033 2.63360 R11 2.05948 -0.00001 0.00011 -0.00007 0.00004 2.05952 R12 2.05658 -0.00003 0.00000 -0.00006 -0.00006 2.05653 R13 2.09701 0.00000 -0.00009 -0.00004 -0.00012 2.09689 R14 3.44368 0.00010 0.00036 0.00044 0.00080 3.44448 R15 2.09369 -0.00002 0.00030 0.00012 0.00042 2.09411 R16 2.09953 0.00008 0.00027 -0.00010 0.00017 2.09970 R17 2.69583 0.00030 0.00067 0.00022 0.00089 2.69672 R18 2.10139 0.00005 0.00014 -0.00018 -0.00003 2.10136 R19 3.19099 -0.00021 -0.00142 -0.00028 -0.00170 3.18929 R20 2.76620 0.00000 0.00052 -0.00008 0.00044 2.76664 A1 2.09272 0.00000 -0.00007 0.00002 -0.00005 2.09268 A2 2.09553 0.00000 -0.00009 0.00006 -0.00003 2.09550 A3 2.09492 0.00000 0.00016 -0.00008 0.00008 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00034 0.00007 -0.00028 2.08650 A6 2.08809 0.00000 0.00002 -0.00007 -0.00006 2.08803 A7 2.08096 0.00000 -0.00028 -0.00017 -0.00046 2.08050 A8 2.05925 -0.00009 -0.00207 0.00004 -0.00205 2.05720 A9 2.14277 0.00009 0.00239 0.00013 0.00254 2.14531 A10 2.08601 -0.00002 -0.00002 0.00016 0.00015 2.08615 A11 2.15968 0.00012 -0.00005 0.00018 0.00016 2.15983 A12 2.03719 -0.00010 0.00001 -0.00035 -0.00034 2.03685 A13 2.10871 0.00000 0.00025 -0.00004 0.00021 2.10891 A14 2.08880 -0.00001 -0.00006 -0.00009 -0.00015 2.08864 A15 2.08568 0.00000 -0.00019 0.00014 -0.00005 2.08563 A16 2.08964 0.00000 -0.00020 0.00002 -0.00018 2.08947 A17 2.09646 0.00000 0.00024 -0.00007 0.00016 2.09663 A18 2.09708 0.00000 -0.00004 0.00005 0.00001 2.09709 A19 1.91269 0.00003 0.00097 -0.00012 0.00086 1.91355 A20 1.98149 -0.00005 0.00224 0.00032 0.00258 1.98407 A21 1.93830 0.00001 -0.00191 0.00002 -0.00190 1.93640 A22 1.87561 -0.00003 -0.00054 -0.00003 -0.00058 1.87502 A23 1.85263 0.00003 0.00025 0.00025 0.00051 1.85313 A24 1.89768 0.00002 -0.00112 -0.00044 -0.00156 1.89613 A25 1.95130 0.00002 0.00062 -0.00015 0.00047 1.95177 A26 2.00495 -0.00020 -0.00270 -0.00038 -0.00306 2.00188 A27 1.92760 0.00006 0.00149 -0.00023 0.00124 1.92884 A28 1.78365 0.00008 -0.00008 0.00005 -0.00004 1.78361 A29 1.90837 0.00000 -0.00031 0.00039 0.00008 1.90846 A30 1.88111 0.00004 0.00091 0.00040 0.00131 1.88242 A31 2.05623 -0.00002 -0.00015 -0.00037 -0.00049 2.05573 A32 1.69279 0.00006 0.00263 0.00049 0.00313 1.69591 A33 1.88099 -0.00015 -0.00219 -0.00056 -0.00274 1.87825 A34 1.91481 0.00010 0.00141 -0.00017 0.00125 1.91606 D1 -0.00060 0.00001 0.00064 0.00007 0.00071 0.00011 D2 3.13833 0.00000 0.00020 0.00022 0.00042 3.13875 D3 -3.13970 0.00000 0.00021 0.00016 0.00036 -3.13933 D4 -0.00076 -0.00001 -0.00023 0.00030 0.00007 -0.00069 D5 -0.00240 0.00000 0.00116 -0.00025 0.00091 -0.00150 D6 -3.14131 0.00001 0.00100 -0.00005 0.00095 -3.14037 D7 3.13669 0.00001 0.00159 -0.00034 0.00125 3.13794 D8 -0.00222 0.00001 0.00143 -0.00014 0.00129 -0.00093 D9 0.00161 -0.00002 -0.00249 0.00029 -0.00220 -0.00058 D10 -3.11924 -0.00002 -0.00425 0.00068 -0.00356 -3.12280 D11 -3.13732 -0.00001 -0.00205 0.00015 -0.00191 -3.13922 D12 0.02502 -0.00001 -0.00381 0.00054 -0.00327 0.02175 D13 0.00037 0.00000 0.00254 -0.00048 0.00206 0.00243 D14 3.11418 -0.00005 0.00126 -0.00073 0.00054 3.11471 D15 3.12018 0.00001 0.00432 -0.00089 0.00344 3.12361 D16 -0.04920 -0.00004 0.00304 -0.00114 0.00191 -0.04729 D17 1.44644 0.00003 -0.01614 -0.00228 -0.01843 1.42801 D18 -2.73956 -0.00002 -0.01464 -0.00220 -0.01685 -2.75641 D19 -0.59485 -0.00003 -0.01593 -0.00253 -0.01845 -0.61330 D20 -1.67362 0.00003 -0.01792 -0.00187 -0.01981 -1.69343 D21 0.42356 -0.00002 -0.01643 -0.00179 -0.01822 0.40533 D22 2.56827 -0.00003 -0.01771 -0.00212 -0.01983 2.54845 D23 -0.00339 0.00001 -0.00078 0.00031 -0.00047 -0.00387 D24 3.13645 -0.00002 -0.00157 0.00062 -0.00096 3.13550 D25 -3.11912 0.00006 0.00039 0.00053 0.00094 -3.11818 D26 0.02073 0.00003 -0.00040 0.00084 0.00045 0.02118 D27 2.24034 -0.00001 0.00957 0.00304 0.01262 2.25295 D28 0.21811 0.00001 0.01104 0.00335 0.01439 0.23250 D29 -1.91369 0.00005 0.01064 0.00328 0.01392 -1.89977 D30 -0.92832 -0.00006 0.00833 0.00281 0.01114 -0.91718 D31 -2.95055 -0.00004 0.00980 0.00311 0.01291 -2.93764 D32 1.20083 0.00000 0.00941 0.00304 0.01245 1.21328 D33 0.00442 -0.00001 -0.00109 0.00006 -0.00102 0.00339 D34 -3.13986 -0.00002 -0.00092 -0.00014 -0.00106 -3.14092 D35 -3.13543 0.00002 -0.00029 -0.00025 -0.00054 -3.13597 D36 0.00348 0.00001 -0.00013 -0.00045 -0.00058 0.00290 D37 -0.81495 -0.00001 0.01460 0.00208 0.01667 -0.79828 D38 1.16313 0.00009 0.01660 0.00194 0.01854 1.18167 D39 1.30311 -0.00002 0.01689 0.00210 0.01898 1.32209 D40 -3.00199 0.00007 0.01889 0.00196 0.02085 -2.98114 D41 -2.98186 0.00000 0.01634 0.00216 0.01850 -2.96336 D42 -1.00377 0.00010 0.01834 0.00202 0.02036 -0.98341 D43 -0.83374 0.00002 -0.01065 -0.00246 -0.01310 -0.84683 D44 -2.95025 0.00005 -0.00992 -0.00210 -0.01201 -2.96226 D45 1.32301 0.00000 -0.00989 -0.00271 -0.01259 1.31042 D46 1.06681 0.00001 -0.00108 -0.00009 -0.00116 1.06566 D47 -0.88363 0.00012 -0.00021 0.00035 0.00014 -0.88349 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.046650 0.001800 NO RMS Displacement 0.010289 0.001200 NO Predicted change in Energy=-2.011024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884804 -1.021716 0.184323 2 6 0 1.622146 -1.390121 0.644400 3 6 0 0.532174 -0.502654 0.549524 4 6 0 0.729900 0.767827 -0.016742 5 6 0 2.007544 1.128887 -0.480009 6 6 0 3.079856 0.244346 -0.380132 7 1 0 -0.811251 -0.803901 2.183285 8 1 0 3.718163 -1.718120 0.261799 9 1 0 1.476329 -2.377310 1.080004 10 6 0 -0.783432 -0.955245 1.084380 11 6 0 -0.367176 1.782127 -0.198823 12 1 0 2.162257 2.111698 -0.924888 13 1 0 4.064164 0.535470 -0.741668 14 1 0 -0.085338 2.774245 0.214514 15 8 0 -1.571471 1.491586 0.509489 16 16 0 -2.207347 -0.065904 0.374510 17 8 0 -2.304729 -0.440714 -1.037386 18 1 0 -0.622685 1.890752 -1.275598 19 1 0 -0.925940 -2.041629 0.918647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393448 0.000000 3 C 2.436732 1.408772 0.000000 4 C 2.808292 2.426922 1.404946 0.000000 5 C 2.415784 2.785360 2.428699 1.406185 0.000000 6 C 1.399846 2.417864 2.812997 2.434826 1.393643 7 H 4.207626 2.938238 2.136520 3.112169 4.332945 8 H 1.088793 2.155749 3.422085 3.897081 3.403226 9 H 2.150275 1.088832 2.164988 3.413487 3.874177 10 C 3.777629 2.483850 1.490548 2.543938 3.818438 11 C 4.310883 3.838175 2.566920 1.505169 2.478928 12 H 3.401574 3.875193 3.415538 2.163878 1.089849 13 H 2.161753 3.404781 3.901260 3.420063 2.156455 14 H 4.819956 4.521310 3.351361 2.178028 2.751313 15 O 5.126480 4.303676 2.898951 2.469221 3.730952 16 S 5.184568 4.060962 2.779633 3.078247 4.463523 17 O 5.362965 4.376086 3.251176 3.422172 4.622772 18 H 4.787099 4.414724 3.223843 2.162213 2.851580 19 H 4.012633 2.644318 2.151928 3.392610 4.540236 6 7 8 9 10 6 C 0.000000 7 H 4.776049 0.000000 8 H 2.161200 5.004348 0.000000 9 H 3.402408 2.987619 2.475846 0.000000 10 C 4.302187 1.109626 4.639287 2.669983 0.000000 11 C 3.778845 3.543894 5.399435 4.725973 3.051735 12 H 2.150756 5.196461 4.300765 4.963999 4.703232 13 H 1.088266 5.841142 2.491050 4.301124 5.390350 14 H 4.095418 4.148028 5.886442 5.452192 3.892698 15 O 4.897129 2.940882 6.192236 4.958117 2.634101 16 S 5.349790 2.401123 6.152576 4.405654 1.822739 17 O 5.467637 3.568628 6.292447 4.746593 2.661011 18 H 4.149858 4.388688 5.850685 5.307643 3.700681 19 H 4.791546 1.773255 4.701468 2.430970 1.108154 11 12 13 14 15 11 C 0.000000 12 H 2.652135 0.000000 13 H 4.635258 2.476957 0.000000 14 H 1.111116 2.605550 4.810901 0.000000 15 O 1.427041 4.047554 5.851490 1.985148 0.000000 16 S 2.670236 5.052111 6.398387 3.548939 1.687701 17 O 3.065668 5.146011 6.450053 4.102306 2.581525 18 H 1.111993 2.815620 4.907996 1.813763 2.060597 19 H 4.022694 5.494152 5.856554 4.939135 3.614931 16 17 18 19 16 S 0.000000 17 O 1.464042 0.000000 18 H 3.010401 2.884745 0.000000 19 H 2.416935 2.879245 4.513346 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 -2.957954 -0.860069 0.128966 2 6 0 -1.718796 -1.443481 -0.127578 3 6 0 -0.559040 -0.652373 -0.244843 4 6 0 -0.662446 0.741318 -0.100599 5 6 0 -1.917264 1.319837 0.160368 6 6 0 -3.059028 0.528676 0.272970 7 1 0 0.802066 -1.536609 -1.634172 8 1 0 -3.846076 -1.483403 0.219323 9 1 0 -1.646367 -2.524487 -0.235909 10 6 0 0.727780 -1.342457 -0.544192 11 6 0 0.512784 1.678953 -0.172782 12 1 0 -1.999214 2.400177 0.278354 13 1 0 -4.024763 0.988090 0.474514 14 1 0 0.331146 2.515270 -0.881415 15 8 0 1.708156 1.097913 -0.692322 16 16 0 2.201526 -0.386279 -0.058214 17 8 0 2.222925 -0.317862 1.404071 18 1 0 0.743939 2.092245 0.833341 19 1 0 0.769995 -2.333645 -0.050461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481825 0.7370865 0.6158196 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 343.1298076286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000609 -0.000681 -0.000227 Ang= 0.11 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) = -0.780079824297E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.000071433 -0.000059616 0.000044809 2 6 0.000085355 0.000006100 -0.000020362 3 6 -0.000060641 0.000036959 -0.000019588 4 6 -0.000064013 -0.000147265 0.000100381 5 6 0.000097292 0.000021512 -0.000023997 6 6 -0.000023790 0.000070549 -0.000033745 7 1 0.000006425 0.000014511 -0.000015032 8 1 0.000004971 0.000003446 -0.000005281 9 1 -0.000018423 0.000003243 -0.000006268 10 6 0.000103748 -0.000033329 0.000035582 11 6 0.000007621 0.000096573 -0.000086387 12 1 -0.000004516 0.000002159 0.000006577 13 1 0.000003551 -0.000007173 0.000006922 14 1 0.000002895 -0.000012410 0.000017025 15 8 -0.000073238 -0.000103628 -0.000002212 16 16 0.000014875 0.000122637 -0.000070837 17 8 0.000010833 -0.000000628 0.000071658 18 1 -0.000008207 -0.000028169 0.000022311 19 1 -0.000013303 0.000014529 -0.000021555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147265 RMS 0.000051687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107080 RMS 0.000023255 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= -3.66D-06 DEPred=-2.01D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 7.3812D-01 2.2969D-01 Trust test= 1.82D+00 RLast= 7.66D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00293 0.01441 0.01614 0.01745 Eigenvalues --- 0.01972 0.02082 0.02117 0.02121 0.02131 Eigenvalues --- 0.02476 0.04289 0.05184 0.05977 0.06758 Eigenvalues --- 0.07140 0.10251 0.10952 0.11657 0.12079 Eigenvalues --- 0.13700 0.16001 0.16003 0.16014 0.16025 Eigenvalues --- 0.19548 0.21390 0.22001 0.22563 0.22767 Eigenvalues --- 0.23916 0.24690 0.31251 0.32343 0.32787 Eigenvalues --- 0.32806 0.33217 0.34376 0.34870 0.34929 Eigenvalues --- 0.35000 0.35034 0.37485 0.38643 0.41737 Eigenvalues --- 0.43270 0.45170 0.45851 0.46647 0.58129 Eigenvalues --- 0.91814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.00824430D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37312 -0.64787 0.10341 0.36772 -0.19638 Iteration 1 RMS(Cart)= 0.00110223 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 -0.00008 -0.00010 -0.00018 2.63306 R2 2.64533 0.00005 0.00002 0.00014 0.00016 2.64549 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66219 0.00001 0.00016 -0.00006 0.00010 2.66229 R5 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R6 2.65496 -0.00007 -0.00010 -0.00012 -0.00023 2.65474 R7 2.81673 -0.00007 -0.00011 -0.00013 -0.00024 2.81648 R8 2.65730 0.00007 0.00005 0.00020 0.00025 2.65755 R9 2.84436 0.00005 0.00009 0.00009 0.00018 2.84454 R10 2.63360 -0.00004 -0.00007 -0.00004 -0.00012 2.63349 R11 2.05952 0.00000 0.00000 0.00001 0.00000 2.05952 R12 2.05653 0.00000 -0.00002 0.00002 0.00000 2.05652 R13 2.09689 -0.00001 0.00001 -0.00008 -0.00007 2.09682 R14 3.44448 0.00004 0.00023 0.00008 0.00031 3.44479 R15 2.09411 -0.00001 0.00004 -0.00004 0.00000 2.09411 R16 2.09970 0.00000 0.00000 -0.00002 -0.00002 2.09968 R17 2.69672 0.00002 0.00023 -0.00009 0.00014 2.69686 R18 2.10136 -0.00002 -0.00004 -0.00008 -0.00012 2.10124 R19 3.18929 -0.00011 -0.00015 -0.00033 -0.00048 3.18881 R20 2.76664 -0.00007 -0.00002 -0.00004 -0.00006 2.76658 A1 2.09268 0.00001 0.00000 0.00002 0.00002 2.09270 A2 2.09550 0.00001 0.00001 0.00004 0.00005 2.09556 A3 2.09500 -0.00001 -0.00001 -0.00006 -0.00008 2.09493 A4 2.10865 0.00001 0.00003 0.00001 0.00004 2.10870 A5 2.08650 0.00002 -0.00001 0.00013 0.00012 2.08662 A6 2.08803 -0.00002 -0.00003 -0.00014 -0.00017 2.08786 A7 2.08050 0.00000 -0.00008 0.00003 -0.00004 2.08046 A8 2.05720 0.00000 -0.00013 -0.00002 -0.00015 2.05705 A9 2.14531 -0.00001 0.00020 -0.00001 0.00019 2.14550 A10 2.08615 0.00001 0.00004 0.00002 0.00006 2.08622 A11 2.15983 0.00003 0.00016 0.00001 0.00017 2.16001 A12 2.03685 -0.00003 -0.00021 -0.00003 -0.00025 2.03660 A13 2.10891 -0.00002 0.00001 -0.00006 -0.00005 2.10886 A14 2.08864 0.00000 -0.00004 0.00002 -0.00003 2.08862 A15 2.08563 0.00001 0.00003 0.00005 0.00008 2.08571 A16 2.08947 -0.00001 -0.00001 -0.00002 -0.00003 2.08943 A17 2.09663 -0.00001 0.00000 -0.00006 -0.00006 2.09656 A18 2.09709 0.00001 0.00001 0.00008 0.00010 2.09719 A19 1.91355 0.00000 0.00013 -0.00010 0.00002 1.91357 A20 1.98407 0.00000 0.00013 0.00004 0.00017 1.98424 A21 1.93640 0.00001 -0.00010 0.00002 -0.00008 1.93632 A22 1.87502 0.00000 -0.00013 0.00012 0.00000 1.87502 A23 1.85313 0.00001 0.00020 0.00010 0.00030 1.85344 A24 1.89613 -0.00001 -0.00022 -0.00018 -0.00040 1.89573 A25 1.95177 0.00000 -0.00006 0.00011 0.00005 1.95182 A26 2.00188 -0.00002 -0.00035 0.00001 -0.00033 2.00155 A27 1.92884 0.00000 0.00008 -0.00004 0.00004 1.92888 A28 1.78361 0.00001 -0.00001 -0.00004 -0.00006 1.78355 A29 1.90846 0.00002 0.00021 0.00017 0.00038 1.90884 A30 1.88242 0.00000 0.00016 -0.00021 -0.00006 1.88237 A31 2.05573 -0.00001 -0.00004 0.00008 0.00003 2.05577 A32 1.69591 0.00002 0.00043 0.00011 0.00055 1.69646 A33 1.87825 -0.00003 -0.00039 -0.00008 -0.00046 1.87779 A34 1.91606 0.00001 0.00013 0.00010 0.00023 1.91629 D1 0.00011 0.00000 0.00017 -0.00003 0.00014 0.00025 D2 3.13875 0.00000 0.00008 -0.00003 0.00005 3.13880 D3 -3.13933 0.00000 0.00013 -0.00005 0.00008 -3.13925 D4 -0.00069 0.00000 0.00005 -0.00005 0.00000 -0.00069 D5 -0.00150 0.00000 -0.00006 -0.00008 -0.00013 -0.00163 D6 -3.14037 0.00000 0.00001 -0.00019 -0.00018 -3.14055 D7 3.13794 0.00000 -0.00002 -0.00005 -0.00007 3.13787 D8 -0.00093 0.00000 0.00004 -0.00017 -0.00012 -0.00105 D9 -0.00058 0.00001 -0.00007 0.00015 0.00008 -0.00050 D10 -3.12280 0.00001 -0.00006 0.00031 0.00024 -3.12255 D11 -3.13922 0.00001 0.00002 0.00015 0.00017 -3.13906 D12 0.02175 0.00001 0.00002 0.00031 0.00033 0.02208 D13 0.00243 -0.00001 -0.00014 -0.00017 -0.00031 0.00212 D14 3.11471 -0.00002 -0.00061 -0.00009 -0.00070 3.11401 D15 3.12361 -0.00001 -0.00015 -0.00034 -0.00049 3.12312 D16 -0.04729 -0.00002 -0.00062 -0.00026 -0.00088 -0.04816 D17 1.42801 0.00000 -0.00117 -0.00029 -0.00146 1.42655 D18 -2.75641 0.00000 -0.00116 -0.00018 -0.00134 -2.75775 D19 -0.61330 -0.00002 -0.00143 -0.00037 -0.00180 -0.61510 D20 -1.69343 0.00000 -0.00116 -0.00013 -0.00129 -1.69472 D21 0.40533 0.00000 -0.00115 -0.00002 -0.00116 0.40417 D22 2.54845 -0.00001 -0.00142 -0.00021 -0.00163 2.54682 D23 -0.00387 0.00001 0.00025 0.00007 0.00032 -0.00354 D24 3.13550 0.00000 0.00010 0.00021 0.00031 3.13581 D25 -3.11818 0.00001 0.00069 0.00000 0.00068 -3.11750 D26 0.02118 0.00001 0.00054 0.00013 0.00067 0.02185 D27 2.25295 0.00000 0.00144 0.00025 0.00169 2.25464 D28 0.23250 0.00000 0.00174 0.00021 0.00195 0.23445 D29 -1.89977 0.00002 0.00172 0.00052 0.00224 -1.89753 D30 -0.91718 -0.00001 0.00099 0.00032 0.00131 -0.91587 D31 -2.93764 -0.00001 0.00128 0.00029 0.00157 -2.93607 D32 1.21328 0.00001 0.00127 0.00059 0.00186 1.21514 D33 0.00339 0.00000 -0.00015 0.00005 -0.00010 0.00329 D34 -3.14092 0.00000 -0.00022 0.00017 -0.00005 -3.14097 D35 -3.13597 0.00000 -0.00001 -0.00008 -0.00009 -3.13607 D36 0.00290 0.00000 -0.00007 0.00003 -0.00004 0.00285 D37 -0.79828 -0.00001 0.00143 0.00019 0.00163 -0.79665 D38 1.18167 0.00001 0.00164 0.00033 0.00197 1.18364 D39 1.32209 -0.00001 0.00158 0.00018 0.00177 1.32386 D40 -2.98114 0.00000 0.00179 0.00031 0.00210 -2.97904 D41 -2.96336 -0.00001 0.00164 0.00027 0.00192 -2.96144 D42 -0.98341 0.00001 0.00185 0.00041 0.00225 -0.98115 D43 -0.84683 0.00001 -0.00104 0.00004 -0.00101 -0.84784 D44 -2.96226 0.00002 -0.00077 -0.00008 -0.00085 -2.96311 D45 1.31042 -0.00001 -0.00106 -0.00017 -0.00123 1.30918 D46 1.06566 -0.00001 -0.00034 -0.00024 -0.00059 1.06507 D47 -0.88349 0.00001 -0.00015 -0.00023 -0.00038 -0.88386 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004304 0.001800 NO RMS Displacement 0.001102 0.001200 YES Predicted change in Energy=-1.338610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884880 -1.021661 0.184510 2 6 0 1.622217 -1.390127 0.644236 3 6 0 0.532184 -0.502656 0.549319 4 6 0 0.729982 0.767782 -0.016723 5 6 0 2.007870 1.129145 -0.479480 6 6 0 3.080124 0.244635 -0.379565 7 1 0 -0.810498 -0.805548 2.183229 8 1 0 3.718247 -1.718069 0.261936 9 1 0 1.476167 -2.377394 1.079579 10 6 0 -0.783225 -0.955434 1.084147 11 6 0 -0.367131 1.782009 -0.199764 12 1 0 2.162623 2.112141 -0.923939 13 1 0 4.064573 0.535806 -0.740672 14 1 0 -0.085141 2.774627 0.212237 15 8 0 -1.570996 1.492215 0.509732 16 16 0 -2.207479 -0.064864 0.376078 17 8 0 -2.306804 -0.440418 -1.035453 18 1 0 -0.623348 1.888921 -1.276474 19 1 0 -0.926279 -2.041485 0.916696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436726 1.408824 0.000000 4 C 2.808236 2.426833 1.404827 0.000000 5 C 2.415781 2.785354 2.428755 1.406317 0.000000 6 C 1.399931 2.417872 2.813053 2.434852 1.393582 7 H 4.206828 2.937403 2.136399 3.112592 4.333158 8 H 1.088797 2.155699 3.422107 3.897029 3.403192 9 H 2.150263 1.088830 2.164930 3.413327 3.874170 10 C 3.777397 2.483672 1.490419 2.543852 3.818457 11 C 4.310894 3.838266 2.567019 1.505263 2.478932 12 H 3.401621 3.875189 3.415550 2.163979 1.089849 13 H 2.161792 3.404746 3.901315 3.420149 2.156456 14 H 4.820124 4.521821 3.351910 2.178136 2.750777 15 O 5.126419 4.303788 2.899041 2.469100 3.730770 16 S 5.185005 4.061379 2.779825 3.078355 4.463945 17 O 5.364675 4.377272 3.251957 3.423394 4.624829 18 H 4.786818 4.414051 3.223107 2.162274 2.852326 19 H 4.012614 2.644491 2.151761 3.392116 4.539982 6 7 8 9 10 6 C 0.000000 7 H 4.775745 0.000000 8 H 2.161234 5.003358 0.000000 9 H 3.402472 2.986232 2.475918 0.000000 10 C 4.302102 1.109590 4.639061 2.669614 0.000000 11 C 3.778811 3.545516 5.399447 4.726003 3.052075 12 H 2.150750 5.196812 4.300787 4.963993 4.703238 13 H 1.088265 5.840784 2.491008 4.301151 5.390261 14 H 4.095118 4.150736 5.886641 5.452824 3.893701 15 O 4.896960 2.942560 6.192206 4.958205 2.634677 16 S 5.350283 2.401242 6.153076 4.405900 1.822904 17 O 5.469779 3.568216 6.294192 4.747221 2.660684 18 H 4.150160 4.389161 5.850345 5.306637 3.699791 19 H 4.791440 1.773429 4.701587 2.431278 1.108156 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635257 2.477061 0.000000 14 H 1.111104 2.604271 4.810456 0.000000 15 O 1.427115 4.047176 5.851314 1.985158 0.000000 16 S 2.670097 5.052444 6.398951 3.548785 1.687444 17 O 3.065924 5.148181 6.452469 4.102321 2.581488 18 H 1.111927 2.817045 4.908626 1.813947 2.060569 19 H 4.022218 5.493802 5.856441 4.939505 3.615012 16 17 18 19 16 S 0.000000 17 O 1.464010 0.000000 18 H 3.009598 2.884084 0.000000 19 H 2.416769 2.877525 4.511081 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 -2.958156 -0.860196 0.128885 2 6 0 -1.718972 -1.443557 -0.127136 3 6 0 -0.559145 -0.652433 -0.244227 4 6 0 -0.662646 0.741156 -0.100225 5 6 0 -1.917701 1.319823 0.159981 6 6 0 -3.059414 0.528672 0.272408 7 1 0 0.801264 -1.538240 -1.633051 8 1 0 -3.846295 -1.483521 0.219189 9 1 0 -1.646306 -2.524576 -0.235153 10 6 0 0.727502 -1.342671 -0.543326 11 6 0 0.512589 1.679017 -0.171338 12 1 0 -1.999683 2.400214 0.277479 13 1 0 -4.025300 0.988009 0.473390 14 1 0 0.330889 2.516215 -0.878896 15 8 0 1.707705 1.098353 -0.692091 16 16 0 2.201681 -0.385884 -0.059243 17 8 0 2.224774 -0.318402 1.403029 18 1 0 0.744171 2.090631 0.835303 19 1 0 0.770180 -2.333049 -0.048007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487210 0.7369583 0.6156493 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 343.1239892928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000068 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082169379E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 -0.000028116 -0.000029833 0.000024757 2 6 0.000066819 -0.000015627 -0.000011219 3 6 -0.000011101 0.000048161 -0.000021490 4 6 -0.000020257 -0.000021385 0.000011089 5 6 0.000039814 -0.000005347 -0.000003521 6 6 -0.000026162 0.000046468 -0.000014834 7 1 0.000002683 0.000003613 -0.000004752 8 1 0.000004808 0.000003911 -0.000005718 9 1 -0.000007729 -0.000003220 -0.000002181 10 6 -0.000004379 -0.000009124 0.000022094 11 6 0.000015431 0.000019713 -0.000002512 12 1 -0.000007285 -0.000004067 0.000005270 13 1 0.000001303 -0.000006256 0.000005544 14 1 0.000002610 -0.000012540 -0.000001152 15 8 -0.000025170 -0.000051450 -0.000007796 16 16 -0.000000070 0.000040384 -0.000013717 17 8 0.000003308 0.000005306 0.000021976 18 1 0.000004629 -0.000010056 0.000000392 19 1 -0.000011134 0.000001349 -0.000002230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066819 RMS 0.000020260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046117 RMS 0.000010371 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= -2.35D-07 DEPred=-1.34D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.98D-03 DXMaxT set to 4.39D-01 ITU= 0 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00282 0.01089 0.01612 0.01742 Eigenvalues --- 0.01983 0.02074 0.02118 0.02121 0.02132 Eigenvalues --- 0.02485 0.04328 0.05338 0.05991 0.06550 Eigenvalues --- 0.07006 0.10082 0.10903 0.11479 0.12060 Eigenvalues --- 0.12553 0.15822 0.16002 0.16003 0.16053 Eigenvalues --- 0.19636 0.21411 0.21993 0.22166 0.22613 Eigenvalues --- 0.23219 0.24588 0.29478 0.32232 0.32766 Eigenvalues --- 0.32933 0.33207 0.34276 0.34886 0.34934 Eigenvalues --- 0.35003 0.35047 0.37898 0.38444 0.42186 Eigenvalues --- 0.43096 0.44888 0.46146 0.46440 0.58469 Eigenvalues --- 0.90773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.21716426D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43850 -0.42396 -0.10795 0.12419 -0.03077 Iteration 1 RMS(Cart)= 0.00040477 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00002 -0.00010 -0.00002 -0.00012 2.63294 R2 2.64549 0.00002 0.00006 0.00005 0.00010 2.64559 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00004 0.00001 0.00015 0.00016 2.66245 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65474 -0.00002 -0.00010 -0.00002 -0.00013 2.65461 R7 2.81648 0.00003 -0.00008 0.00011 0.00002 2.81651 R8 2.65755 0.00001 0.00008 0.00000 0.00009 2.65764 R9 2.84454 -0.00001 0.00005 -0.00005 -0.00001 2.84453 R10 2.63349 -0.00003 -0.00008 -0.00004 -0.00012 2.63337 R11 2.05952 -0.00001 -0.00001 -0.00002 -0.00003 2.05949 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09682 0.00000 -0.00003 -0.00001 -0.00004 2.09678 R14 3.44479 0.00001 0.00012 0.00003 0.00015 3.44494 R15 2.09411 0.00000 -0.00001 0.00000 -0.00001 2.09410 R16 2.09968 -0.00001 -0.00002 -0.00003 -0.00005 2.09964 R17 2.69686 0.00001 0.00003 0.00006 0.00010 2.69695 R18 2.10124 0.00000 -0.00007 0.00004 -0.00003 2.10121 R19 3.18881 -0.00005 -0.00017 -0.00011 -0.00027 3.18853 R20 2.76658 -0.00002 -0.00004 0.00000 -0.00005 2.76653 A1 2.09270 0.00000 0.00002 -0.00001 0.00000 2.09270 A2 2.09556 0.00001 0.00002 0.00006 0.00009 2.09564 A3 2.09493 -0.00001 -0.00004 -0.00005 -0.00009 2.09484 A4 2.10870 0.00000 0.00001 -0.00001 -0.00001 2.10869 A5 2.08662 0.00001 0.00007 0.00003 0.00010 2.08672 A6 2.08786 0.00000 -0.00008 -0.00001 -0.00009 2.08777 A7 2.08046 -0.00001 -0.00001 -0.00002 -0.00003 2.08043 A8 2.05705 0.00001 0.00001 0.00002 0.00003 2.05708 A9 2.14550 -0.00001 0.00000 0.00000 0.00000 2.14550 A10 2.08622 0.00001 0.00003 0.00001 0.00005 2.08626 A11 2.16001 0.00000 0.00008 0.00001 0.00008 2.16009 A12 2.03660 -0.00001 -0.00011 -0.00002 -0.00013 2.03647 A13 2.10886 0.00000 -0.00003 0.00001 -0.00002 2.10883 A14 2.08862 -0.00001 -0.00001 -0.00006 -0.00006 2.08855 A15 2.08571 0.00001 0.00004 0.00005 0.00009 2.08580 A16 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A17 2.09656 -0.00001 -0.00003 -0.00006 -0.00010 2.09647 A18 2.09719 0.00001 0.00004 0.00004 0.00008 2.09727 A19 1.91357 -0.00001 -0.00003 -0.00001 -0.00004 1.91353 A20 1.98424 0.00000 0.00000 0.00002 0.00002 1.98426 A21 1.93632 0.00001 0.00004 0.00006 0.00010 1.93642 A22 1.87502 0.00000 0.00002 -0.00002 0.00000 1.87502 A23 1.85344 0.00000 0.00012 0.00000 0.00012 1.85355 A24 1.89573 -0.00001 -0.00014 -0.00005 -0.00020 1.89553 A25 1.95182 -0.00001 -0.00001 -0.00004 -0.00005 1.95177 A26 2.00155 0.00000 -0.00003 0.00000 -0.00003 2.00152 A27 1.92888 -0.00001 -0.00005 -0.00004 -0.00009 1.92879 A28 1.78355 0.00000 0.00000 0.00000 0.00000 1.78355 A29 1.90884 0.00001 0.00018 0.00000 0.00018 1.90902 A30 1.88237 0.00000 -0.00007 0.00008 0.00000 1.88237 A31 2.05577 0.00001 0.00004 0.00014 0.00018 2.05595 A32 1.69646 0.00000 0.00015 0.00001 0.00016 1.69663 A33 1.87779 -0.00001 -0.00012 -0.00003 -0.00015 1.87763 A34 1.91629 0.00000 0.00004 0.00005 0.00009 1.91638 D1 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 D2 3.13880 0.00000 0.00002 -0.00003 -0.00001 3.13879 D3 -3.13925 0.00000 0.00000 0.00005 0.00004 -3.13921 D4 -0.00069 0.00000 0.00000 0.00001 0.00001 -0.00068 D5 -0.00163 0.00000 -0.00011 -0.00005 -0.00015 -0.00178 D6 -3.14055 0.00000 -0.00012 -0.00002 -0.00014 -3.14069 D7 3.13787 0.00000 -0.00009 -0.00008 -0.00017 3.13770 D8 -0.00105 0.00000 -0.00010 -0.00006 -0.00016 -0.00121 D9 -0.00050 0.00000 0.00015 0.00008 0.00023 -0.00027 D10 -3.12255 0.00001 0.00026 0.00015 0.00041 -3.12214 D11 -3.13906 0.00000 0.00014 0.00012 0.00026 -3.13879 D12 0.02208 0.00001 0.00025 0.00019 0.00044 0.02252 D13 0.00212 -0.00001 -0.00021 -0.00014 -0.00035 0.00176 D14 3.11401 -0.00001 -0.00034 -0.00018 -0.00052 3.11350 D15 3.12312 -0.00001 -0.00032 -0.00021 -0.00054 3.12258 D16 -0.04816 -0.00001 -0.00045 -0.00025 -0.00070 -0.04887 D17 1.42655 0.00000 -0.00006 0.00005 0.00000 1.42655 D18 -2.75775 0.00000 -0.00005 0.00003 -0.00002 -2.75776 D19 -0.61510 -0.00001 -0.00021 0.00003 -0.00018 -0.61528 D20 -1.69472 0.00000 0.00005 0.00013 0.00018 -1.69453 D21 0.40417 0.00000 0.00006 0.00011 0.00017 0.40434 D22 2.54682 0.00000 -0.00010 0.00010 0.00001 2.54683 D23 -0.00354 0.00000 0.00012 0.00011 0.00023 -0.00332 D24 3.13581 0.00000 0.00021 -0.00003 0.00018 3.13599 D25 -3.11750 0.00000 0.00023 0.00014 0.00037 -3.11713 D26 0.02185 0.00000 0.00032 0.00001 0.00033 0.02218 D27 2.25464 0.00000 0.00036 0.00009 0.00045 2.25509 D28 0.23445 0.00000 0.00039 0.00011 0.00050 0.23495 D29 -1.89753 0.00000 0.00055 0.00004 0.00059 -1.89695 D30 -0.91587 0.00000 0.00024 0.00005 0.00029 -0.91558 D31 -2.93607 0.00000 0.00027 0.00008 0.00035 -2.93572 D32 1.21514 0.00000 0.00043 0.00000 0.00043 1.21557 D33 0.00329 0.00000 0.00004 -0.00002 0.00003 0.00332 D34 -3.14097 0.00000 0.00005 -0.00004 0.00002 -3.14096 D35 -3.13607 0.00000 -0.00005 0.00012 0.00007 -3.13599 D36 0.00285 0.00000 -0.00004 0.00010 0.00006 0.00291 D37 -0.79665 0.00001 0.00021 0.00011 0.00033 -0.79632 D38 1.18364 0.00000 0.00028 0.00016 0.00044 1.18408 D39 1.32386 0.00000 0.00019 0.00010 0.00029 1.32415 D40 -2.97904 0.00000 0.00026 0.00015 0.00041 -2.97863 D41 -2.96144 0.00000 0.00027 0.00006 0.00033 -2.96111 D42 -0.98115 0.00000 0.00034 0.00011 0.00045 -0.98071 D43 -0.84784 0.00000 0.00001 0.00008 0.00008 -0.84776 D44 -2.96311 0.00000 0.00004 0.00012 0.00016 -2.96295 D45 1.30918 -0.00001 -0.00014 0.00009 -0.00005 1.30913 D46 1.06507 -0.00001 -0.00027 -0.00019 -0.00045 1.06462 D47 -0.88386 0.00000 -0.00021 -0.00017 -0.00038 -0.88425 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-4.133035D-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) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -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(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9029 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0665 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8194 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5545 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2016 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8604 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.928 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7594 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6887 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8287 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5023 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1243 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1599 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6396 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6885 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9432 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4307 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1941 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.6172 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8309 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6805 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5167 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.19 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3685 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8516 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7867 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2001 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5892 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.7954 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0142 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8402 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0932 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9401 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7868 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0601 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0288 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.909 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8547 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2651 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1213 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4198 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9418 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7596 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7354 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -158.0072 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2425 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1001 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.1573 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9221 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.203 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6687 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6198 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2519 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 129.1813 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4327 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -108.7206 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -52.4756 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.2242 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 69.6224 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9646 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6833 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1635 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6447 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8175 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8514 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6864 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -169.6782 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) -56.216 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5777 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -169.7736 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 75.0107 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 61.0241 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.6417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884880 -1.021661 0.184510 2 6 0 1.622217 -1.390127 0.644236 3 6 0 0.532184 -0.502656 0.549319 4 6 0 0.729982 0.767782 -0.016723 5 6 0 2.007870 1.129145 -0.479480 6 6 0 3.080124 0.244635 -0.379565 7 1 0 -0.810498 -0.805548 2.183229 8 1 0 3.718247 -1.718069 0.261936 9 1 0 1.476167 -2.377394 1.079579 10 6 0 -0.783225 -0.955434 1.084147 11 6 0 -0.367131 1.782009 -0.199764 12 1 0 2.162623 2.112141 -0.923939 13 1 0 4.064573 0.535806 -0.740672 14 1 0 -0.085141 2.774627 0.212237 15 8 0 -1.570996 1.492215 0.509732 16 16 0 -2.207479 -0.064864 0.376078 17 8 0 -2.306804 -0.440418 -1.035453 18 1 0 -0.623348 1.888921 -1.276474 19 1 0 -0.926279 -2.041485 0.916696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436726 1.408824 0.000000 4 C 2.808236 2.426833 1.404827 0.000000 5 C 2.415781 2.785354 2.428755 1.406317 0.000000 6 C 1.399931 2.417872 2.813053 2.434852 1.393582 7 H 4.206828 2.937403 2.136399 3.112592 4.333158 8 H 1.088797 2.155699 3.422107 3.897029 3.403192 9 H 2.150263 1.088830 2.164930 3.413327 3.874170 10 C 3.777397 2.483672 1.490419 2.543852 3.818457 11 C 4.310894 3.838266 2.567019 1.505263 2.478932 12 H 3.401621 3.875189 3.415550 2.163979 1.089849 13 H 2.161792 3.404746 3.901315 3.420149 2.156456 14 H 4.820124 4.521821 3.351910 2.178136 2.750777 15 O 5.126419 4.303788 2.899041 2.469100 3.730770 16 S 5.185005 4.061379 2.779825 3.078355 4.463945 17 O 5.364675 4.377272 3.251957 3.423394 4.624829 18 H 4.786818 4.414051 3.223107 2.162274 2.852326 19 H 4.012614 2.644491 2.151761 3.392116 4.539982 6 7 8 9 10 6 C 0.000000 7 H 4.775745 0.000000 8 H 2.161234 5.003358 0.000000 9 H 3.402472 2.986232 2.475918 0.000000 10 C 4.302102 1.109590 4.639061 2.669614 0.000000 11 C 3.778811 3.545516 5.399447 4.726003 3.052075 12 H 2.150750 5.196812 4.300787 4.963993 4.703238 13 H 1.088265 5.840784 2.491008 4.301151 5.390261 14 H 4.095118 4.150736 5.886641 5.452824 3.893701 15 O 4.896960 2.942560 6.192206 4.958205 2.634677 16 S 5.350283 2.401242 6.153076 4.405900 1.822904 17 O 5.469779 3.568216 6.294192 4.747221 2.660684 18 H 4.150160 4.389161 5.850345 5.306637 3.699791 19 H 4.791440 1.773429 4.701587 2.431278 1.108156 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635257 2.477061 0.000000 14 H 1.111104 2.604271 4.810456 0.000000 15 O 1.427115 4.047176 5.851314 1.985158 0.000000 16 S 2.670097 5.052444 6.398951 3.548785 1.687444 17 O 3.065924 5.148181 6.452469 4.102321 2.581488 18 H 1.111927 2.817045 4.908626 1.813947 2.060569 19 H 4.022218 5.493802 5.856441 4.939505 3.615012 16 17 18 19 16 S 0.000000 17 O 1.464010 0.000000 18 H 3.009598 2.884084 0.000000 19 H 2.416769 2.877525 4.511081 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 -2.958156 -0.860196 0.128885 2 6 0 -1.718972 -1.443557 -0.127136 3 6 0 -0.559145 -0.652433 -0.244227 4 6 0 -0.662646 0.741156 -0.100225 5 6 0 -1.917701 1.319823 0.159981 6 6 0 -3.059414 0.528672 0.272408 7 1 0 0.801264 -1.538240 -1.633051 8 1 0 -3.846295 -1.483521 0.219189 9 1 0 -1.646306 -2.524576 -0.235153 10 6 0 0.727502 -1.342671 -0.543326 11 6 0 0.512589 1.679017 -0.171338 12 1 0 -1.999683 2.400214 0.277479 13 1 0 -4.025300 0.988009 0.473390 14 1 0 0.330889 2.516215 -0.878896 15 8 0 1.707705 1.098353 -0.692091 16 16 0 2.201681 -0.385884 -0.059243 17 8 0 2.224774 -0.318402 1.403029 18 1 0 0.744171 2.090631 0.835303 19 1 0 0.770180 -2.333049 -0.048007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487210 0.7369583 0.6156493 ********************************************************************** 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 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32916 -0.16873 -0.08313 0.39496 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02484 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01216 4 1PZ -0.00192 -0.01119 0.00359 -0.01931 -0.00331 5 2 C 1S 0.05640 0.33993 -0.14654 0.22387 0.23066 6 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14619 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02597 0.02453 9 3 C 1S 0.15954 0.36008 -0.04326 0.37756 -0.14109 10 1PX 0.05298 -0.10719 0.06752 0.08013 -0.09554 11 1PY 0.01736 0.05701 0.05008 -0.14392 -0.13098 12 1PZ 0.00122 0.01813 -0.01157 -0.03328 0.00313 13 4 C 1S 0.13480 0.37694 0.08390 -0.08713 -0.40046 14 1PX 0.04686 -0.08876 0.12518 0.08308 -0.03689 15 1PY -0.02769 -0.06023 0.06364 -0.18453 -0.07271 16 1PZ -0.00421 0.00775 -0.01766 -0.03347 -0.00507 17 5 C 1S 0.04280 0.35049 -0.06845 -0.31485 -0.17530 18 1PX 0.02222 0.02264 0.05804 0.03072 -0.18250 19 1PY -0.01753 -0.12442 0.04705 0.02038 -0.03975 20 1PZ -0.00426 -0.01582 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33001 -0.15136 -0.27944 0.21814 22 1PX 0.01520 0.11702 -0.02937 -0.05482 -0.04730 23 1PY -0.00478 -0.05082 0.03495 -0.03725 -0.14182 24 1PZ -0.00273 -0.02397 0.00791 0.00547 -0.00563 25 7 H 1S 0.07418 0.03835 0.00244 0.19830 -0.03803 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03074 0.16653 27 9 H 1S 0.01987 0.09969 -0.04913 0.11593 0.09274 28 10 C 1S 0.22078 0.08681 -0.01497 0.45342 -0.10451 29 1PX 0.04333 -0.08734 -0.00319 -0.09112 0.03329 30 1PY 0.07361 0.02218 0.02649 0.01804 -0.02467 31 1PZ 0.04483 -0.00092 -0.02279 0.00232 -0.01043 32 11 C 1S 0.15981 0.14886 0.36714 -0.17337 -0.25608 33 1PX 0.05353 -0.05721 0.13873 0.00994 0.20527 34 1PY -0.07905 -0.04146 -0.08330 -0.02402 -0.00152 35 1PZ -0.00713 -0.00310 -0.06323 -0.00164 -0.04568 36 12 H 1S 0.01293 0.10545 -0.00932 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08982 38 14 H 1S 0.04353 0.05947 0.13822 -0.08628 -0.11709 39 15 O 1S 0.31763 0.03102 0.63197 -0.07077 0.41986 40 1PX -0.04868 -0.05268 -0.17329 0.04223 0.06525 41 1PY -0.10235 0.02504 0.02521 -0.06977 -0.07054 42 1PZ 0.11091 -0.00212 0.09460 -0.03231 0.02651 43 16 S 1S 0.57488 -0.13889 -0.09916 0.05086 0.06382 44 1PX -0.13589 -0.02080 -0.06344 -0.10844 0.00649 45 1PY 0.07377 -0.00682 0.12797 -0.07544 0.11854 46 1PZ 0.20559 -0.10463 -0.20839 -0.14426 -0.06386 47 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 48 1D+1 0.01468 -0.00180 0.00191 0.00674 0.00254 49 1D-1 -0.00293 0.00010 -0.01009 -0.00019 -0.01586 50 1D+2 -0.00665 0.00362 -0.00977 0.00605 -0.01815 51 1D-2 -0.00048 -0.00047 -0.01508 0.01484 -0.01171 52 17 O 1S 0.47692 -0.21009 -0.35813 -0.24804 -0.06452 53 1PX -0.03145 -0.00185 -0.00818 -0.01974 0.00555 54 1PY -0.00275 0.00498 0.03227 -0.01373 0.02037 55 1PZ -0.27575 0.09664 0.13302 0.05798 0.00456 56 18 H 1S 0.06371 0.05318 0.13148 -0.08097 -0.11101 57 19 H 1S 0.08060 0.03208 -0.02510 0.19627 -0.03721 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15409 0.27751 0.24148 -0.07825 0.20995 2 1PX 0.10784 -0.12863 -0.00815 0.17036 -0.08506 3 1PY -0.17455 0.04807 -0.11571 -0.22937 -0.11944 4 1PZ -0.03360 0.02526 -0.00836 -0.04840 -0.00198 5 2 C 1S 0.35181 -0.09063 -0.01114 0.33025 -0.15381 6 1PX -0.04390 -0.14611 -0.23185 -0.05528 -0.21924 7 1PY 0.00384 -0.06533 0.01938 -0.17906 -0.00439 8 1PZ 0.00775 0.01800 0.04310 -0.00653 0.02358 9 3 C 1S 0.09533 -0.20254 -0.15158 -0.24702 -0.13559 10 1PX -0.15679 0.17946 -0.01735 -0.10861 0.12455 11 1PY -0.02402 -0.10228 0.20921 -0.26026 0.11073 12 1PZ 0.02592 -0.03977 0.03572 -0.00276 -0.04638 13 4 C 1S 0.03937 -0.16124 0.23354 -0.15100 0.17307 14 1PX 0.12418 0.18615 0.04460 -0.16047 -0.14670 15 1PY -0.01206 0.16721 0.06152 0.30387 0.07640 16 1PZ -0.02033 -0.01277 0.01565 0.05692 -0.00944 17 5 C 1S -0.30929 -0.14324 -0.11102 0.32576 0.10958 18 1PX 0.13417 -0.09435 0.22512 0.03825 0.24274 19 1PY 0.01746 0.04457 -0.01655 0.17713 0.00783 20 1PZ -0.01982 0.02019 -0.03312 0.01076 -0.05333 21 6 C 1S -0.30404 0.20392 -0.19999 -0.18955 -0.19937 22 1PX -0.04540 -0.12798 -0.01359 0.14634 0.07439 23 1PY -0.14218 -0.12146 -0.18579 0.18242 -0.14809 24 1PZ -0.00552 0.00975 -0.01328 -0.00668 -0.03114 25 7 H 1S -0.13195 0.16033 -0.07210 0.05887 0.19162 26 8 H 1S 0.07436 0.17060 0.14999 -0.04162 0.18232 27 9 H 1S 0.15438 -0.00733 -0.02918 0.25347 -0.07620 28 10 C 1S -0.26764 0.31425 -0.13775 0.06768 0.23355 29 1PX -0.10372 0.08408 0.19904 0.10284 0.03269 30 1PY -0.01931 -0.06455 0.11165 -0.13230 -0.14143 31 1PZ 0.02038 -0.02005 0.01183 -0.01811 -0.11074 32 11 C 1S 0.26714 0.36165 0.00274 0.05395 -0.19460 33 1PX 0.02463 -0.00775 -0.20661 -0.02027 -0.03700 34 1PY 0.02919 0.09684 -0.06650 0.12563 -0.10103 35 1PZ -0.01281 0.00909 0.09358 0.02364 -0.12222 36 12 H 1S -0.13636 -0.03101 -0.07234 0.25042 0.03921 37 13 H 1S -0.14872 0.12888 -0.12966 -0.11675 -0.17515 38 14 H 1S 0.12790 0.19481 -0.03876 0.07553 -0.08694 39 15 O 1S -0.05571 -0.26179 -0.17251 0.02040 0.22707 40 1PX -0.13407 -0.17676 0.12971 0.05775 0.00498 41 1PY 0.18879 0.14537 -0.27954 -0.01300 0.07394 42 1PZ 0.02173 0.01932 0.03769 0.00465 -0.16491 43 16 S 1S -0.23118 0.01715 0.36662 0.12662 -0.27004 44 1PX 0.10937 -0.07919 -0.05866 0.00424 -0.01587 45 1PY 0.01013 -0.18422 0.05595 -0.02317 -0.07834 46 1PZ 0.17820 -0.00177 -0.13375 -0.03989 -0.01464 47 1D 0 0.03622 -0.00860 -0.02630 -0.00559 0.00675 48 1D+1 -0.01158 0.00263 0.00682 0.00200 0.00783 49 1D-1 0.01086 0.02525 -0.01422 -0.00082 -0.00016 50 1D+2 0.00789 0.02105 -0.01238 -0.00873 0.00271 51 1D-2 -0.01018 0.02356 -0.00515 0.00659 0.01474 52 17 O 1S 0.29072 -0.06045 -0.34085 -0.09744 0.30251 53 1PX 0.02055 -0.02327 -0.01832 0.00440 0.00850 54 1PY 0.00571 -0.03951 0.01436 -0.01010 -0.03445 55 1PZ -0.00462 0.00242 -0.09486 -0.03718 0.17972 56 18 H 1S 0.11729 0.17861 0.01140 0.06193 -0.18258 57 19 H 1S -0.10372 0.16854 -0.11294 0.09997 0.15517 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 1 1 C 1S -0.03272 0.00296 0.07408 -0.14151 -0.09303 2 1PX 0.24329 0.02479 0.11897 0.30337 -0.07632 3 1PY 0.12542 0.26022 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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 1D-2 0.03925 52 17 O 1S 0.00000 1.88526 53 1PX 0.00000 0.00000 1.77378 54 1PY 0.00000 0.00000 0.00000 1.70568 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 0.85290 57 19 H 1S 0.00000 0.80711 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 1.10918 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03696 9 3 C 1S 1.07824 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96117 13 4 C 1S 1.10260 14 1PX 0.97857 15 1PY 0.98096 16 1PZ 1.03065 17 5 C 1S 1.10519 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99290 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 1.11263 30 1PY 1.16918 31 1PZ 1.19148 32 11 C 1S 1.09745 33 1PX 0.82946 34 1PY 0.99117 35 1PZ 1.10137 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84477 39 15 O 1S 1.86816 40 1PX 1.47884 41 1PY 1.52054 42 1PZ 1.70472 43 16 S 1S 1.83092 44 1PX 1.04367 45 1PY 0.76794 46 1PZ 0.78719 47 1D 0 0.08238 48 1D+1 0.10891 49 1D-1 0.10137 50 1D+2 0.02246 51 1D-2 0.03925 52 17 O 1S 1.88526 53 1PX 1.77378 54 1PY 1.70568 55 1PZ 1.32685 56 18 H 1S 0.85290 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201268 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142160 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.854404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019456 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.844771 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572256 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784101 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691570 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852900 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807108 Mulliken charges: 1 1 C -0.119034 2 C -0.201268 3 C 0.103059 4 C -0.092781 5 C -0.142160 6 C -0.158011 7 H 0.194850 8 H 0.145596 9 H 0.152067 10 C -0.606981 11 C -0.019456 12 H 0.147643 13 H 0.149182 14 H 0.155229 15 O -0.572256 16 S 1.215899 17 O -0.691570 18 H 0.147100 19 H 0.192892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049202 3 C 0.103059 4 C -0.092781 5 C 0.005482 6 C -0.008829 10 C -0.219239 11 C 0.282873 15 O -0.572256 16 S 1.215899 17 O -0.691570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4415 Y= -0.9257 Z= -2.6657 Tot= 3.1687 N-N= 3.431239892928D+02 E-N=-6.145789326764D+02 KE=-3.440776161997D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164588 -0.938731 2 O -1.103572 -1.088992 3 O -1.065820 -0.917326 4 O -1.003197 -0.996265 5 O -0.980779 -0.942763 6 O -0.920398 -0.884437 7 O -0.861073 -0.837730 8 O -0.810160 -0.726952 9 O -0.785168 -0.775381 10 O -0.706035 -0.673631 11 O -0.649436 -0.581847 12 O -0.616398 -0.549612 13 O -0.590188 -0.545528 14 O -0.587721 -0.554570 15 O -0.572360 -0.572025 16 O -0.545473 -0.494899 17 O -0.535338 -0.463319 18 O -0.526530 -0.505357 19 O -0.515152 -0.451747 20 O -0.487801 -0.437030 21 O -0.474587 -0.430469 22 O -0.468028 -0.415042 23 O -0.450899 -0.407577 24 O -0.445703 -0.378388 25 O -0.409659 -0.292063 26 O -0.396664 -0.290039 27 O -0.359014 -0.392925 28 O -0.348011 -0.387036 29 O -0.328896 -0.272200 30 V 0.004052 -0.286038 31 V 0.005498 -0.279945 32 V 0.010264 -0.112234 33 V 0.026750 -0.144389 34 V 0.049455 -0.127080 35 V 0.090081 -0.244029 36 V 0.111623 -0.130450 37 V 0.123303 -0.211531 38 V 0.137217 -0.203380 39 V 0.161653 -0.226202 40 V 0.170558 -0.208466 41 V 0.174440 -0.172414 42 V 0.178262 -0.223374 43 V 0.180077 -0.225981 44 V 0.185536 -0.201726 45 V 0.192958 -0.249407 46 V 0.200423 -0.249358 47 V 0.202213 -0.236847 48 V 0.206757 -0.196427 49 V 0.209260 -0.238105 50 V 0.210852 -0.180676 51 V 0.216932 -0.144745 52 V 0.220325 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190809 55 V 0.228730 -0.122990 56 V 0.233969 -0.106301 57 V 0.266746 -0.032241 Total kinetic energy from orbitals=-3.440776161997D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.88488005,-1.0216609376,0.184510 394|C,1.6222168515,-1.3901265939,0.6442356571|C,0.5321836593,-0.502655 7392,0.5493190332|C,0.7299816477,0.7677817349,-0.0167226054|C,2.007869 9331,1.1291452852,-0.4794804336|C,3.0801237742,0.2446348521,-0.3795653 081|H,-0.8104982089,-0.805548291,2.1832287153|H,3.7182466256,-1.718069 3681,0.2619362649|H,1.4761668569,-2.3773939946,1.0795787326|C,-0.78322 46559,-0.955434487,1.0841473883|C,-0.3671309053,1.7820094776,-0.199763 9651|H,2.1626233536,2.1121405617,-0.9239391857|H,4.0645734908,0.535806 1157,-0.7406721334|H,-0.0851406091,2.7746272803,0.2122366971|O,-1.5709 959811,1.4922145866,0.5097321381|S,-2.2074790121,-0.0648639869,0.37607 81427|O,-2.3068041159,-0.4404180138,-1.0354529192|H,-0.6233478881,1.88 89214351,-1.2764742388|H,-0.9262788662,-2.0414849171,0.9166956258||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=7.936e-009|RMSF=2.0 26e-005|Dipole=0.596175,-0.0784036,1.0920825|PG=C01 [X(C8H8O2S1)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 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 16:22:34 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.88488005,-1.0216609376,0.184510394 C,0,1.6222168515,-1.3901265939,0.6442356571 C,0,0.5321836593,-0.5026557392,0.5493190332 C,0,0.7299816477,0.7677817349,-0.0167226054 C,0,2.0078699331,1.1291452852,-0.4794804336 C,0,3.0801237742,0.2446348521,-0.3795653081 H,0,-0.8104982089,-0.805548291,2.1832287153 H,0,3.7182466256,-1.7180693681,0.2619362649 H,0,1.4761668569,-2.3773939946,1.0795787326 C,0,-0.7832246559,-0.955434487,1.0841473883 C,0,-0.3671309053,1.7820094776,-0.1997639651 H,0,2.1626233536,2.1121405617,-0.9239391857 H,0,4.0645734908,0.5358061157,-0.7406721334 H,0,-0.0851406091,2.7746272803,0.2122366971 O,0,-1.5709959811,1.4922145866,0.5097321381 S,0,-2.2074790121,-0.0648639869,0.3760781427 O,0,-2.3068041159,-0.4404180138,-1.0354529192 H,0,-0.6233478881,1.8889214351,-1.2764742388 H,0,-0.9262788662,-2.0414849171,0.9166956258 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) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 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(10,16) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9029 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0665 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0305 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8194 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5545 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6258 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2016 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8604 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.928 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5315 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7594 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6887 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8287 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5023 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1243 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1599 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6396 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6885 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9432 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.4307 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1941 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.6172 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8309 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6805 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5167 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.19 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3685 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.8516 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.7867 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.2001 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5892 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.7954 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0142 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8402 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0397 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0932 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9401 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7868 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0601 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0288 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.909 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8547 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2651 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1213 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4198 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9418 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7596 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7354 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -158.0072 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.2425 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.1001 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 23.1573 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.9221 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.203 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6687 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6198 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2519 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 129.1813 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 13.4327 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) -108.7206 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -52.4756 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -168.2242 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) 69.6224 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9646 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6833 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1635 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -45.6447 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 67.8175 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 75.8514 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -170.6864 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -169.6782 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) -56.216 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -48.5777 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -169.7736 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) 75.0107 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 61.0241 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -50.6417 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 2.884880 -1.021661 0.184510 2 6 0 1.622217 -1.390127 0.644236 3 6 0 0.532184 -0.502656 0.549319 4 6 0 0.729982 0.767782 -0.016723 5 6 0 2.007870 1.129145 -0.479480 6 6 0 3.080124 0.244635 -0.379565 7 1 0 -0.810498 -0.805548 2.183229 8 1 0 3.718247 -1.718069 0.261936 9 1 0 1.476167 -2.377394 1.079579 10 6 0 -0.783225 -0.955434 1.084147 11 6 0 -0.367131 1.782009 -0.199764 12 1 0 2.162623 2.112141 -0.923939 13 1 0 4.064573 0.535806 -0.740672 14 1 0 -0.085141 2.774627 0.212237 15 8 0 -1.570996 1.492215 0.509732 16 16 0 -2.207479 -0.064864 0.376078 17 8 0 -2.306804 -0.440418 -1.035453 18 1 0 -0.623348 1.888921 -1.276474 19 1 0 -0.926279 -2.041485 0.916696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436726 1.408824 0.000000 4 C 2.808236 2.426833 1.404827 0.000000 5 C 2.415781 2.785354 2.428755 1.406317 0.000000 6 C 1.399931 2.417872 2.813053 2.434852 1.393582 7 H 4.206828 2.937403 2.136399 3.112592 4.333158 8 H 1.088797 2.155699 3.422107 3.897029 3.403192 9 H 2.150263 1.088830 2.164930 3.413327 3.874170 10 C 3.777397 2.483672 1.490419 2.543852 3.818457 11 C 4.310894 3.838266 2.567019 1.505263 2.478932 12 H 3.401621 3.875189 3.415550 2.163979 1.089849 13 H 2.161792 3.404746 3.901315 3.420149 2.156456 14 H 4.820124 4.521821 3.351910 2.178136 2.750777 15 O 5.126419 4.303788 2.899041 2.469100 3.730770 16 S 5.185005 4.061379 2.779825 3.078355 4.463945 17 O 5.364675 4.377272 3.251957 3.423394 4.624829 18 H 4.786818 4.414051 3.223107 2.162274 2.852326 19 H 4.012614 2.644491 2.151761 3.392116 4.539982 6 7 8 9 10 6 C 0.000000 7 H 4.775745 0.000000 8 H 2.161234 5.003358 0.000000 9 H 3.402472 2.986232 2.475918 0.000000 10 C 4.302102 1.109590 4.639061 2.669614 0.000000 11 C 3.778811 3.545516 5.399447 4.726003 3.052075 12 H 2.150750 5.196812 4.300787 4.963993 4.703238 13 H 1.088265 5.840784 2.491008 4.301151 5.390261 14 H 4.095118 4.150736 5.886641 5.452824 3.893701 15 O 4.896960 2.942560 6.192206 4.958205 2.634677 16 S 5.350283 2.401242 6.153076 4.405900 1.822904 17 O 5.469779 3.568216 6.294192 4.747221 2.660684 18 H 4.150160 4.389161 5.850345 5.306637 3.699791 19 H 4.791440 1.773429 4.701587 2.431278 1.108156 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635257 2.477061 0.000000 14 H 1.111104 2.604271 4.810456 0.000000 15 O 1.427115 4.047176 5.851314 1.985158 0.000000 16 S 2.670097 5.052444 6.398951 3.548785 1.687444 17 O 3.065924 5.148181 6.452469 4.102321 2.581488 18 H 1.111927 2.817045 4.908626 1.813947 2.060569 19 H 4.022218 5.493802 5.856441 4.939505 3.615012 16 17 18 19 16 S 0.000000 17 O 1.464010 0.000000 18 H 3.009598 2.884084 0.000000 19 H 2.416769 2.877525 4.511081 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 -2.958156 -0.860196 0.128885 2 6 0 -1.718972 -1.443557 -0.127136 3 6 0 -0.559145 -0.652433 -0.244227 4 6 0 -0.662646 0.741156 -0.100225 5 6 0 -1.917701 1.319823 0.159981 6 6 0 -3.059414 0.528672 0.272408 7 1 0 0.801264 -1.538240 -1.633051 8 1 0 -3.846295 -1.483521 0.219189 9 1 0 -1.646306 -2.524576 -0.235153 10 6 0 0.727502 -1.342671 -0.543326 11 6 0 0.512589 1.679017 -0.171338 12 1 0 -1.999683 2.400214 0.277479 13 1 0 -4.025300 0.988009 0.473390 14 1 0 0.330889 2.516215 -0.878896 15 8 0 1.707705 1.098353 -0.692091 16 16 0 2.201681 -0.385884 -0.059243 17 8 0 2.224774 -0.318402 1.403029 18 1 0 0.744171 2.090631 0.835303 19 1 0 0.770180 -2.333049 -0.048007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487210 0.7369583 0.6156493 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590104009865 -1.625535548807 0.243557782514 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 -3.248386094296 -2.727926692051 -0.240252861380 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 -1.056630148987 -1.232919742352 -0.461521444428 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 -1.252218594958 1.400581431903 -0.189398477690 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 -3.623929428500 2.494104221209 0.302319567291 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 -5.781454983831 0.999044609982 0.514777332515 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 1.514169872470 -2.906852291826 -3.086019293024 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 -7.268443379490 -2.803448703574 0.414206801049 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 -3.111068389240 -4.770757512601 -0.444375394793 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 1.374780451251 -2.537279902802 -1.026736813554 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 0.968653057308 3.172883125524 -0.323781772508 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 -3.778853269609 4.535747527418 0.524359575445 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 -7.606715196231 1.867065585290 0.894578058465 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 0.625290375983 4.754957820836 -1.660872339785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.227094740691 2.075585558889 -1.307861630599 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 S16 Shell 16 SPD 6 bf 43 - 51 4.160574344562 -0.729215974225 -0.111953561860 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 O17 Shell 17 SP 6 bf 52 - 55 4.204212944793 -0.601693385264 2.651339886639 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 1.406279022498 3.950719833230 1.578494504159 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 1.455428478009 -4.408823075817 -0.090720846628 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 343.1239892928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 1 ENDO\hnt14_PRODUCTENDOdielsalderoptminPM6.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) = -0.780082169370E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=2.08D-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 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32916 -0.16873 -0.08313 0.39496 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02484 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01216 4 1PZ -0.00192 -0.01119 0.00359 -0.01931 -0.00331 5 2 C 1S 0.05640 0.33993 -0.14654 0.22387 0.23066 6 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14619 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02597 0.02453 9 3 C 1S 0.15954 0.36008 -0.04326 0.37756 -0.14109 10 1PX 0.05298 -0.10719 0.06752 0.08013 -0.09554 11 1PY 0.01736 0.05701 0.05008 -0.14392 -0.13098 12 1PZ 0.00122 0.01813 -0.01157 -0.03328 0.00313 13 4 C 1S 0.13480 0.37694 0.08390 -0.08713 -0.40046 14 1PX 0.04686 -0.08876 0.12518 0.08308 -0.03689 15 1PY -0.02769 -0.06023 0.06364 -0.18453 -0.07271 16 1PZ -0.00421 0.00775 -0.01766 -0.03347 -0.00507 17 5 C 1S 0.04280 0.35049 -0.06845 -0.31485 -0.17530 18 1PX 0.02222 0.02264 0.05804 0.03072 -0.18250 19 1PY -0.01753 -0.12442 0.04705 0.02038 -0.03975 20 1PZ -0.00426 -0.01582 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33001 -0.15136 -0.27944 0.21814 22 1PX 0.01520 0.11702 -0.02937 -0.05482 -0.04730 23 1PY -0.00478 -0.05082 0.03495 -0.03725 -0.14182 24 1PZ -0.00273 -0.02397 0.00791 0.00547 -0.00563 25 7 H 1S 0.07418 0.03835 0.00244 0.19830 -0.03803 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03074 0.16653 27 9 H 1S 0.01987 0.09969 -0.04913 0.11593 0.09274 28 10 C 1S 0.22078 0.08681 -0.01497 0.45342 -0.10451 29 1PX 0.04333 -0.08734 -0.00319 -0.09112 0.03329 30 1PY 0.07361 0.02218 0.02649 0.01804 -0.02467 31 1PZ 0.04483 -0.00092 -0.02279 0.00232 -0.01043 32 11 C 1S 0.15981 0.14886 0.36714 -0.17337 -0.25608 33 1PX 0.05353 -0.05721 0.13873 0.00994 0.20527 34 1PY -0.07905 -0.04146 -0.08330 -0.02402 -0.00152 35 1PZ -0.00713 -0.00310 -0.06323 -0.00164 -0.04568 36 12 H 1S 0.01293 0.10545 -0.00932 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08982 38 14 H 1S 0.04353 0.05947 0.13822 -0.08628 -0.11709 39 15 O 1S 0.31763 0.03102 0.63197 -0.07077 0.41986 40 1PX -0.04868 -0.05268 -0.17329 0.04223 0.06525 41 1PY -0.10235 0.02504 0.02521 -0.06977 -0.07054 42 1PZ 0.11091 -0.00212 0.09460 -0.03231 0.02651 43 16 S 1S 0.57488 -0.13889 -0.09916 0.05086 0.06382 44 1PX -0.13589 -0.02080 -0.06344 -0.10844 0.00649 45 1PY 0.07377 -0.00682 0.12797 -0.07544 0.11854 46 1PZ 0.20559 -0.10463 -0.20839 -0.14426 -0.06386 47 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 48 1D+1 0.01468 -0.00180 0.00191 0.00674 0.00254 49 1D-1 -0.00293 0.00010 -0.01009 -0.00019 -0.01586 50 1D+2 -0.00665 0.00362 -0.00977 0.00605 -0.01815 51 1D-2 -0.00048 -0.00047 -0.01508 0.01484 -0.01171 52 17 O 1S 0.47692 -0.21009 -0.35813 -0.24804 -0.06452 53 1PX -0.03145 -0.00185 -0.00818 -0.01974 0.00555 54 1PY -0.00275 0.00498 0.03227 -0.01373 0.02037 55 1PZ -0.27575 0.09664 0.13302 0.05798 0.00456 56 18 H 1S 0.06371 0.05318 0.13148 -0.08097 -0.11101 57 19 H 1S 0.08060 0.03208 -0.02510 0.19627 -0.03721 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15409 0.27751 0.24148 -0.07825 0.20995 2 1PX 0.10784 -0.12863 -0.00815 0.17036 -0.08506 3 1PY -0.17455 0.04807 -0.11571 -0.22937 -0.11944 4 1PZ -0.03360 0.02526 -0.00836 -0.04840 -0.00198 5 2 C 1S 0.35181 -0.09063 -0.01114 0.33025 -0.15381 6 1PX -0.04390 -0.14611 -0.23185 -0.05528 -0.21924 7 1PY 0.00384 -0.06533 0.01938 -0.17906 -0.00439 8 1PZ 0.00775 0.01800 0.04310 -0.00653 0.02358 9 3 C 1S 0.09533 -0.20254 -0.15158 -0.24702 -0.13559 10 1PX -0.15679 0.17946 -0.01735 -0.10861 0.12455 11 1PY -0.02402 -0.10228 0.20921 -0.26026 0.11073 12 1PZ 0.02592 -0.03977 0.03572 -0.00276 -0.04638 13 4 C 1S 0.03937 -0.16124 0.23354 -0.15100 0.17307 14 1PX 0.12418 0.18615 0.04460 -0.16047 -0.14670 15 1PY -0.01206 0.16721 0.06152 0.30387 0.07640 16 1PZ -0.02033 -0.01277 0.01565 0.05692 -0.00944 17 5 C 1S -0.30929 -0.14324 -0.11102 0.32576 0.10958 18 1PX 0.13417 -0.09435 0.22512 0.03825 0.24274 19 1PY 0.01746 0.04457 -0.01655 0.17713 0.00783 20 1PZ -0.01982 0.02019 -0.03312 0.01076 -0.05333 21 6 C 1S -0.30404 0.20392 -0.19999 -0.18955 -0.19937 22 1PX -0.04540 -0.12798 -0.01359 0.14634 0.07439 23 1PY -0.14218 -0.12146 -0.18579 0.18242 -0.14809 24 1PZ -0.00552 0.00975 -0.01328 -0.00668 -0.03114 25 7 H 1S -0.13195 0.16033 -0.07210 0.05887 0.19162 26 8 H 1S 0.07436 0.17060 0.14999 -0.04162 0.18232 27 9 H 1S 0.15438 -0.00733 -0.02918 0.25347 -0.07620 28 10 C 1S -0.26764 0.31425 -0.13775 0.06768 0.23355 29 1PX -0.10372 0.08408 0.19904 0.10284 0.03269 30 1PY -0.01931 -0.06455 0.11165 -0.13230 -0.14143 31 1PZ 0.02038 -0.02005 0.01183 -0.01811 -0.11074 32 11 C 1S 0.26714 0.36165 0.00274 0.05395 -0.19460 33 1PX 0.02463 -0.00775 -0.20661 -0.02027 -0.03700 34 1PY 0.02919 0.09684 -0.06650 0.12563 -0.10103 35 1PZ -0.01281 0.00909 0.09358 0.02364 -0.12222 36 12 H 1S -0.13636 -0.03101 -0.07234 0.25042 0.03921 37 13 H 1S -0.14872 0.12888 -0.12966 -0.11675 -0.17515 38 14 H 1S 0.12790 0.19481 -0.03876 0.07553 -0.08694 39 15 O 1S -0.05571 -0.26179 -0.17251 0.02040 0.22707 40 1PX -0.13407 -0.17676 0.12971 0.05775 0.00498 41 1PY 0.18879 0.14537 -0.27954 -0.01300 0.07394 42 1PZ 0.02173 0.01932 0.03769 0.00465 -0.16491 43 16 S 1S -0.23118 0.01715 0.36662 0.12662 -0.27004 44 1PX 0.10937 -0.07919 -0.05866 0.00424 -0.01587 45 1PY 0.01013 -0.18422 0.05595 -0.02317 -0.07834 46 1PZ 0.17820 -0.00177 -0.13375 -0.03989 -0.01464 47 1D 0 0.03622 -0.00860 -0.02630 -0.00559 0.00675 48 1D+1 -0.01158 0.00263 0.00682 0.00200 0.00783 49 1D-1 0.01086 0.02525 -0.01422 -0.00082 -0.00016 50 1D+2 0.00789 0.02105 -0.01238 -0.00873 0.00271 51 1D-2 -0.01018 0.02356 -0.00515 0.00659 0.01474 52 17 O 1S 0.29072 -0.06045 -0.34085 -0.09744 0.30251 53 1PX 0.02055 -0.02327 -0.01832 0.00440 0.00850 54 1PY 0.00571 -0.03951 0.01436 -0.01010 -0.03445 55 1PZ -0.00462 0.00242 -0.09486 -0.03718 0.17972 56 18 H 1S 0.11729 0.17861 0.01140 0.06193 -0.18258 57 19 H 1S -0.10372 0.16854 -0.11294 0.09997 0.15517 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 1 1 C 1S -0.03272 0.00296 0.07408 -0.14151 -0.09303 2 1PX 0.24329 0.02479 0.11897 0.30337 -0.07632 3 1PY 0.12542 0.26022 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52054 42 1PZ 0.00000 1.70472 43 16 S 1S 0.00000 0.00000 1.83092 44 1PX 0.00000 0.00000 0.00000 1.04367 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76794 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1PZ 0.78719 47 1D 0 0.00000 0.08238 48 1D+1 0.00000 0.00000 0.10891 49 1D-1 0.00000 0.00000 0.00000 0.10137 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02246 51 1D-2 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 1D-2 0.03925 52 17 O 1S 0.00000 1.88526 53 1PX 0.00000 0.00000 1.77378 54 1PY 0.00000 0.00000 0.00000 1.70568 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 0.85290 57 19 H 1S 0.00000 0.80711 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 1.10918 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03696 9 3 C 1S 1.07824 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96117 13 4 C 1S 1.10260 14 1PX 0.97857 15 1PY 0.98096 16 1PZ 1.03065 17 5 C 1S 1.10519 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99290 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 1.11263 30 1PY 1.16918 31 1PZ 1.19148 32 11 C 1S 1.09745 33 1PX 0.82946 34 1PY 0.99117 35 1PZ 1.10137 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84477 39 15 O 1S 1.86816 40 1PX 1.47884 41 1PY 1.52054 42 1PZ 1.70472 43 16 S 1S 1.83092 44 1PX 1.04367 45 1PY 0.76794 46 1PZ 0.78719 47 1D 0 0.08238 48 1D+1 0.10891 49 1D-1 0.10137 50 1D+2 0.02246 51 1D-2 0.03925 52 17 O 1S 1.88526 53 1PX 1.77378 54 1PY 1.70568 55 1PZ 1.32685 56 18 H 1S 0.85290 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201268 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142160 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.854404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019456 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.844771 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572256 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784101 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691570 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852900 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807108 Mulliken charges: 1 1 C -0.119034 2 C -0.201268 3 C 0.103059 4 C -0.092781 5 C -0.142160 6 C -0.158011 7 H 0.194850 8 H 0.145596 9 H 0.152067 10 C -0.606981 11 C -0.019456 12 H 0.147643 13 H 0.149182 14 H 0.155229 15 O -0.572256 16 S 1.215899 17 O -0.691570 18 H 0.147100 19 H 0.192892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049202 3 C 0.103059 4 C -0.092781 5 C 0.005482 6 C -0.008829 10 C -0.219239 11 C 0.282873 15 O -0.572256 16 S 1.215899 17 O -0.691570 APT charges: 1 1 C -0.133475 2 C -0.242742 3 C 0.192382 4 C -0.109756 5 C -0.124430 6 C -0.241831 7 H 0.200803 8 H 0.180702 9 H 0.178505 10 C -0.813859 11 C 0.083835 12 H 0.170479 13 H 0.188373 14 H 0.131734 15 O -0.781104 16 S 1.564277 17 O -0.775131 18 H 0.113382 19 H 0.217871 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047227 2 C -0.064237 3 C 0.192382 4 C -0.109756 5 C 0.046049 6 C -0.053458 10 C -0.395185 11 C 0.328951 15 O -0.781104 16 S 1.564277 17 O -0.775131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4415 Y= -0.9257 Z= -2.6657 Tot= 3.1687 N-N= 3.431239892928D+02 E-N=-6.145789326675D+02 KE=-3.440776162024D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164588 -0.938731 2 O -1.103572 -1.088992 3 O -1.065820 -0.917326 4 O -1.003197 -0.996265 5 O -0.980779 -0.942763 6 O -0.920398 -0.884437 7 O -0.861073 -0.837730 8 O -0.810160 -0.726952 9 O -0.785168 -0.775381 10 O -0.706035 -0.673631 11 O -0.649436 -0.581847 12 O -0.616398 -0.549612 13 O -0.590188 -0.545528 14 O -0.587721 -0.554570 15 O -0.572360 -0.572025 16 O -0.545473 -0.494899 17 O -0.535338 -0.463319 18 O -0.526530 -0.505357 19 O -0.515152 -0.451747 20 O -0.487801 -0.437030 21 O -0.474587 -0.430469 22 O -0.468028 -0.415042 23 O -0.450899 -0.407577 24 O -0.445703 -0.378389 25 O -0.409659 -0.292063 26 O -0.396664 -0.290039 27 O -0.359014 -0.392925 28 O -0.348011 -0.387036 29 O -0.328896 -0.272200 30 V 0.004052 -0.286038 31 V 0.005498 -0.279945 32 V 0.010264 -0.112234 33 V 0.026750 -0.144389 34 V 0.049455 -0.127080 35 V 0.090081 -0.244029 36 V 0.111623 -0.130450 37 V 0.123303 -0.211531 38 V 0.137217 -0.203380 39 V 0.161653 -0.226202 40 V 0.170558 -0.208466 41 V 0.174440 -0.172414 42 V 0.178262 -0.223374 43 V 0.180077 -0.225981 44 V 0.185536 -0.201726 45 V 0.192958 -0.249407 46 V 0.200423 -0.249358 47 V 0.202213 -0.236847 48 V 0.206757 -0.196426 49 V 0.209260 -0.238105 50 V 0.210852 -0.180676 51 V 0.216932 -0.144745 52 V 0.220325 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190809 55 V 0.228730 -0.122990 56 V 0.233969 -0.106301 57 V 0.266746 -0.032241 Total kinetic energy from orbitals=-3.440776162024D+01 Exact polarizability: 119.836 0.604 102.522 -1.178 0.687 50.101 Approx polarizability: 87.919 -0.831 93.842 -2.997 0.622 44.304 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 --- -0.5540 -0.0916 -0.0878 1.0104 1.4609 2.5755 Low frequencies --- 27.9735 97.2772 141.3660 Diagonal vibrational polarizability: 183.8132996 48.7972026 58.8074183 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 -- 27.9732 97.2771 141.3660 Red. masses -- 4.1162 5.3600 2.9722 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6967 9.0615 11.4173 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 0.28 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 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 15 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 16 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 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 -- 225.5534 254.8538 294.4001 Red. masses -- 3.1014 3.3819 7.3367 Frc consts -- 0.0930 0.1294 0.3747 IR Inten -- 5.3637 3.3191 19.5775 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 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.08 -0.23 -0.21 15 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 16 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 18 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 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 -- 338.9897 393.0230 410.0984 Red. masses -- 5.8842 9.0046 2.4855 Frc consts -- 0.3984 0.8195 0.2463 IR Inten -- 20.3444 26.3271 12.1168 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 -0.09 -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 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 15 8 0.10 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 16 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 0.04 0.26 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 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 -- 437.0697 454.8358 568.7209 Red. masses -- 6.2564 2.6995 6.2558 Frc consts -- 0.7042 0.3290 1.1922 IR Inten -- 21.6992 1.4223 1.5866 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 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 15 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 16 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 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 -- 613.8891 639.1743 663.1289 Red. masses -- 6.2126 3.4250 5.8098 Frc consts -- 1.3794 0.8244 1.5052 IR Inten -- 36.0344 26.3999 68.1030 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 0.07 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 0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 0.01 0.02 15 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 16 16 0.13 0.02 -0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 18 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 19 1 -0.12 0.12 0.07 0.06 -0.15 -0.23 -0.17 0.10 0.20 16 17 18 A A A Frequencies -- 746.9870 792.7638 828.0606 Red. masses -- 4.9316 1.2670 4.6012 Frc consts -- 1.6213 0.4691 1.8589 IR Inten -- 22.7629 47.7925 13.0816 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 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 15 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 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 -- 854.8578 873.4639 897.5096 Red. masses -- 1.9683 2.7176 1.4063 Frc consts -- 0.8475 1.2216 0.6674 IR Inten -- 41.3038 16.6277 10.1511 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 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 15 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 16 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 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 -- 943.8565 971.1743 984.4354 Red. masses -- 1.6089 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2840 8.7367 0.4731 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 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 15 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 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 -- 1058.0125 1070.2409 1092.8771 Red. masses -- 2.3454 5.3112 1.7042 Frc consts -- 1.5469 3.5843 1.1993 IR Inten -- 95.4282 124.4747 39.7531 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 0.02 -0.04 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 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 15 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 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 -- 1114.6124 1151.5146 1155.3774 Red. masses -- 5.7599 1.2212 1.3544 Frc consts -- 4.2162 0.9541 1.0653 IR Inten -- 37.0884 4.8337 4.0828 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 0.61 -0.10 -0.18 0.58 0.00 -0.17 -0.16 0.01 0.04 15 8 -0.28 0.18 0.09 0.01 0.00 -0.05 0.01 -0.01 0.01 16 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.26 -0.10 0.00 -0.59 0.07 0.14 0.19 -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 -- 1162.5060 1204.4335 1235.0036 Red. masses -- 1.3675 1.1580 1.1519 Frc consts -- 1.0888 0.9897 1.0351 IR Inten -- 22.2257 39.4268 44.0322 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 -0.08 -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 0.26 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 0.29 -0.07 -0.13 -0.03 0.01 0.02 0.01 0.05 0.07 15 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 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 -0.42 0.00 0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 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 -- 1242.6950 1245.3195 1275.7879 Red. masses -- 1.1660 1.2196 1.4368 Frc consts -- 1.0609 1.1144 1.3779 IR Inten -- 19.1513 4.0987 45.7622 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 -0.27 -0.31 -0.33 0.00 0.30 0.42 -0.41 0.01 0.14 15 8 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.48 0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 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 -- 1282.1356 1304.3035 1347.7627 Red. masses -- 2.0747 1.3128 4.2126 Frc consts -- 2.0094 1.3159 4.5084 IR Inten -- 32.8533 16.5285 1.8505 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 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 15 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 16 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 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 -- 1477.8865 1535.4381 1645.0346 Red. masses -- 4.6875 4.9088 10.4022 Frc consts -- 6.0321 6.8185 16.5853 IR Inten -- 18.4466 35.5903 0.9478 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 0.17 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 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 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 -- 1647.5819 2647.9251 2663.4992 Red. masses -- 10.6777 1.0840 1.0861 Frc consts -- 17.0774 4.4781 4.5396 IR Inten -- 16.7077 51.2370 102.2970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.09 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 0.14 0.02 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 0.01 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 -- 2711.5813 2732.1032 2747.7430 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7577 IR Inten -- 65.5743 102.8523 26.3232 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 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 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 -- 2752.4766 2757.7644 2767.2899 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1063 205.8718 130.6293 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 -0.25 -0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 839.914172448.905612931.44357 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) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14872 0.73696 0.61565 Zero-point vibrational energy 355783.6 (Joules/Mol) 85.03431 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.25 139.96 203.39 324.52 366.68 (Kelvin) 423.58 487.73 565.47 590.04 628.84 654.41 818.26 883.25 919.63 954.09 1074.75 1140.61 1191.39 1229.95 1256.72 1291.31 1358.00 1397.30 1416.38 1522.24 1539.84 1572.40 1603.68 1656.77 1662.33 1672.58 1732.91 1776.89 1787.96 1791.73 1835.57 1844.70 1876.60 1939.13 2126.35 2209.15 2366.83 2370.50 3809.77 3832.18 3901.36 3930.88 3953.38 3960.19 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= 0.099710 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= 0.021701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.332 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 25.888 Vibration 1 0.593 1.984 5.968 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 1.449 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137055D-45 -45.863106 -105.603703 Total V=0 0.293363D+17 16.467405 37.917601 Vib (Bot) 0.182133D-59 -59.739610 -137.555536 Vib (Bot) 1 0.740234D+01 0.869369 2.001797 Vib (Bot) 2 0.211082D+01 0.324451 0.747075 Vib (Bot) 3 0.143783D+01 0.157708 0.363136 Vib (Bot) 4 0.874907D+00 -0.058038 -0.133637 Vib (Bot) 5 0.764043D+00 -0.116882 -0.269131 Vib (Bot) 6 0.648002D+00 -0.188424 -0.433861 Vib (Bot) 7 0.548110D+00 -0.261133 -0.601280 Vib (Bot) 8 0.455805D+00 -0.341221 -0.785690 Vib (Bot) 9 0.431382D+00 -0.365138 -0.840760 Vib (Bot) 10 0.396444D+00 -0.401818 -0.925221 Vib (Bot) 11 0.375548D+00 -0.425335 -0.979370 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239755D+00 -0.620232 -1.428138 Vib (V=0) 0.389852D+03 2.590900 5.965768 Vib (V=0) 1 0.791921D+01 0.898682 2.069292 Vib (V=0) 2 0.266923D+01 0.426386 0.981789 Vib (V=0) 3 0.202229D+01 0.305843 0.704229 Vib (V=0) 4 0.150770D+01 0.178315 0.410587 Vib (V=0) 5 0.141311D+01 0.150175 0.345790 Vib (V=0) 6 0.131848D+01 0.120073 0.276478 Vib (V=0) 7 0.124191D+01 0.094089 0.216647 Vib (V=0) 8 0.117658D+01 0.070621 0.162610 Vib (V=0) 9 0.116037D+01 0.064597 0.148740 Vib (V=0) 10 0.113810D+01 0.056179 0.129358 Vib (V=0) 11 0.112533D+01 0.051279 0.118075 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023051 0.053077 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 -0.000028116 -0.000029832 0.000024756 2 6 0.000066818 -0.000015628 -0.000011218 3 6 -0.000011101 0.000048159 -0.000021492 4 6 -0.000020258 -0.000021385 0.000011087 5 6 0.000039814 -0.000005347 -0.000003520 6 6 -0.000026161 0.000046468 -0.000014833 7 1 0.000002684 0.000003613 -0.000004752 8 1 0.000004809 0.000003911 -0.000005718 9 1 -0.000007729 -0.000003220 -0.000002181 10 6 -0.000004380 -0.000009123 0.000022094 11 6 0.000015432 0.000019713 -0.000002512 12 1 -0.000007285 -0.000004067 0.000005271 13 1 0.000001303 -0.000006256 0.000005544 14 1 0.000002610 -0.000012540 -0.000001152 15 8 -0.000025171 -0.000051451 -0.000007797 16 16 -0.000000070 0.000040384 -0.000013718 17 8 0.000003308 0.000005307 0.000021977 18 1 0.000004628 -0.000010056 0.000000393 19 1 -0.000011134 0.000001349 -0.000002229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066818 RMS 0.000020260 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046119 RMS 0.000010371 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37869 0.40883 Eigenvalues --- 0.48198 0.49694 0.52482 0.53144 0.53980 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 66.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049144 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00002 0.00000 -0.00016 -0.00016 2.63290 R2 2.64549 0.00002 0.00000 0.00016 0.00016 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66229 0.00004 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65474 -0.00002 0.00000 -0.00016 -0.00016 2.65458 R7 2.81648 0.00003 0.00000 0.00004 0.00004 2.81652 R8 2.65755 0.00001 0.00000 0.00013 0.00013 2.65769 R9 2.84454 -0.00001 0.00000 -0.00003 -0.00003 2.84451 R10 2.63349 -0.00003 0.00000 -0.00017 -0.00017 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 2.09682 0.00000 0.00000 -0.00003 -0.00003 2.09679 R14 3.44479 0.00001 0.00000 0.00011 0.00011 3.44490 R15 2.09411 0.00000 0.00000 -0.00002 -0.00002 2.09409 R16 2.09968 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R17 2.69686 0.00001 0.00000 0.00005 0.00005 2.69690 R18 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R19 3.18881 -0.00005 0.00000 -0.00033 -0.00033 3.18848 R20 2.76658 -0.00002 0.00000 -0.00004 -0.00004 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09556 0.00001 0.00000 0.00013 0.00013 2.09569 A3 2.09493 -0.00001 0.00000 -0.00014 -0.00014 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08662 0.00001 0.00000 0.00014 0.00014 2.08676 A6 2.08786 0.00000 0.00000 -0.00012 -0.00012 2.08774 A7 2.08046 -0.00001 0.00000 -0.00001 -0.00001 2.08045 A8 2.05705 0.00001 0.00000 0.00002 0.00002 2.05707 A9 2.14550 -0.00001 0.00000 -0.00002 -0.00002 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.16001 0.00000 0.00000 0.00005 0.00005 2.16006 A12 2.03660 -0.00001 0.00000 -0.00010 -0.00010 2.03651 A13 2.10886 0.00000 0.00000 -0.00003 -0.00003 2.10883 A14 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A15 2.08571 0.00001 0.00000 0.00013 0.00013 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09656 -0.00001 0.00000 -0.00015 -0.00015 2.09642 A18 2.09719 0.00001 0.00000 0.00013 0.00013 2.09731 A19 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A20 1.98424 0.00000 0.00000 0.00001 0.00001 1.98425 A21 1.93632 0.00001 0.00000 0.00012 0.00012 1.93645 A22 1.87502 0.00000 0.00000 0.00001 0.00001 1.87503 A23 1.85344 0.00000 0.00000 0.00008 0.00008 1.85352 A24 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A25 1.95182 -0.00001 0.00000 0.00001 0.00001 1.95183 A26 2.00155 0.00000 0.00000 0.00002 0.00002 2.00158 A27 1.92888 -0.00001 0.00000 -0.00013 -0.00013 1.92875 A28 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A29 1.90884 0.00001 0.00000 0.00013 0.00013 1.90897 A30 1.88237 0.00000 0.00000 -0.00003 -0.00003 1.88234 A31 2.05577 0.00001 0.00000 0.00026 0.00026 2.05603 A32 1.69646 0.00000 0.00000 0.00013 0.00013 1.69659 A33 1.87779 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A34 1.91629 0.00000 0.00000 0.00010 0.00010 1.91639 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.13880 0.00000 0.00000 -0.00003 -0.00003 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D5 -0.00163 0.00000 0.00000 -0.00023 -0.00023 -0.00185 D6 -3.14055 0.00000 0.00000 -0.00023 -0.00023 -3.14078 D7 3.13787 0.00000 0.00000 -0.00025 -0.00025 3.13762 D8 -0.00105 0.00000 0.00000 -0.00026 -0.00026 -0.00131 D9 -0.00050 0.00000 0.00000 0.00037 0.00037 -0.00014 D10 -3.12255 0.00001 0.00000 0.00060 0.00060 -3.12195 D11 -3.13906 0.00000 0.00000 0.00038 0.00038 -3.13867 D12 0.02208 0.00001 0.00000 0.00062 0.00062 0.02270 D13 0.00212 -0.00001 0.00000 -0.00048 -0.00048 0.00164 D14 3.11401 -0.00001 0.00000 -0.00061 -0.00061 3.11340 D15 3.12312 -0.00001 0.00000 -0.00072 -0.00072 3.12240 D16 -0.04816 -0.00001 0.00000 -0.00086 -0.00086 -0.04902 D17 1.42655 0.00000 0.00000 0.00025 0.00025 1.42680 D18 -2.75775 0.00000 0.00000 0.00021 0.00021 -2.75754 D19 -0.61510 -0.00001 0.00000 0.00013 0.00013 -0.61497 D20 -1.69472 0.00000 0.00000 0.00049 0.00049 -1.69423 D21 0.40417 0.00000 0.00000 0.00045 0.00045 0.40462 D22 2.54682 0.00000 0.00000 0.00037 0.00037 2.54719 D23 -0.00354 0.00000 0.00000 0.00024 0.00024 -0.00330 D24 3.13581 0.00000 0.00000 0.00025 0.00025 3.13606 D25 -3.11750 0.00000 0.00000 0.00037 0.00037 -3.11714 D26 0.02185 0.00000 0.00000 0.00037 0.00037 0.02222 D27 2.25464 0.00000 0.00000 0.00043 0.00043 2.25507 D28 0.23445 0.00000 0.00000 0.00039 0.00039 0.23483 D29 -1.89753 0.00000 0.00000 0.00051 0.00051 -1.89702 D30 -0.91587 0.00000 0.00000 0.00030 0.00030 -0.91557 D31 -2.93607 0.00000 0.00000 0.00026 0.00026 -2.93581 D32 1.21514 0.00000 0.00000 0.00039 0.00039 1.21553 D33 0.00329 0.00000 0.00000 0.00011 0.00011 0.00340 D34 -3.14097 0.00000 0.00000 0.00012 0.00012 -3.14086 D35 -3.13607 0.00000 0.00000 0.00011 0.00011 -3.13596 D36 0.00285 0.00000 0.00000 0.00011 0.00011 0.00297 D37 -0.79665 0.00001 0.00000 0.00018 0.00018 -0.79647 D38 1.18364 0.00000 0.00000 0.00031 0.00031 1.18395 D39 1.32386 0.00000 0.00000 0.00009 0.00009 1.32394 D40 -2.97904 0.00000 0.00000 0.00021 0.00021 -2.97883 D41 -2.96144 0.00000 0.00000 0.00012 0.00012 -2.96132 D42 -0.98115 0.00000 0.00000 0.00024 0.00024 -0.98091 D43 -0.84784 0.00000 0.00000 0.00027 0.00027 -0.84757 D44 -2.96311 0.00000 0.00000 0.00024 0.00024 -2.96287 D45 1.30918 -0.00001 0.00000 0.00010 0.00010 1.30928 D46 1.06507 -0.00001 0.00000 -0.00053 -0.00053 1.06454 D47 -0.88386 0.00000 0.00000 -0.00049 -0.00049 -0.88435 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001773 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-5.396973D-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) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -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(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9029 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0665 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8194 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5545 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2016 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8604 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.928 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7594 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6887 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8287 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5023 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1243 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1599 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6396 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6885 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9432 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4307 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1941 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.6172 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8309 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6805 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5167 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.19 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3685 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8516 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7867 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2001 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5892 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.7954 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0142 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8402 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0932 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9401 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7868 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0601 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0288 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.909 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8547 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2651 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1213 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4198 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9418 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7596 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7354 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -158.0072 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2425 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1001 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.1573 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9221 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.203 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6687 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6198 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2519 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 129.1813 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4327 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -108.7206 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -52.4756 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.2242 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 69.6224 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9646 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6833 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1635 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6447 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8175 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8514 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6864 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -169.6782 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) -56.216 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5777 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -169.7736 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 75.0107 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 61.0241 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.6417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.88488005,-1.0216609376,0.184510394|C,1.6222 168515,-1.3901265939,0.6442356571|C,0.5321836593,-0.5026557392,0.54931 90332|C,0.7299816477,0.7677817349,-0.0167226054|C,2.0078699331,1.12914 52852,-0.4794804336|C,3.0801237742,0.2446348521,-0.3795653081|H,-0.810 4982089,-0.805548291,2.1832287153|H,3.7182466256,-1.7180693681,0.26193 62649|H,1.4761668569,-2.3773939946,1.0795787326|C,-0.7832246559,-0.955 434487,1.0841473883|C,-0.3671309053,1.7820094776,-0.1997639651|H,2.162 6233536,2.1121405617,-0.9239391857|H,4.0645734908,0.5358061157,-0.7406 721334|H,-0.0851406091,2.7746272803,0.2122366971|O,-1.5709959811,1.492 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483,-0.00000268,-0.00000361,0.00000475,-0.00000481,-0.00000391,0.00000 572,0.00000773,0.00000322,0.00000218,0.00000438,0.00000912,-0.00002209 ,-0.00001543,-0.00001971,0.00000251,0.00000729,0.00000407,-0.00000527, -0.00000130,0.00000626,-0.00000554,-0.00000261,0.00001254,0.00000115,0 .00002517,0.00005145,0.00000780,0.00000007,-0.00004038,0.00001372,-0.0 0000331,-0.00000531,-0.00002198,-0.00000463,0.00001006,-0.00000039,0.0 0001113,-0.00000135,0.00000223|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 16:22:38 2018.