Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5628. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-produ ct.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 -3.15696 0.63895 -0.34039 C -2.27689 1.56483 0.10907 C -1.032 1.18307 0.76661 C -0.73119 -0.23885 0.89936 C -1.71222 -1.18782 0.37795 C -2.86525 -0.77219 -0.19809 H -0.21358 3.17293 0.81801 H -4.09378 0.92025 -0.81607 H -2.47425 2.63231 0.00408 C -0.10404 2.13339 1.10428 C 0.4849 -0.67666 1.35897 H -1.48378 -2.24695 0.48987 H -3.60433 -1.48162 -0.57081 S 0.6977 0.94369 0.6663 H 0.74309 -1.72782 1.37915 H 1.10047 -0.10075 2.04222 H 0.72041 1.96047 1.78638 O 0.81151 2.38275 0.49244 O 1.73574 -0.0358 0.70955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 estimate D2E/DX2 ! ! R2 R(1,6) 1.448 estimate D2E/DX2 ! ! R3 R(1,8) 1.0877 estimate D2E/DX2 ! ! R4 R(2,3) 1.4587 estimate D2E/DX2 ! ! R5 R(2,9) 1.0906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4594 estimate D2E/DX2 ! ! R7 R(3,10) 1.3705 estimate D2E/DX2 ! ! R8 R(4,5) 1.4611 estimate D2E/DX2 ! ! R9 R(4,11) 1.3718 estimate D2E/DX2 ! ! R10 R(5,6) 1.3543 estimate D2E/DX2 ! ! R11 R(5,12) 1.0893 estimate D2E/DX2 ! ! R12 R(6,13) 1.0902 estimate D2E/DX2 ! ! R13 R(7,10) 1.0838 estimate D2E/DX2 ! ! R14 R(10,14) 1.5 estimate D2E/DX2 ! ! R15 R(10,17) 1.0839 estimate D2E/DX2 ! ! R16 R(11,14) 1.775 estimate D2E/DX2 ! ! R17 R(11,15) 1.0826 estimate D2E/DX2 ! ! R18 R(11,16) 1.0851 estimate D2E/DX2 ! ! R19 R(14,18) 1.454 estimate D2E/DX2 ! ! R20 R(14,19) 1.4279 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1837 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8764 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.9397 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6888 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3085 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.9996 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.1567 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4932 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.9052 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.5122 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6104 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.498 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6091 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.0033 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3779 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8252 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.6465 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.5283 estimate D2E/DX2 ! ! A19 A(3,10,7) 122.1131 estimate D2E/DX2 ! ! A20 A(3,10,14) 74.9296 estimate D2E/DX2 ! ! A21 A(3,10,17) 124.0174 estimate D2E/DX2 ! ! A22 A(7,10,14) 137.5318 estimate D2E/DX2 ! ! A23 A(7,10,17) 113.3353 estimate D2E/DX2 ! ! A24 A(14,10,17) 69.5539 estimate D2E/DX2 ! ! A25 A(4,11,14) 71.5904 estimate D2E/DX2 ! ! A26 A(4,11,15) 121.8403 estimate D2E/DX2 ! ! A27 A(4,11,16) 122.9903 estimate D2E/DX2 ! ! A28 A(14,11,15) 149.8883 estimate D2E/DX2 ! ! A29 A(14,11,16) 72.1338 estimate D2E/DX2 ! ! A30 A(15,11,16) 111.6107 estimate D2E/DX2 ! ! A31 A(10,14,11) 123.0934 estimate D2E/DX2 ! ! A32 A(10,14,18) 44.9078 estimate D2E/DX2 ! ! A33 A(10,14,19) 157.4883 estimate D2E/DX2 ! ! A34 A(11,14,18) 163.6481 estimate D2E/DX2 ! ! A35 A(11,14,19) 56.5728 estimate D2E/DX2 ! ! A36 A(18,14,19) 128.7308 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.1667 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.4975 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 178.9531 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3827 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.285 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.763 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5999 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.3522 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.705 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 174.121 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -178.9319 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -6.5158 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8314 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 172.128 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -173.2148 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.2555 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -5.8147 estimate D2E/DX2 ! ! D18 D(2,3,10,14) -142.9466 estimate D2E/DX2 ! ! D19 D(2,3,10,17) 165.2384 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 166.3911 estimate D2E/DX2 ! ! D21 D(4,3,10,14) 29.2592 estimate D2E/DX2 ! ! D22 D(4,3,10,17) -22.5558 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.5532 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.4348 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -173.5947 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 7.5237 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -24.6073 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -174.6624 estimate D2E/DX2 ! ! D29 D(3,4,11,16) 28.4103 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 148.1445 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -1.9106 estimate D2E/DX2 ! ! D32 D(5,4,11,16) -158.8379 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 1.1471 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -178.9027 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9799 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0699 estimate D2E/DX2 ! ! D37 D(3,10,14,11) -53.9503 estimate D2E/DX2 ! ! D38 D(3,10,14,18) 140.4576 estimate D2E/DX2 ! ! D39 D(3,10,14,19) -135.6192 estimate D2E/DX2 ! ! D40 D(7,10,14,11) -175.3628 estimate D2E/DX2 ! ! D41 D(7,10,14,18) 19.0451 estimate D2E/DX2 ! ! D42 D(7,10,14,19) 102.9683 estimate D2E/DX2 ! ! D43 D(17,10,14,11) 81.9979 estimate D2E/DX2 ! ! D44 D(17,10,14,18) -83.5942 estimate D2E/DX2 ! ! D45 D(17,10,14,19) 0.329 estimate D2E/DX2 ! ! D46 D(4,11,14,10) 54.9333 estimate D2E/DX2 ! ! D47 D(4,11,14,18) 93.5375 estimate D2E/DX2 ! ! D48 D(4,11,14,19) -152.062 estimate D2E/DX2 ! ! D49 D(15,11,14,10) 177.2342 estimate D2E/DX2 ! ! D50 D(15,11,14,18) -144.1616 estimate D2E/DX2 ! ! D51 D(15,11,14,19) -29.7611 estimate D2E/DX2 ! ! D52 D(16,11,14,10) -80.3204 estimate D2E/DX2 ! ! D53 D(16,11,14,18) -41.7162 estimate D2E/DX2 ! ! D54 D(16,11,14,19) 72.6843 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156963 0.638949 -0.340391 2 6 0 -2.276885 1.564832 0.109074 3 6 0 -1.031996 1.183069 0.766606 4 6 0 -0.731189 -0.238855 0.899360 5 6 0 -1.712224 -1.187820 0.377954 6 6 0 -2.865248 -0.772192 -0.198090 7 1 0 -0.213575 3.172928 0.818008 8 1 0 -4.093780 0.920246 -0.816072 9 1 0 -2.474246 2.632314 0.004077 10 6 0 -0.104036 2.133387 1.104276 11 6 0 0.484896 -0.676659 1.358971 12 1 0 -1.483782 -2.246952 0.489875 13 1 0 -3.604334 -1.481623 -0.570806 14 16 0 0.697705 0.943687 0.666299 15 1 0 0.743089 -1.727825 1.379149 16 1 0 1.100474 -0.100754 2.042219 17 1 0 0.720406 1.960472 1.786382 18 8 0 0.811509 2.382748 0.492438 19 8 0 1.735744 -0.035804 0.709554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354184 0.000000 3 C 2.457029 1.458712 0.000000 4 C 2.862150 2.503401 1.459444 0.000000 5 C 2.437289 2.822806 2.496973 1.461105 0.000000 6 C 1.447987 2.429445 2.848596 2.458262 1.354266 7 H 4.052958 2.710315 2.152207 3.451783 4.632032 8 H 1.087670 2.138339 3.456655 3.948828 3.397271 9 H 2.135009 1.090639 2.182166 3.476117 3.913296 10 C 3.693341 2.456614 1.370487 2.462284 3.760881 11 C 4.228687 3.770140 2.471932 1.371779 2.459881 12 H 3.437630 3.911997 3.470697 2.183238 1.089253 13 H 2.179463 3.391938 3.937788 3.458442 2.136948 14 S 3.995592 3.089419 1.749066 1.869347 3.230204 15 H 4.875330 4.644881 3.464021 2.149587 2.706023 16 H 4.934548 4.232940 2.796930 2.163374 3.444236 17 H 4.615580 3.457405 2.171454 2.780463 4.220557 18 O 4.413979 3.217784 2.216508 3.068925 4.373933 19 O 5.049382 4.361629 3.024780 2.482542 3.650422 6 7 8 9 10 6 C 0.000000 7 H 4.860843 0.000000 8 H 2.180720 4.775017 0.000000 9 H 3.432844 2.462799 2.495338 0.000000 10 C 4.214598 1.083787 4.591024 2.660312 0.000000 11 C 3.695542 3.949661 5.314621 4.641289 2.882372 12 H 2.134634 5.576396 4.306824 5.002425 4.633417 13 H 1.090164 5.923757 2.463471 4.304889 5.303422 14 S 4.047967 2.413082 5.015606 3.653940 1.500000 15 H 4.052285 5.024686 5.935198 5.590427 3.962592 16 H 4.603994 3.733954 6.016024 4.939869 2.705913 17 H 4.925698 1.811110 5.570568 3.719380 1.083915 18 O 4.893773 1.334607 5.283273 3.331211 1.129047 19 O 4.747127 3.756005 6.101223 5.033942 2.871583 11 12 13 14 15 11 C 0.000000 12 H 2.663990 0.000000 13 H 4.592800 2.491488 0.000000 14 S 1.774993 3.869132 5.091178 0.000000 15 H 1.082599 2.453417 4.771061 2.765355 0.000000 16 H 1.085095 3.700583 5.556070 1.773763 1.792971 17 H 2.681903 4.923595 6.008971 1.512929 3.710780 18 O 3.196486 5.167445 5.963516 1.453987 4.205680 19 O 1.548243 3.911877 5.678569 1.427865 2.072837 16 17 18 19 16 H 0.000000 17 H 2.111530 0.000000 18 O 2.941615 1.364150 0.000000 19 O 1.477763 2.485074 2.598220 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 2.661347 -0.796782 -0.195985 2 6 0 1.484325 -1.415647 0.059826 3 6 0 0.270453 -0.662111 0.353997 4 6 0 0.341852 0.795391 0.330162 5 6 0 1.636254 1.402906 0.029699 6 6 0 2.736093 0.649227 -0.207703 7 1 0 -1.042619 -2.366408 0.297349 8 1 0 3.571955 -1.355816 -0.399211 9 1 0 1.405388 -2.503412 0.065248 10 6 0 -0.931679 -1.305830 0.490897 11 6 0 -0.783616 1.572248 0.437829 12 1 0 1.682286 2.491168 0.023398 13 1 0 3.705069 1.104009 -0.414384 14 16 0 -1.257006 -0.014961 -0.200348 15 1 0 -0.746016 2.649369 0.335768 16 1 0 -1.674009 1.251982 0.968923 17 1 0 -1.814939 -0.854439 0.927898 18 8 0 -1.710636 -1.391010 -0.321949 19 8 0 -1.972514 1.189323 -0.477020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2417558 1.0749181 0.7658520 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.029217476983 -1.505699192381 -0.370357808138 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 2.804967453450 -2.675185572559 0.113054206877 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 0.511081258406 -1.251207811039 0.668956982557 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.646006893708 1.503070695135 0.623916675465 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 3.092071278267 2.651107860905 0.056122188048 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 5.170466649346 1.226861712314 -0.392501324578 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 -1.970264581413 -4.471862130684 0.561908627021 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 6.750016489911 -2.562121031600 -0.754399525637 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 2.655798657941 -4.730763907503 0.123301663944 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 -1.760617304147 -2.467660624565 0.927660524905 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.480819528144 2.971117697176 0.827377489154 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 3.179060444470 4.707624801016 0.044216380586 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 7.001565849374 2.086274114603 -0.783072038977 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 S14 Shell 14 SPD 6 bf 38 - 46 -2.375396966001 -0.028272137806 -0.378603526408 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 H15 Shell 15 S 6 bf 47 - 47 -1.409766191637 5.006582166981 0.634509970769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 48 - 48 -3.163418793615 2.365904000985 1.830999624555 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 H17 Shell 17 S 6 bf 49 - 49 -3.429737615197 -1.614656241583 1.753473997429 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 O18 Shell 18 SP 6 bf 50 - 53 -3.232633021332 -2.628627668613 -0.608395393599 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 O19 Shell 19 SP 6 bf 54 - 57 -3.727510462548 2.247495648959 -0.901436591765 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.5229242655 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=1902639. 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) = 0.966623722100 A.U. after 34 cycles NFock= 33 Conv=0.72D-08 -V/T= 1.0273 ********************************************************************** 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 -- -1.59523 -1.34135 -1.14609 -1.04887 -0.99448 Alpha occ. eigenvalues -- -0.94899 -0.89949 -0.86936 -0.78947 -0.76990 Alpha occ. eigenvalues -- -0.72789 -0.68076 -0.63379 -0.61582 -0.60073 Alpha occ. eigenvalues -- -0.56188 -0.54989 -0.53827 -0.51861 -0.48371 Alpha occ. eigenvalues -- -0.47918 -0.45926 -0.43689 -0.40628 -0.39483 Alpha occ. eigenvalues -- -0.36904 -0.35878 -0.32933 -0.26112 Alpha virt. eigenvalues -- -0.03493 0.00328 0.03812 0.04152 0.07345 Alpha virt. eigenvalues -- 0.08276 0.10607 0.11932 0.12792 0.13708 Alpha virt. eigenvalues -- 0.15249 0.15428 0.16357 0.17167 0.18366 Alpha virt. eigenvalues -- 0.18833 0.18986 0.19642 0.20300 0.20653 Alpha virt. eigenvalues -- 0.21367 0.21898 0.22293 0.30397 0.30925 Alpha virt. eigenvalues -- 0.31422 0.31754 0.31984 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59523 -1.34135 -1.14609 -1.04887 -0.99448 1 1 C 1S -0.00114 0.00553 0.17622 0.44322 -0.22494 2 1PX -0.00388 -0.00607 -0.08102 -0.07191 0.07661 3 1PY 0.00088 0.00400 0.02537 0.07736 0.09185 4 1PZ -0.00021 0.00141 0.01749 0.01682 -0.01687 5 2 C 1S 0.01978 0.00607 0.25682 0.26037 -0.35008 6 1PX -0.02999 -0.00397 -0.05487 0.14757 -0.00534 7 1PY 0.00727 0.01716 0.09357 0.08750 -0.01576 8 1PZ 0.00026 0.00137 0.01167 -0.03059 -0.00018 9 3 C 1S 0.18323 0.09632 0.45226 -0.10121 -0.20645 10 1PX -0.13853 -0.02202 -0.00460 0.18691 -0.03116 11 1PY 0.00182 0.09803 0.04494 -0.00463 0.16935 12 1PZ -0.02526 -0.00109 -0.01486 -0.03325 0.01692 13 4 C 1S 0.09178 0.23030 0.32256 0.01846 0.34114 14 1PX -0.06411 -0.13335 0.02890 0.16283 -0.00001 15 1PY -0.04869 0.00108 -0.11888 0.05569 0.20255 16 1PZ -0.00752 -0.01703 -0.00975 -0.03410 -0.00346 17 5 C 1S 0.00342 0.04064 0.19639 0.33740 0.36094 18 1PX -0.00975 -0.03988 -0.03150 0.10046 -0.07056 19 1PY -0.00593 -0.01145 -0.08253 -0.09922 0.01404 20 1PZ -0.00006 0.00281 0.00733 -0.02047 0.01704 21 6 C 1S -0.00085 0.00692 0.15999 0.45009 0.10010 22 1PX -0.00229 -0.01091 -0.07347 -0.09665 -0.07525 23 1PY -0.00088 -0.00106 -0.02708 -0.05825 0.13387 24 1PZ 0.00003 0.00127 0.01595 0.02128 0.01678 25 7 H 1S 0.14011 -0.09929 0.00488 0.02051 0.01278 26 8 H 1S -0.00110 -0.00012 0.04492 0.15491 -0.09285 27 9 H 1S 0.01056 -0.00472 0.07844 0.07451 -0.15046 28 10 C 1S 0.42881 -0.12390 0.12571 -0.09642 -0.06970 29 1PX -0.14247 0.12270 0.25127 -0.14634 -0.17543 30 1PY 0.10091 0.10564 0.09868 -0.10460 -0.06875 31 1PZ -0.17498 0.10117 0.06036 -0.07785 -0.03681 32 11 C 1S 0.08563 0.35414 0.01931 -0.01935 0.33310 33 1PX -0.01214 -0.06667 0.14921 -0.03745 0.15569 34 1PY -0.06791 -0.13879 -0.03962 0.03338 0.00758 35 1PZ -0.01174 -0.07153 0.03440 -0.03349 0.02209 36 12 H 1S 0.00053 0.01613 0.05366 0.11074 0.17318 37 13 H 1S -0.00085 -0.00014 0.03941 0.15313 0.03929 38 14 S 1S 0.48060 0.37458 -0.03245 -0.04554 -0.13552 39 1PX 0.00689 0.01199 0.29663 -0.14715 0.07788 40 1PY -0.19846 0.36185 -0.10671 0.05987 0.02046 41 1PZ 0.08748 0.03074 0.09603 -0.09037 0.06110 42 1D 0 -0.03688 -0.02106 0.01953 -0.01642 0.00659 43 1D+1 0.00930 0.01721 0.01385 -0.00940 -0.00972 44 1D-1 -0.02369 0.00547 0.00208 0.00227 0.02593 45 1D+2 -0.05329 -0.00927 0.04870 -0.02431 -0.00196 46 1D-2 0.00034 -0.03224 0.00669 -0.00085 0.05548 47 15 H 1S 0.01290 0.09554 -0.00373 0.01089 0.15802 48 16 H 1S 0.06661 0.20429 -0.05144 0.00334 0.07949 49 17 H 1S 0.22370 -0.02280 -0.01792 -0.02077 0.00268 50 18 O 1S 0.46228 -0.31100 -0.26114 0.22763 0.16457 51 1PX 0.18783 -0.08368 0.05103 -0.02531 -0.01472 52 1PY 0.15055 0.03725 -0.02052 -0.03017 -0.08407 53 1PZ 0.18141 -0.08860 -0.03430 0.00990 0.05736 54 19 O 1S 0.06059 0.43194 -0.38652 0.23912 -0.23898 55 1PX 0.04652 0.19263 -0.04958 0.01555 0.02744 56 1PY -0.06313 -0.11277 0.08593 -0.03576 0.10567 57 1PZ 0.03525 0.11994 -0.04088 0.00177 0.03885 6 7 8 9 10 O O O O O Eigenvalues -- -0.94899 -0.89949 -0.86936 -0.78947 -0.76990 1 1 C 1S -0.07939 -0.29407 0.25148 -0.08998 0.15482 2 1PX 0.06033 0.03919 0.15157 -0.17252 0.05478 3 1PY 0.10685 0.13782 0.11356 -0.19172 0.00813 4 1PZ -0.01426 -0.00753 -0.02920 0.04796 -0.00846 5 2 C 1S -0.23693 -0.18477 -0.19522 0.26266 -0.17364 6 1PX 0.00662 -0.20096 0.15224 0.03837 0.14646 7 1PY 0.02765 -0.01152 -0.01093 -0.07573 0.11321 8 1PZ -0.00650 0.04708 -0.02290 0.02244 -0.02299 9 3 C 1S -0.06341 0.14642 -0.18069 -0.07143 -0.03188 10 1PX -0.06769 -0.09920 -0.19322 0.11736 0.00802 11 1PY 0.12458 -0.11655 -0.03066 -0.07611 0.29977 12 1PZ -0.01646 0.03573 0.09240 0.08256 0.04255 13 4 C 1S -0.02524 -0.10401 -0.22709 0.00367 0.30658 14 1PX 0.09832 0.16018 -0.13582 0.16820 0.04572 15 1PY -0.07003 -0.06012 0.02718 0.12629 -0.12378 16 1PZ -0.02885 -0.02405 0.06184 0.03637 -0.00877 17 5 C 1S 0.16871 0.27818 -0.12928 0.23995 -0.09631 18 1PX 0.08292 0.13708 0.18362 -0.09053 -0.20111 19 1PY -0.03204 -0.00624 -0.00876 0.08959 -0.11862 20 1PZ -0.01854 -0.02771 -0.03423 0.03937 0.04558 21 6 C 1S 0.18217 0.20070 0.30189 -0.22566 -0.11961 22 1PX -0.03582 -0.07269 0.12168 -0.15668 -0.00475 23 1PY 0.07049 0.19259 -0.09271 0.12310 -0.18694 24 1PZ 0.00738 0.01694 -0.02470 0.04108 0.00228 25 7 H 1S -0.27152 0.18513 0.01532 -0.05611 0.08690 26 8 H 1S -0.03726 -0.15205 0.15589 -0.07368 0.09544 27 9 H 1S -0.12738 -0.06667 -0.08786 0.16005 -0.14901 28 10 C 1S -0.21692 0.28663 0.19094 0.08247 0.05040 29 1PX 0.01801 0.14207 -0.06154 -0.18546 -0.21877 30 1PY 0.29401 -0.11153 0.08600 0.11304 -0.08988 31 1PZ 0.01814 0.06884 0.23111 0.29830 0.12305 32 11 C 1S -0.30483 -0.23655 0.10648 -0.02996 -0.26454 33 1PX 0.05891 -0.08935 -0.11107 0.00339 0.18564 34 1PY -0.04860 0.01559 0.01245 0.04856 -0.21513 35 1PZ 0.00058 -0.04843 0.08095 0.06859 -0.05161 36 12 H 1S 0.05917 0.12476 -0.05769 0.16023 -0.12368 37 13 H 1S 0.07996 0.09661 0.17724 -0.15742 -0.10184 38 14 S 1S 0.34357 -0.09551 0.00045 0.00347 -0.02656 39 1PX -0.09544 0.00240 -0.00856 -0.23034 0.02518 40 1PY -0.15870 0.07182 -0.01293 -0.04000 0.14629 41 1PZ -0.09531 0.00421 0.24280 0.17652 0.04328 42 1D 0 -0.00544 0.00120 0.03510 0.02641 0.01021 43 1D+1 0.01527 0.00472 -0.01683 -0.02256 0.00966 44 1D-1 -0.00205 -0.05135 -0.02046 -0.03916 -0.05225 45 1D+2 0.01329 0.00446 0.00445 0.00850 0.04570 46 1D-2 0.01864 -0.08502 0.00632 0.02352 -0.01083 47 15 H 1S -0.15694 -0.09583 0.04355 0.01350 -0.23878 48 16 H 1S -0.14685 -0.06940 0.13136 0.03968 -0.17933 49 17 H 1S -0.00651 0.03953 0.20497 0.27894 0.11587 50 18 O 1S -0.05812 -0.20384 -0.29738 -0.17596 -0.05020 51 1PX -0.12516 0.12904 -0.03795 -0.23465 -0.07443 52 1PY 0.38376 -0.18285 0.02908 0.17357 -0.19369 53 1PZ -0.18913 0.12665 0.21949 0.25615 0.24370 54 19 O 1S -0.12380 0.35549 -0.19802 -0.01923 0.12571 55 1PX -0.06822 -0.02908 -0.00083 -0.10101 -0.06249 56 1PY -0.17036 -0.02428 0.05788 -0.05433 -0.14018 57 1PZ -0.10559 -0.03590 0.12249 0.04525 -0.14267 11 12 13 14 15 O O O O O Eigenvalues -- -0.72789 -0.68076 -0.63379 -0.61582 -0.60073 1 1 C 1S 0.16656 0.16362 -0.07038 -0.01811 0.10398 2 1PX 0.10651 0.11474 0.16484 -0.21651 0.15009 3 1PY -0.19377 0.00643 0.14091 0.30076 0.04289 4 1PZ -0.03579 -0.02121 -0.01359 0.03821 0.00430 5 2 C 1S -0.00430 -0.18077 0.06796 -0.01561 -0.12594 6 1PX 0.19208 0.06574 -0.25567 -0.08732 -0.05532 7 1PY -0.19105 0.12316 -0.11007 0.24991 0.09218 8 1PZ -0.07402 -0.00768 0.10270 0.00224 0.07199 9 3 C 1S -0.24093 0.09018 0.12149 -0.08238 0.08000 10 1PX -0.23628 -0.12988 0.08445 0.13570 -0.01482 11 1PY -0.15307 0.01750 -0.15577 -0.16472 -0.11708 12 1PZ -0.04708 0.04851 0.09441 -0.08567 0.13513 13 4 C 1S -0.01777 0.06415 0.14062 -0.06886 0.00654 14 1PX -0.03835 0.19254 -0.12842 0.10988 0.15775 15 1PY 0.31536 0.04345 0.17727 0.17374 0.05676 16 1PZ -0.06992 0.01249 0.09733 -0.08398 0.17387 17 5 C 1S 0.15201 0.04039 -0.16011 -0.08193 0.09237 18 1PX -0.10474 -0.20872 -0.07932 -0.09664 -0.11934 19 1PY 0.20566 0.00304 0.03755 -0.24621 0.03888 20 1PZ 0.00159 0.06107 0.04467 -0.00153 0.10973 21 6 C 1S -0.11465 -0.13278 0.15706 0.03561 -0.09206 22 1PX 0.02661 -0.02867 0.32265 -0.18187 -0.05285 23 1PY 0.01465 -0.18177 -0.04293 -0.25364 -0.14843 24 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0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.60349 52 1PY 0.00000 1.49943 53 1PZ 0.00000 0.00000 1.65203 54 19 O 1S 0.00000 0.00000 0.00000 1.85817 55 1PX 0.00000 0.00000 0.00000 0.00000 1.38303 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.45484 57 1PZ 0.00000 1.81846 Gross orbital populations: 1 1 1 C 1S 1.10817 2 1PX 1.01602 3 1PY 0.98349 4 1PZ 0.89844 5 2 C 1S 1.10720 6 1PX 0.98610 7 1PY 1.07730 8 1PZ 1.10583 9 3 C 1S 1.06564 10 1PX 0.92036 11 1PY 0.91182 12 1PZ 0.85164 13 4 C 1S 1.06132 14 1PX 0.98146 15 1PY 0.99944 16 1PZ 1.23528 17 5 C 1S 1.10490 18 1PX 0.93771 19 1PY 1.04253 20 1PZ 0.89861 21 6 C 1S 1.10425 22 1PX 1.06683 23 1PY 1.00162 24 1PZ 1.10485 25 7 H 1S 0.66245 26 8 H 1S 0.86014 27 9 H 1S 0.83766 28 10 C 1S 1.02044 29 1PX 1.07445 30 1PY 1.19212 31 1PZ 1.15552 32 11 C 1S 1.08270 33 1PX 0.92222 34 1PY 1.07779 35 1PZ 1.05336 36 12 H 1S 0.86314 37 13 H 1S 0.84017 38 14 S 1S 1.91500 39 1PX 1.08344 40 1PY 0.70302 41 1PZ 1.49744 42 1D 0 0.08169 43 1D+1 0.02540 44 1D-1 0.08650 45 1D+2 0.11340 46 1D-2 0.16041 47 15 H 1S 0.81234 48 16 H 1S 0.72669 49 17 H 1S 0.61371 50 18 O 1S 1.69855 51 1PX 1.60349 52 1PY 1.49943 53 1PZ 1.65203 54 19 O 1S 1.85817 55 1PX 1.38303 56 1PY 1.45484 57 1PZ 1.81846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.006112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.276436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.749453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.277495 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.983760 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277539 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.662452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837662 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.442521 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136067 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863145 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.840169 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 5.666295 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.812342 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.726693 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.613713 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.453498 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 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 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.514509 Mulliken charges: 1 1 C -0.006112 2 C -0.276436 3 C 0.250547 4 C -0.277495 5 C 0.016240 6 C -0.277539 7 H 0.337548 8 H 0.139861 9 H 0.162338 10 C -0.442521 11 C -0.136067 12 H 0.136855 13 H 0.159831 14 S 0.333705 15 H 0.187658 16 H 0.273307 17 H 0.386287 18 O -0.453498 19 O -0.514509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.133749 2 C -0.114098 3 C 0.250547 4 C -0.277495 5 C 0.153095 6 C -0.117708 10 C 0.281314 11 C 0.324898 14 S 0.333705 18 O -0.453498 19 O -0.514509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9200 Y= -0.4969 Z= 2.0436 Tot= 2.8477 N-N= 3.655229242655D+02 E-N=-6.540807731482D+02 KE=-3.541323570970D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.595231 -1.367611 2 O -1.341351 -1.151264 3 O -1.146092 -1.057201 4 O -1.048870 -1.010545 5 O -0.994479 -0.961442 6 O -0.948990 -0.823714 7 O -0.899490 -0.836489 8 O -0.869360 -0.820708 9 O -0.789470 -0.725500 10 O -0.769903 -0.714680 11 O -0.727894 -0.663297 12 O -0.680762 -0.585737 13 O -0.633794 -0.565012 14 O -0.615823 -0.567575 15 O -0.600728 -0.513439 16 O -0.561885 -0.494494 17 O -0.549889 -0.465768 18 O -0.538273 -0.494801 19 O -0.518610 -0.470532 20 O -0.483706 -0.443176 21 O -0.479177 -0.446913 22 O -0.459260 -0.439391 23 O -0.436893 -0.341850 24 O -0.406277 -0.336371 25 O -0.394827 -0.331078 26 O -0.369038 -0.313548 27 O -0.358775 -0.298519 28 O -0.329326 -0.284065 29 O -0.261123 -0.181898 30 V -0.034931 -0.262931 31 V 0.003284 -0.273900 32 V 0.038124 -0.112151 33 V 0.041525 -0.164569 34 V 0.073449 -0.110913 35 V 0.082765 -0.215782 36 V 0.106069 -0.143112 37 V 0.119317 -0.178282 38 V 0.127918 -0.189369 39 V 0.137076 -0.235569 40 V 0.152487 -0.237212 41 V 0.154276 -0.190027 42 V 0.163573 -0.210854 43 V 0.171668 -0.234935 44 V 0.183664 -0.206365 45 V 0.188331 -0.232261 46 V 0.189857 -0.204938 47 V 0.196415 -0.241829 48 V 0.202995 -0.254676 49 V 0.206530 -0.252444 50 V 0.213669 -0.226665 51 V 0.218976 -0.212078 52 V 0.222931 -0.223742 53 V 0.303972 -0.126108 54 V 0.309246 -0.121894 55 V 0.314218 -0.124419 56 V 0.317541 -0.072199 57 V 0.319842 -0.097758 Total kinetic energy from orbitals=-3.541323570970D+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 -0.005483110 -0.037710464 -0.001871283 2 6 0.027879469 0.011300932 0.020586899 3 6 -0.259266550 -0.117620505 -0.067604925 4 6 -0.216402488 -0.060294677 -0.024282309 5 6 0.036298184 0.013775874 0.024461386 6 6 -0.026229033 0.026543083 -0.011317363 7 1 -0.102447524 0.115446335 0.029886482 8 1 -0.000577683 0.000445189 -0.001078893 9 1 0.000332893 -0.000782701 -0.000603791 10 6 -0.498182867 0.262576137 0.385878066 11 6 0.056160978 -0.170704257 0.083071287 12 1 0.000775449 -0.000635921 -0.000833069 13 1 0.001159278 0.000630376 -0.000127749 14 16 0.254581105 -0.203508833 -0.252634678 15 1 -0.001853076 -0.012874541 -0.003206432 16 1 -0.010734333 -0.024905799 0.143247840 17 1 0.013731616 0.016920238 0.245707792 18 8 0.537364968 0.317129479 -0.473740651 19 8 0.192892725 -0.135729945 -0.095538608 ------------------------------------------------------------------- Cartesian Forces: Max 0.537364968 RMS 0.167745418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.816949175 RMS 0.150587801 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01217 0.01575 0.01674 0.01828 0.01907 Eigenvalues --- 0.02025 0.02057 0.02087 0.02184 0.02389 Eigenvalues --- 0.02398 0.02705 0.03451 0.04572 0.05364 Eigenvalues --- 0.05860 0.06819 0.07373 0.08710 0.12206 Eigenvalues --- 0.12946 0.13898 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.21960 0.22000 0.22340 0.22502 Eigenvalues --- 0.24216 0.25670 0.32579 0.34739 0.34794 Eigenvalues --- 0.34899 0.35083 0.35386 0.35411 0.35525 Eigenvalues --- 0.35541 0.35682 0.36488 0.37889 0.46154 Eigenvalues --- 0.48052 0.51661 0.53260 0.68545 0.94181 Eigenvalues --- 1.06543 RFO step: Lambda=-1.39748508D+00 EMin= 1.21712298D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05385493 RMS(Int)= 0.00201226 Iteration 2 RMS(Cart)= 0.00185733 RMS(Int)= 0.00093660 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00093656 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00093656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55904 0.01893 0.00000 0.00367 0.00365 2.56268 R2 2.73630 -0.02621 0.00000 -0.00549 -0.00551 2.73079 R3 2.05540 0.00108 0.00000 0.00023 0.00023 2.05563 R4 2.75657 -0.01958 0.00000 -0.00420 -0.00422 2.75235 R5 2.06101 -0.00077 0.00000 -0.00017 -0.00017 2.06084 R6 2.75795 0.02947 0.00000 0.00018 -0.00143 2.75652 R7 2.58985 0.27662 0.00000 0.05197 0.05080 2.64064 R8 2.76109 -0.02815 0.00000 -0.00600 -0.00597 2.75511 R9 2.59229 0.17870 0.00000 0.03215 0.03163 2.62391 R10 2.55919 0.01939 0.00000 0.00381 0.00382 2.56301 R11 2.05839 0.00070 0.00000 0.00015 0.00015 2.05854 R12 2.06011 -0.00115 0.00000 -0.00025 -0.00025 2.05986 R13 2.04806 0.11319 0.00000 0.02431 0.02431 2.07237 R14 2.83459 0.81695 0.00000 0.14785 0.14911 2.98370 R15 2.04830 0.16237 0.00000 0.03487 0.03487 2.08318 R16 3.35425 0.30549 0.00000 0.07256 0.07407 3.42832 R17 2.04582 0.01200 0.00000 0.00257 0.00257 2.04839 R18 2.05053 0.07089 0.00000 0.01524 0.01524 2.06577 R19 2.74764 0.41258 0.00000 0.06639 0.06639 2.81403 R20 2.69827 0.23044 0.00000 0.03522 0.03522 2.73350 A1 2.09760 0.00135 0.00000 -0.00013 -0.00027 2.09733 A2 2.12715 -0.00085 0.00000 0.00002 0.00009 2.12724 A3 2.05844 -0.00048 0.00000 0.00011 0.00018 2.05862 A4 2.12387 0.00267 0.00000 0.00013 0.00000 2.12387 A5 2.11723 -0.00164 0.00000 -0.00013 -0.00006 2.11717 A6 2.04203 -0.00106 0.00000 -0.00001 0.00006 2.04209 A7 2.06222 -0.00543 0.00000 -0.00022 0.00012 2.06234 A8 2.10300 -0.02083 0.00000 -0.00329 -0.00265 2.10035 A9 2.11019 0.03134 0.00000 0.00463 0.00358 2.11377 A10 2.05097 -0.00108 0.00000 0.00048 0.00056 2.05154 A11 2.12250 0.03538 0.00000 0.00470 0.00434 2.12684 A12 2.10309 -0.03111 0.00000 -0.00453 -0.00434 2.09875 A13 2.12248 0.00501 0.00000 0.00072 0.00066 2.12314 A14 2.04209 -0.00252 0.00000 -0.00037 -0.00034 2.04175 A15 2.11844 -0.00242 0.00000 -0.00034 -0.00031 2.11813 A16 2.10880 -0.00219 0.00000 -0.00090 -0.00100 2.10780 A17 2.05332 0.00126 0.00000 0.00049 0.00054 2.05386 A18 2.12107 0.00093 0.00000 0.00041 0.00046 2.12153 A19 2.13128 -0.06119 0.00000 -0.01771 -0.01824 2.11303 A20 1.30777 0.09558 0.00000 0.02751 0.02771 1.33548 A21 2.16451 0.05388 0.00000 0.01466 0.01401 2.17852 A22 2.40038 -0.02973 0.00000 -0.00748 -0.00669 2.39370 A23 1.97807 -0.01506 0.00000 -0.00286 -0.00265 1.97543 A24 1.21394 0.08412 0.00000 0.01983 0.01918 1.23313 A25 1.24949 0.15225 0.00000 0.03548 0.03613 1.28562 A26 2.12652 -0.08232 0.00000 -0.02131 -0.02214 2.10438 A27 2.14659 0.08212 0.00000 0.02004 0.02009 2.16668 A28 2.61604 -0.13023 0.00000 -0.02697 -0.02663 2.58942 A29 1.25897 0.06485 0.00000 0.01443 0.01386 1.27283 A30 1.94797 -0.02665 0.00000 -0.00552 -0.00500 1.94298 A31 2.14839 -0.38394 0.00000 -0.08718 -0.08580 2.06258 A32 0.78379 0.59864 0.00000 0.13996 0.14021 0.92400 A33 2.74869 0.08748 0.00000 0.02240 0.02436 2.77305 A34 2.85620 0.26792 0.00000 0.06590 0.06938 2.92557 A35 0.98738 0.35083 0.00000 0.07866 0.07775 1.06513 A36 2.24678 -0.39230 0.00000 -0.08930 -0.09296 2.15382 D1 -0.02036 0.01218 0.00000 0.00259 0.00243 -0.01793 D2 3.13282 0.01524 0.00000 0.00287 0.00274 3.13557 D3 3.12332 0.00278 0.00000 0.00084 0.00077 3.12409 D4 -0.00668 0.00584 0.00000 0.00111 0.00108 -0.00559 D5 -0.00497 -0.00265 0.00000 -0.00023 -0.00026 -0.00523 D6 3.13746 -0.00770 0.00000 -0.00143 -0.00133 3.13613 D7 3.13461 0.00638 0.00000 0.00145 0.00134 3.13594 D8 -0.00615 0.00133 0.00000 0.00026 0.00027 -0.00588 D9 0.02976 -0.00820 0.00000 -0.00245 -0.00222 0.02753 D10 3.03899 0.03734 0.00000 0.00751 0.00721 3.04619 D11 -3.12295 -0.01114 0.00000 -0.00271 -0.00253 -3.12548 D12 -0.11372 0.03440 0.00000 0.00724 0.00690 -0.10682 D13 -0.01451 -0.00490 0.00000 0.00005 -0.00004 -0.01455 D14 3.00420 0.02224 0.00000 0.00563 0.00502 3.00922 D15 -3.02317 -0.04649 0.00000 -0.00932 -0.00905 -3.03221 D16 -0.00446 -0.01935 0.00000 -0.00374 -0.00399 -0.00845 D17 -0.10148 0.07993 0.00000 0.02183 0.02162 -0.07987 D18 -2.49489 0.07271 0.00000 0.01848 0.01752 -2.47737 D19 2.88395 -0.10784 0.00000 -0.02770 -0.02806 2.85589 D20 2.90407 0.12379 0.00000 0.03166 0.03104 2.93512 D21 0.51067 0.11657 0.00000 0.02831 0.02695 0.53762 D22 -0.39367 -0.06398 0.00000 -0.01787 -0.01863 -0.41231 D23 -0.00965 0.01438 0.00000 0.00223 0.00212 -0.00754 D24 -3.13173 0.01045 0.00000 0.00171 0.00157 -3.13016 D25 -3.02980 -0.01733 0.00000 -0.00397 -0.00349 -3.03329 D26 0.13131 -0.02126 0.00000 -0.00448 -0.00404 0.12727 D27 -0.42948 -0.15659 0.00000 -0.03174 -0.03063 -0.46010 D28 -3.04843 -0.06181 0.00000 -0.01299 -0.01243 -3.06086 D29 0.49585 0.02802 0.00000 0.00945 0.01023 0.50608 D30 2.58561 -0.12639 0.00000 -0.02561 -0.02507 2.56054 D31 -0.03335 -0.03160 0.00000 -0.00687 -0.00687 -0.04022 D32 -2.77224 0.05822 0.00000 0.01557 0.01578 -2.75646 D33 0.02002 -0.01093 0.00000 -0.00221 -0.00205 0.01798 D34 -3.12244 -0.00568 0.00000 -0.00097 -0.00094 -3.12338 D35 3.14124 -0.00682 0.00000 -0.00168 -0.00147 3.13977 D36 -0.00122 -0.00157 0.00000 -0.00044 -0.00036 -0.00158 D37 -0.94161 0.13964 0.00000 0.03258 0.02978 -0.91183 D38 2.45145 -0.17717 0.00000 -0.04386 -0.04259 2.40886 D39 -2.36700 0.08999 0.00000 0.02318 0.02303 -2.34397 D40 -3.06066 0.13660 0.00000 0.03148 0.02902 -3.03164 D41 0.33240 -0.18021 0.00000 -0.04496 -0.04335 0.28905 D42 1.79714 0.08695 0.00000 0.02208 0.02227 1.81941 D43 1.43113 0.06778 0.00000 0.01417 0.01238 1.44352 D44 -1.45899 -0.24903 0.00000 -0.06227 -0.05998 -1.51898 D45 0.00574 0.01813 0.00000 0.00477 0.00564 0.01138 D46 0.95877 -0.16220 0.00000 -0.03600 -0.03331 0.92545 D47 1.63254 0.06179 0.00000 0.01787 0.01804 1.65058 D48 -2.65398 0.05958 0.00000 0.01727 0.01775 -2.63623 D49 3.09332 -0.14814 0.00000 -0.03486 -0.03302 3.06030 D50 -2.51609 0.07585 0.00000 0.01901 0.01834 -2.49775 D51 -0.51943 0.07364 0.00000 0.01842 0.01805 -0.50138 D52 -1.40186 -0.09796 0.00000 -0.02277 -0.02149 -1.42334 D53 -0.72808 0.12603 0.00000 0.03110 0.02987 -0.69822 D54 1.26858 0.12382 0.00000 0.03051 0.02958 1.29816 Item Value Threshold Converged? Maximum Force 0.816949 0.000450 NO RMS Force 0.150588 0.000300 NO Maximum Displacement 0.308393 0.001800 NO RMS Displacement 0.054285 0.001200 NO Predicted change in Energy=-5.052492D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.175103 0.629847 -0.346003 2 6 0 -2.300453 1.558382 0.114273 3 6 0 -1.059356 1.178996 0.775393 4 6 0 -0.754214 -0.241600 0.904112 5 6 0 -1.726681 -1.190649 0.375705 6 6 0 -2.879426 -0.777869 -0.207655 7 1 0 -0.272268 3.206124 0.865704 8 1 0 -4.110380 0.909619 -0.825880 9 1 0 -2.502251 2.625455 0.014599 10 6 0 -0.125545 2.153687 1.136798 11 6 0 0.472088 -0.687759 1.378557 12 1 0 -1.494805 -2.249235 0.486493 13 1 0 -3.613173 -1.489032 -0.587171 14 16 0 0.770359 0.947468 0.651676 15 1 0 0.704523 -1.746366 1.395791 16 1 0 1.096175 -0.132209 2.083450 17 1 0 0.699308 2.000680 1.851938 18 8 0 0.974703 2.392651 0.356431 19 8 0 1.842060 -0.024036 0.654667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356113 0.000000 3 C 2.456722 1.456481 0.000000 4 C 2.860579 2.500927 1.458689 0.000000 5 C 2.435774 2.820413 2.494051 1.457944 0.000000 6 C 1.445071 2.428356 2.847519 2.457669 1.356288 7 H 4.065942 2.719051 2.176444 3.481457 4.656933 8 H 1.087794 2.140237 3.456210 3.947407 3.396608 9 H 2.136636 1.090551 2.180137 3.473740 3.910825 10 C 3.717606 2.475919 1.397368 2.487322 3.785166 11 C 4.244078 3.785570 2.488754 1.388514 2.468440 12 H 3.435923 3.909675 3.467831 2.180248 1.089333 13 H 2.177089 3.391458 3.936616 3.457407 2.138929 14 S 4.082024 3.176776 1.848449 1.949854 3.298926 15 H 4.871523 4.646884 3.471873 2.152669 2.694467 16 H 4.972604 4.274674 2.841933 2.196985 3.464853 17 H 4.660600 3.494807 2.219687 2.835299 4.271916 18 O 4.563090 3.388406 2.405386 3.198185 4.487526 19 O 5.157600 4.467269 3.143259 2.617288 3.764933 6 7 8 9 10 6 C 0.000000 7 H 4.880734 0.000000 8 H 2.178317 4.781892 0.000000 9 H 3.431366 2.456497 2.497314 0.000000 10 C 4.240924 1.096651 4.612886 2.670323 0.000000 11 C 3.709020 3.997425 5.330118 4.656657 2.913662 12 H 2.136337 5.603511 4.306032 5.000023 4.656554 13 H 1.090033 5.942809 2.461244 4.304100 5.329637 14 S 4.127489 2.496879 5.099628 3.732490 1.578908 15 H 4.043973 5.075655 5.930714 5.594989 3.995811 16 H 4.633729 3.807887 6.054570 4.983324 2.759360 17 H 4.976906 1.835678 5.611971 3.743813 1.102369 18 O 5.022420 1.573542 5.427275 3.501465 1.369899 19 O 4.858425 3.866375 6.204456 5.128599 2.974290 11 12 13 14 15 11 C 0.000000 12 H 2.665080 0.000000 13 H 4.603855 2.493621 0.000000 14 S 1.814191 3.921373 5.165911 0.000000 15 H 1.083962 2.432436 4.758242 2.795493 0.000000 16 H 1.093158 3.707459 5.581321 1.822590 1.797712 17 H 2.739237 4.973967 6.060102 1.598415 3.774712 18 O 3.284249 5.259515 6.083294 1.489121 4.276065 19 O 1.685636 4.014282 5.783420 1.446504 2.193097 16 17 18 19 16 H 0.000000 17 H 2.181815 0.000000 18 O 3.061416 1.570359 0.000000 19 O 1.615385 2.615113 2.584885 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 2.697901 -0.798934 -0.226254 2 6 0 1.528063 -1.418270 0.068614 3 6 0 0.322776 -0.665216 0.387249 4 6 0 0.390690 0.791381 0.348716 5 6 0 1.672525 1.397831 0.010017 6 6 0 2.769166 0.644142 -0.252372 7 1 0 -0.980798 -2.407878 0.414342 8 1 0 3.603898 -1.358263 -0.448999 9 1 0 1.451960 -2.505988 0.088088 10 6 0 -0.893768 -1.326566 0.575067 11 6 0 -0.742624 1.581805 0.485833 12 1 0 1.715718 2.486198 -0.005370 13 1 0 3.730895 1.099377 -0.489037 14 16 0 -1.306220 -0.006257 -0.186259 15 1 0 -0.679843 2.658728 0.379683 16 1 0 -1.629480 1.289400 1.054147 17 1 0 -1.780752 -0.887155 1.060243 18 8 0 -1.823294 -1.381335 -0.429724 19 8 0 -2.051762 1.192417 -0.502047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1878566 1.0163850 0.7396225 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 359.6532505877 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000906 -0.004894 0.001372 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.595142282132 A.U. after 26 cycles NFock= 25 Conv=0.71D-08 -V/T= 1.0170 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 -0.001495374 -0.021615871 -0.000491007 2 6 0.017675642 0.008151840 0.012304715 3 6 -0.154128809 -0.077704584 -0.054810052 4 6 -0.146175010 -0.052617216 -0.001100981 5 6 0.022035611 0.010739040 0.014276160 6 6 -0.015470684 0.013801649 -0.006944936 7 1 -0.052082526 0.049870713 0.027141516 8 1 -0.000414520 0.000566919 -0.000663266 9 1 0.000059462 -0.000815607 -0.000435543 10 6 -0.155092630 0.249992386 0.150567632 11 6 0.011327951 -0.120525080 0.068810046 12 1 0.000422617 -0.000541272 -0.000441083 13 1 0.001049204 0.000542345 0.000253952 14 16 0.207684322 -0.148303130 -0.188977917 15 1 0.003661939 -0.005846478 -0.007376867 16 1 -0.013847409 -0.025310602 0.100634861 17 1 -0.016411228 0.036368997 0.153273248 18 8 0.162892456 0.164239639 -0.191207087 19 8 0.128308986 -0.080993691 -0.074813390 ------------------------------------------------------------------- Cartesian Forces: Max 0.249992386 RMS 0.088797272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.463257875 RMS 0.076027814 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.71D-01 DEPred=-5.05D-01 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0089D+00 Trust test= 7.35D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.604 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09614112 RMS(Int)= 0.01245877 Iteration 2 RMS(Cart)= 0.01793231 RMS(Int)= 0.00449120 Iteration 3 RMS(Cart)= 0.00026552 RMS(Int)= 0.00447526 Iteration 4 RMS(Cart)= 0.00000466 RMS(Int)= 0.00447526 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00447526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56268 0.01114 0.00729 0.00000 0.00714 2.56982 R2 2.73079 -0.01354 -0.01102 0.00000 -0.01112 2.71967 R3 2.05563 0.00079 0.00047 0.00000 0.00047 2.05610 R4 2.75235 -0.01365 -0.00843 0.00000 -0.00849 2.74386 R5 2.06084 -0.00077 -0.00033 0.00000 -0.00033 2.06051 R6 2.75652 0.04414 -0.00285 0.00000 -0.01224 2.74429 R7 2.64064 0.19069 0.10160 0.00000 0.09494 2.73558 R8 2.75511 -0.01957 -0.01195 0.00000 -0.01180 2.74332 R9 2.62391 0.11971 0.06325 0.00000 0.05992 2.68383 R10 2.56301 0.01066 0.00764 0.00000 0.00769 2.57070 R11 2.05854 0.00057 0.00030 0.00000 0.00030 2.05884 R12 2.05986 -0.00115 -0.00050 0.00000 -0.00050 2.05937 R13 2.07237 0.04812 0.04862 0.00000 0.04862 2.12099 R14 2.98370 0.46326 0.29823 0.00000 0.30510 3.28880 R15 2.08318 0.08211 0.06975 0.00000 0.06975 2.15292 R16 3.42832 0.21783 0.14815 0.00000 0.15667 3.58499 R17 2.04839 0.00638 0.00515 0.00000 0.00515 2.05354 R18 2.06577 0.04412 0.03048 0.00000 0.03048 2.09624 R19 2.81403 0.21966 0.13279 0.00000 0.13279 2.94682 R20 2.73350 0.14931 0.07044 0.00000 0.07044 2.80394 A1 2.09733 0.00403 -0.00054 0.00000 -0.00135 2.09598 A2 2.12724 -0.00240 0.00018 0.00000 0.00059 2.12782 A3 2.05862 -0.00163 0.00036 0.00000 0.00076 2.05938 A4 2.12387 0.00211 -0.00001 0.00000 -0.00077 2.12309 A5 2.11717 -0.00146 -0.00012 0.00000 0.00027 2.11744 A6 2.04209 -0.00067 0.00012 0.00000 0.00049 2.04258 A7 2.06234 -0.00774 0.00023 0.00000 0.00213 2.06447 A8 2.10035 -0.01703 -0.00531 0.00000 -0.00194 2.09841 A9 2.11377 0.02690 0.00716 0.00000 0.00143 2.11520 A10 2.05154 -0.00141 0.00113 0.00000 0.00172 2.05326 A11 2.12684 0.01638 0.00868 0.00000 0.00642 2.13326 A12 2.09875 -0.01428 -0.00868 0.00000 -0.00736 2.09139 A13 2.12314 0.00313 0.00133 0.00000 0.00098 2.12412 A14 2.04175 -0.00157 -0.00069 0.00000 -0.00053 2.04122 A15 2.11813 -0.00152 -0.00062 0.00000 -0.00043 2.11770 A16 2.10780 -0.00002 -0.00200 0.00000 -0.00261 2.10518 A17 2.05386 0.00029 0.00108 0.00000 0.00139 2.05525 A18 2.12153 -0.00027 0.00092 0.00000 0.00122 2.12275 A19 2.11303 -0.01691 -0.03648 0.00000 -0.03992 2.07311 A20 1.33548 0.01557 0.05542 0.00000 0.05605 1.39153 A21 2.17852 0.02634 0.02801 0.00000 0.02467 2.20319 A22 2.39370 0.00010 -0.01337 0.00000 -0.00857 2.38512 A23 1.97543 -0.02768 -0.00529 0.00000 -0.00429 1.97114 A24 1.23313 0.08123 0.03837 0.00000 0.03484 1.26797 A25 1.28562 0.06325 0.07227 0.00000 0.07576 1.36139 A26 2.10438 -0.03189 -0.04428 0.00000 -0.04894 2.05543 A27 2.16668 0.03906 0.04019 0.00000 0.04029 2.20697 A28 2.58942 -0.06544 -0.05325 0.00000 -0.05102 2.53839 A29 1.27283 0.05154 0.02771 0.00000 0.02387 1.29670 A30 1.94298 -0.02409 -0.00999 0.00000 -0.00690 1.93607 A31 2.06258 -0.16796 -0.17160 0.00000 -0.16310 1.89948 A32 0.92400 0.23486 0.28042 0.00000 0.27401 1.19800 A33 2.77305 0.03793 0.04872 0.00000 0.05702 2.83007 A34 2.92557 0.09199 0.13875 0.00000 0.15091 3.07648 A35 1.06513 0.15579 0.15550 0.00000 0.15139 1.21652 A36 2.15382 -0.17130 -0.18592 0.00000 -0.20268 1.95113 D1 -0.01793 0.00488 0.00486 0.00000 0.00394 -0.01399 D2 3.13557 0.00690 0.00549 0.00000 0.00474 3.14031 D3 3.12409 0.00091 0.00154 0.00000 0.00117 3.12526 D4 -0.00559 0.00293 0.00217 0.00000 0.00197 -0.00363 D5 -0.00523 -0.00156 -0.00052 0.00000 -0.00063 -0.00586 D6 3.13613 -0.00281 -0.00265 0.00000 -0.00208 3.13405 D7 3.13594 0.00226 0.00267 0.00000 0.00204 3.13798 D8 -0.00588 0.00100 0.00054 0.00000 0.00059 -0.00529 D9 0.02753 -0.00323 -0.00445 0.00000 -0.00330 0.02423 D10 3.04619 0.01815 0.01441 0.00000 0.01258 3.05878 D11 -3.12548 -0.00518 -0.00506 0.00000 -0.00407 -3.12955 D12 -0.10682 0.01620 0.01380 0.00000 0.01182 -0.09500 D13 -0.01455 -0.00186 -0.00007 0.00000 -0.00042 -0.01496 D14 3.00922 0.00371 0.01005 0.00000 0.00689 3.01611 D15 -3.03221 -0.02015 -0.01809 0.00000 -0.01621 -3.04843 D16 -0.00845 -0.01458 -0.00797 0.00000 -0.00891 -0.01735 D17 -0.07987 0.04408 0.04323 0.00000 0.04181 -0.03806 D18 -2.47737 0.03924 0.03505 0.00000 0.02987 -2.44749 D19 2.85589 -0.07391 -0.05613 0.00000 -0.05751 2.79838 D20 2.93512 0.06351 0.06209 0.00000 0.05820 2.99332 D21 0.53762 0.05867 0.05390 0.00000 0.04626 0.58389 D22 -0.41231 -0.05448 -0.03727 0.00000 -0.04112 -0.45343 D23 -0.00754 0.00529 0.00424 0.00000 0.00356 -0.00397 D24 -3.13016 0.00280 0.00313 0.00000 0.00232 -3.12784 D25 -3.03329 -0.00234 -0.00698 0.00000 -0.00452 -3.03781 D26 0.12727 -0.00483 -0.00808 0.00000 -0.00576 0.12151 D27 -0.46010 -0.07354 -0.06125 0.00000 -0.05502 -0.51512 D28 -3.06086 -0.02134 -0.02485 0.00000 -0.02158 -3.08244 D29 0.50608 0.03458 0.02046 0.00000 0.02485 0.53093 D30 2.56054 -0.06690 -0.05014 0.00000 -0.04693 2.51361 D31 -0.04022 -0.01469 -0.01374 0.00000 -0.01350 -0.05371 D32 -2.75646 0.04123 0.03157 0.00000 0.03293 -2.72353 D33 0.01798 -0.00369 -0.00409 0.00000 -0.00316 0.01482 D34 -3.12338 -0.00239 -0.00188 0.00000 -0.00165 -3.12503 D35 3.13977 -0.00110 -0.00294 0.00000 -0.00186 3.13791 D36 -0.00158 0.00021 -0.00072 0.00000 -0.00036 -0.00194 D37 -0.91183 0.04177 0.05956 0.00000 0.04599 -0.86584 D38 2.40886 -0.05716 -0.08518 0.00000 -0.08210 2.32676 D39 -2.34397 0.02818 0.04607 0.00000 0.04444 -2.29953 D40 -3.03164 0.05001 0.05804 0.00000 0.04713 -2.98451 D41 0.28905 -0.04892 -0.08670 0.00000 -0.08096 0.20809 D42 1.81941 0.03643 0.04455 0.00000 0.04558 1.86499 D43 1.44352 0.00763 0.02477 0.00000 0.01736 1.46088 D44 -1.51898 -0.09130 -0.11997 0.00000 -0.11073 -1.62971 D45 0.01138 -0.00596 0.01128 0.00000 0.01581 0.02719 D46 0.92545 -0.04531 -0.06663 0.00000 -0.05298 0.87248 D47 1.65058 -0.00092 0.03609 0.00000 0.03987 1.69045 D48 -2.63623 0.03625 0.03551 0.00000 0.03744 -2.59879 D49 3.06030 -0.04459 -0.06603 0.00000 -0.05716 3.00315 D50 -2.49775 -0.00020 0.03668 0.00000 0.03568 -2.46207 D51 -0.50138 0.03697 0.03610 0.00000 0.03325 -0.46813 D52 -1.42334 -0.01243 -0.04298 0.00000 -0.03743 -1.46077 D53 -0.69822 0.03196 0.05974 0.00000 0.05541 -0.64280 D54 1.29816 0.06913 0.05916 0.00000 0.05298 1.35114 Item Value Threshold Converged? Maximum Force 0.463258 0.000450 NO RMS Force 0.076028 0.000300 NO Maximum Displacement 0.625075 0.001800 NO RMS Displacement 0.109596 0.001200 NO Predicted change in Energy=-3.348823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212187 0.612700 -0.356433 2 6 0 -2.349342 1.546640 0.125809 3 6 0 -1.116167 1.171419 0.794207 4 6 0 -0.800574 -0.241023 0.913932 5 6 0 -1.753304 -1.192404 0.371145 6 6 0 -2.906382 -0.787603 -0.226449 7 1 0 -0.393286 3.261567 0.963124 8 1 0 -4.144544 0.888645 -0.844693 9 1 0 -2.560371 2.612717 0.037112 10 6 0 -0.171005 2.188227 1.204504 11 6 0 0.447052 -0.698464 1.415144 12 1 0 -1.511700 -2.249299 0.478803 13 1 0 -3.627875 -1.503311 -0.619903 14 16 0 0.922257 0.961946 0.630163 15 1 0 0.628109 -1.769944 1.421105 16 1 0 1.085306 -0.184584 2.162855 17 1 0 0.648112 2.069624 1.987404 18 8 0 1.305479 2.368693 0.077083 19 8 0 2.055981 0.008611 0.543965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359891 0.000000 3 C 2.455492 1.451988 0.000000 4 C 2.856317 2.493103 1.452214 0.000000 5 C 2.432305 2.813861 2.484468 1.451701 0.000000 6 C 1.439187 2.425504 2.843303 2.456348 1.360357 7 H 4.087044 2.732806 2.218064 3.526534 4.694459 8 H 1.088041 2.144197 3.455000 3.943482 3.395152 9 H 2.140049 1.090376 2.176295 3.465477 3.904085 10 C 3.763987 2.514034 1.447609 2.526271 3.824502 11 C 4.271728 3.810865 2.515089 1.420224 2.485050 12 H 3.432247 3.903256 3.457924 2.174445 1.089491 13 H 2.172490 3.390123 3.932247 3.455380 2.143095 14 S 4.264853 3.361488 2.055714 2.120332 3.444843 15 H 4.856389 4.641416 3.476653 2.153128 2.665914 16 H 5.044891 4.352413 2.925478 2.262639 3.504801 17 H 4.745325 3.567041 2.311530 2.930891 4.361183 18 O 4.866287 3.746446 2.795013 3.456356 4.703619 19 O 5.378591 4.684791 3.387812 2.891211 3.997869 6 7 8 9 10 6 C 0.000000 7 H 4.911874 0.000000 8 H 2.173724 4.792797 0.000000 9 H 3.428026 2.444333 2.501921 0.000000 10 C 4.287828 1.122378 4.655871 2.692966 0.000000 11 C 3.734741 4.073369 5.358034 4.680543 2.959619 12 H 2.139878 5.644029 4.304673 4.993396 4.692093 13 H 1.089769 5.972655 2.457424 4.302664 5.376417 14 S 4.295717 2.670163 5.277599 3.899417 1.740360 15 H 4.021450 5.154522 5.914403 5.593707 4.043837 16 H 4.691053 3.937200 6.127683 5.063066 2.850787 17 H 5.069449 1.885309 5.690786 3.793805 1.139277 18 O 5.272011 2.113786 5.722147 3.873750 1.866454 19 O 5.084540 4.093449 6.414776 5.324376 3.185358 11 12 13 14 15 11 C 0.000000 12 H 2.668058 0.000000 13 H 4.625389 2.498370 0.000000 14 S 1.897097 4.032264 5.323896 0.000000 15 H 1.086687 2.386733 4.727601 2.859255 0.000000 16 H 1.109285 3.720688 5.629996 1.921005 1.809030 17 H 2.833764 5.059028 6.152071 1.773191 3.881157 18 O 3.454671 5.424364 6.310007 1.559388 4.403810 19 O 1.961520 4.222648 5.995559 1.483782 2.443656 16 17 18 19 16 H 0.000000 17 H 2.302906 0.000000 18 O 3.304262 2.042278 0.000000 19 O 1.897457 2.883294 2.520163 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 2.775946 -0.788913 -0.297899 2 6 0 1.628533 -1.416228 0.075228 3 6 0 0.438957 -0.670982 0.446424 4 6 0 0.487356 0.779003 0.382204 5 6 0 1.735243 1.393516 -0.033231 6 6 0 2.828670 0.648395 -0.349120 7 1 0 -0.822778 -2.485126 0.638037 8 1 0 3.674373 -1.342666 -0.562512 9 1 0 1.565917 -2.503891 0.119821 10 6 0 -0.795657 -1.367676 0.739541 11 6 0 -0.665213 1.584788 0.580525 12 1 0 1.763120 2.482194 -0.064759 13 1 0 3.769362 1.111496 -0.646163 14 16 0 -1.412699 -0.001158 -0.144055 15 1 0 -0.558259 2.659553 0.460827 16 1 0 -1.536145 1.342411 1.223367 17 1 0 -1.679231 -0.953678 1.327636 18 8 0 -2.047177 -1.334738 -0.644751 19 8 0 -2.224846 1.176841 -0.536923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0950790 0.9057436 0.6906866 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 349.6374155165 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.003257 -0.011338 0.000015 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.285991166794 A.U. after 29 cycles NFock= 28 Conv=0.45D-08 -V/T= 1.0083 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 -0.000265362 -0.006641828 -0.000668225 2 6 0.012219188 0.002125978 0.007941324 3 6 -0.067564120 0.003008051 0.011357755 4 6 -0.053089141 -0.022922379 0.009482321 5 6 0.006426841 0.003097557 0.003553379 6 6 -0.002904908 0.004368051 -0.001720122 7 1 0.002130655 -0.008566722 0.002143469 8 1 0.000236913 0.000724209 0.000086871 9 1 -0.000055581 -0.000216316 -0.000141491 10 6 -0.074360250 0.048539149 0.045046519 11 6 -0.063127889 -0.030694791 0.046871343 12 1 -0.000192778 -0.000172873 -0.000572380 13 1 0.000553744 -0.000402877 0.000304779 14 16 0.207245276 -0.002993664 -0.137317364 15 1 0.010824605 0.001394861 -0.010615503 16 1 -0.015083385 -0.027402657 0.043634772 17 1 -0.031563702 0.030154845 0.048375553 18 8 0.024208711 -0.020073660 -0.028503338 19 8 0.044361183 0.026675066 -0.039259662 ------------------------------------------------------------------- Cartesian Forces: Max 0.207245276 RMS 0.042055352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176862702 RMS 0.030874988 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.223 exceeds DXMaxT= 0.505 scaled by 0.825 Quartic linear search produced a step of 1.65042. Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 1 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 2 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 3 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 4 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 5 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 6 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 7 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 8 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 9 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01233960 RMS(Int)= 0.09801966 Iteration 2 RMS(Cart)= 0.00260463 RMS(Int)= 0.09649478 Iteration 3 RMS(Cart)= 0.00253356 RMS(Int)= 0.09501358 Iteration 4 RMS(Cart)= 0.00246648 RMS(Int)= 0.09357353 Iteration 5 RMS(Cart)= 0.00083701 RMS(Int)= 0.09308584 Iteration 6 RMS(Cart)= 0.00082974 RMS(Int)= 0.09260261 Iteration 7 RMS(Cart)= 0.00082267 RMS(Int)= 0.09212371 Iteration 8 RMS(Cart)= 0.00081579 RMS(Int)= 0.09164903 Iteration 9 RMS(Cart)= 0.00080910 RMS(Int)= 0.09117846 Iteration 10 RMS(Cart)= 0.00080259 RMS(Int)= 0.09071188 Iteration 11 RMS(Cart)= 0.00079624 RMS(Int)= 0.09024920 Iteration 12 RMS(Cart)= 0.00079007 RMS(Int)= 0.08979031 Iteration 13 RMS(Cart)= 0.00078406 RMS(Int)= 0.08933510 Iteration 14 RMS(Cart)= 0.00077821 RMS(Int)= 0.08888349 Iteration 15 RMS(Cart)= 0.00077251 RMS(Int)= 0.08843537 Iteration 16 RMS(Cart)= 0.00076697 RMS(Int)= 0.08799065 Iteration 17 RMS(Cart)= 0.00076157 RMS(Int)= 0.08754925 Iteration 18 RMS(Cart)= 0.00075632 RMS(Int)= 0.08711107 Iteration 19 RMS(Cart)= 0.00075120 RMS(Int)= 0.08667603 Iteration 20 RMS(Cart)= 0.00074595 RMS(Int)= 0.08624420 Iteration 21 RMS(Cart)= 0.00074005 RMS(Int)= 0.08581599 Iteration 22 RMS(Cart)= 0.00073365 RMS(Int)= 0.08539166 Iteration 23 RMS(Cart)= 0.00072591 RMS(Int)= 0.08497198 Iteration 24 RMS(Cart)= 0.00071840 RMS(Int)= 0.08455681 Iteration 25 RMS(Cart)= 0.00071112 RMS(Int)= 0.08414598 Iteration 26 RMS(Cart)= 0.00070408 RMS(Int)= 0.08373935 Iteration 27 RMS(Cart)= 0.00069726 RMS(Int)= 0.08333676 Iteration 28 RMS(Cart)= 0.00069068 RMS(Int)= 0.08293805 Iteration 29 RMS(Cart)= 0.00068394 RMS(Int)= 0.08254323 Iteration 30 RMS(Cart)= 0.00067631 RMS(Int)= 0.08215270 Iteration 31 RMS(Cart)= 0.00066906 RMS(Int)= 0.08176606 Iteration 32 RMS(Cart)= 0.00066236 RMS(Int)= 0.08138246 Iteration 33 RMS(Cart)= 0.00065646 RMS(Int)= 0.08099867 Iteration 34 RMS(Cart)= 0.00065333 RMS(Int)= 0.51717996 Iteration 35 RMS(Cart)= 0.10149684 RMS(Int)= 0.50980935 Iteration 36 RMS(Cart)= 0.03679579 RMS(Int)= 0.49499912 Iteration 37 RMS(Cart)= 0.00372928 RMS(Int)= 0.46842165 Iteration 38 RMS(Cart)= 0.00287989 RMS(Int)= 0.43632860 Iteration 39 RMS(Cart)= 0.00354789 RMS(Int)= 0.40501620 Iteration 40 RMS(Cart)= 0.00380417 RMS(Int)= 0.37910903 Iteration 41 RMS(Cart)= 0.00226088 RMS(Int)= 0.36730505 Iteration 42 RMS(Cart)= 0.00089761 RMS(Int)= 0.36337516 Iteration 43 RMS(Cart)= 0.00070068 RMS(Int)= 0.36036660 Iteration 44 RMS(Cart)= 0.00063644 RMS(Int)= 0.35763664 Iteration 45 RMS(Cart)= 0.00060585 RMS(Int)= 0.35502454 Iteration 46 RMS(Cart)= 0.00058861 RMS(Int)= 0.35246301 Iteration 47 RMS(Cart)= 0.00057809 RMS(Int)= 0.34991251 Iteration 48 RMS(Cart)= 0.00057139 RMS(Int)= 0.34734114 Iteration 49 RMS(Cart)= 0.00055317 RMS(Int)= 0.34472376 Iteration 50 RMS(Cart)= 0.00053787 RMS(Int)= 0.34202123 Iteration 51 RMS(Cart)= 0.00052537 RMS(Int)= 0.33916055 Iteration 52 RMS(Cart)= 0.00051599 RMS(Int)= 0.33596471 Iteration 53 RMS(Cart)= 0.00051107 RMS(Int)= 0.33172958 Iteration 54 RMS(Cart)= 0.00051709 RMS(Int)= 0.04555906 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry=10 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.03629348 RMS(Int)= 0.08382469 XScale= 4.67376863 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.03627414 RMS(Int)= 0.50814721 XScale= 0.20349210 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.02901931 RMS(Int)= 0.50713167 XScale= 0.20419979 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00580386 RMS(Int)= 0.08062581 XScale= 3.49845486 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00579625 RMS(Int)= 0.42717714 XScale= 0.24325284 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00556440 RMS(Int)= 0.39781813 XScale= 0.26126891 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00111288 RMS(Int)= 0.08038676 XScale= 3.17757071 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00111220 RMS(Int)= 0.08084263 XScale= 2.75271978 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00111107 RMS(Int)= 0.08398667 XScale= 2.13489363 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00110880 RMS(Int)= 0.10907433 XScale= 1.14109328 RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00110133 RMS(Int)= 0.45340923 XScale= 0.22918903 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00106609 RMS(Int)= 0.44714296 XScale= 0.23240237 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00021322 RMS(Int)= 0.12679071 XScale= 0.91359179 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00004264 RMS(Int)= 0.11165440 XScale= 1.09918516 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00004262 RMS(Int)= 0.11456541 XScale= 1.05634120 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00004260 RMS(Int)= 0.11786705 XScale= 1.01252299 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00004257 RMS(Int)= 0.12163346 XScale= 0.96769078 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.12162955 XScale= 0.96773481 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.11857314 XScale= 1.00372898 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.11929807 XScale= 0.99489448 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.11929802 XScale= 0.99489505 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.11871631 XScale= 1.00196877 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.11886024 XScale= 1.00020693 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.11900494 XScale= 0.99844347 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.11900493 XScale= 0.99844352 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.11888911 XScale= 0.99985451 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.11891801 XScale= 0.99950203 RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.11894693 XScale= 0.99914948 RedQX1 iteration 14 Try 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.11897589 XScale= 0.99879687 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.11897589 XScale= 0.99879687 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.11895272 XScale= 0.99907897 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56982 0.00341 0.01178 0.00000 0.00307 2.57289 R2 2.71967 -0.00246 -0.01835 0.00000 -0.00474 2.71493 R3 2.05610 -0.00006 0.00077 0.00000 0.00021 2.05631 R4 2.74386 -0.01315 -0.01401 0.00000 -0.00360 2.74026 R5 2.06051 -0.00019 -0.00055 0.00000 -0.00011 2.06040 R6 2.74429 0.01240 -0.02019 0.00000 -0.00811 2.73618 R7 2.73558 0.03564 0.15669 0.00000 0.03863 2.77421 R8 2.74332 -0.00686 -0.01947 0.00000 -0.00491 2.73841 R9 2.68383 0.04062 0.09890 0.00000 0.02423 2.70806 R10 2.57070 0.00219 0.01269 0.00000 0.00330 2.57400 R11 2.05884 0.00007 0.00049 0.00000 0.00015 2.05899 R12 2.05937 -0.00021 -0.00082 0.00000 -0.00016 2.05921 R13 2.12099 -0.00908 0.08024 0.00000 0.02155 2.14254 R14 3.28880 0.17686 0.50354 0.00000 0.13371 3.42252 R15 2.15292 0.00741 0.11511 0.00000 0.03024 2.18316 R16 3.58499 0.12373 0.25857 0.00000 0.07166 3.65665 R17 2.05354 0.00037 0.00850 0.00000 0.00263 2.05617 R18 2.09624 0.00804 0.05030 0.00000 0.01344 2.10969 R19 2.94682 -0.00205 0.21915 0.00000 0.06639 3.01320 R20 2.80394 0.01904 0.11626 0.00000 0.03115 2.83509 A1 2.09598 0.00130 -0.00223 0.00000 -0.00081 2.09517 A2 2.12782 -0.00143 0.00097 0.00000 0.00038 2.12820 A3 2.05938 0.00013 0.00126 0.00000 0.00043 2.05981 A4 2.12309 -0.00134 -0.00127 0.00000 -0.00052 2.12257 A5 2.11744 0.00050 0.00045 0.00000 0.00024 2.11768 A6 2.04258 0.00084 0.00082 0.00000 0.00028 2.04287 A7 2.06447 0.00177 0.00351 0.00000 0.00140 2.06587 A8 2.09841 -0.00073 -0.00320 0.00000 0.00004 2.09845 A9 2.11520 -0.00088 0.00236 0.00000 -0.00090 2.11430 A10 2.05326 -0.00118 0.00283 0.00000 0.00100 2.05426 A11 2.13326 0.00105 0.01059 0.00000 0.00188 2.13514 A12 2.09139 0.00024 -0.01214 0.00000 -0.00263 2.08876 A13 2.12412 -0.00109 0.00162 0.00000 0.00029 2.12442 A14 2.04122 0.00104 -0.00087 0.00000 -0.00015 2.04107 A15 2.11770 0.00006 -0.00072 0.00000 -0.00013 2.11757 A16 2.10518 0.00054 -0.00431 0.00000 -0.00133 2.10385 A17 2.05525 0.00047 0.00229 0.00000 0.00070 2.05595 A18 2.12275 -0.00101 0.00202 0.00000 0.00063 2.12338 A19 2.07311 -0.01207 -0.06589 0.00000 -0.01798 2.05513 A20 1.39153 0.03498 0.09250 0.00000 0.02308 1.41461 A21 2.20319 0.01676 0.04072 0.00000 0.00983 2.21303 A22 2.38512 -0.02906 -0.01415 0.00000 -0.00152 2.38360 A23 1.97114 -0.01588 -0.00708 0.00000 -0.00236 1.96878 A24 1.26797 0.03148 0.05750 0.00000 0.01421 1.28217 A25 1.36139 0.03718 0.12504 0.00000 0.03289 1.39427 A26 2.05543 -0.01168 -0.08078 0.00000 -0.02220 2.03323 A27 2.20697 0.01531 0.06649 0.00000 0.01699 2.22396 A28 2.53839 -0.04211 -0.08421 0.00000 -0.02052 2.51787 A29 1.29670 0.02579 0.03940 0.00000 0.00894 1.30565 A30 1.93607 -0.01365 -0.01139 0.00000 -0.00206 1.93402 A31 1.89948 -0.09550 -0.26919 0.00000 -0.06593 1.83355 A32 1.19800 0.09848 0.45222 0.00000 0.10995 1.30795 A33 2.83007 0.00680 0.09411 0.00000 0.02555 2.85562 A34 3.07648 0.00411 0.24906 0.00000 0.06431 3.14080 A35 1.21652 0.09167 0.24985 0.00000 0.06309 1.27961 A36 1.95113 -0.09240 -0.33451 0.00000 -0.08930 1.86184 D1 -0.01399 0.00064 0.00651 0.00000 0.00140 -0.01259 D2 3.14031 0.00069 0.00782 0.00000 0.00178 -3.14110 D3 3.12526 0.00016 0.00193 0.00000 0.00040 3.12566 D4 -0.00363 0.00020 0.00325 0.00000 0.00078 -0.00285 D5 -0.00586 -0.00025 -0.00104 0.00000 -0.00028 -0.00614 D6 3.13405 -0.00040 -0.00343 0.00000 -0.00072 3.13333 D7 3.13798 0.00022 0.00336 0.00000 0.00069 3.13867 D8 -0.00529 0.00007 0.00097 0.00000 0.00024 -0.00505 D9 0.02423 -0.00024 -0.00545 0.00000 -0.00109 0.02315 D10 3.05878 0.00142 0.02077 0.00000 0.00464 3.06341 D11 -3.12955 -0.00028 -0.00671 0.00000 -0.00145 -3.13100 D12 -0.09500 0.00137 0.01950 0.00000 0.00427 -0.09073 D13 -0.01496 -0.00059 -0.00069 0.00000 -0.00025 -0.01521 D14 3.01611 0.00064 0.01137 0.00000 0.00215 3.01826 D15 -3.04843 -0.00227 -0.02676 0.00000 -0.00609 -3.05452 D16 -0.01735 -0.00104 -0.01470 0.00000 -0.00369 -0.02105 D17 -0.03806 0.01085 0.06900 0.00000 0.01732 -0.02074 D18 -2.44749 0.02786 0.04930 0.00000 0.01113 -2.43637 D19 2.79838 -0.03883 -0.09492 0.00000 -0.02441 2.77397 D20 2.99332 0.01272 0.09606 0.00000 0.02335 3.01667 D21 0.58389 0.02973 0.07635 0.00000 0.01716 0.60104 D22 -0.45343 -0.03696 -0.06787 0.00000 -0.01838 -0.47181 D23 -0.00397 0.00098 0.00588 0.00000 0.00130 -0.00267 D24 -3.12784 0.00037 0.00383 0.00000 0.00078 -3.12706 D25 -3.03781 -0.00028 -0.00746 0.00000 -0.00132 -3.03912 D26 0.12151 -0.00089 -0.00951 0.00000 -0.00184 0.11967 D27 -0.51512 -0.03542 -0.09080 0.00000 -0.02162 -0.53674 D28 -3.08244 -0.00350 -0.03562 0.00000 -0.00846 -3.09090 D29 0.53093 0.02703 0.04101 0.00000 0.01192 0.54285 D30 2.51361 -0.03425 -0.07746 0.00000 -0.01895 2.49466 D31 -0.05371 -0.00233 -0.02227 0.00000 -0.00579 -0.05950 D32 -2.72353 0.02821 0.05435 0.00000 0.01459 -2.70893 D33 0.01482 -0.00062 -0.00521 0.00000 -0.00108 0.01373 D34 -3.12503 -0.00046 -0.00273 0.00000 -0.00062 -3.12565 D35 3.13791 0.00003 -0.00308 0.00000 -0.00054 3.13737 D36 -0.00194 0.00018 -0.00059 0.00000 -0.00008 -0.00201 D37 -0.86584 0.01399 0.07591 0.00000 0.01506 -0.85078 D38 2.32676 0.00915 -0.13550 0.00000 -0.03513 2.29163 D39 -2.29953 0.01027 0.07334 0.00000 0.01752 -2.28201 D40 -2.98451 0.00541 0.07779 0.00000 0.01691 -2.96760 D41 0.20809 0.00057 -0.13362 0.00000 -0.03328 0.17481 D42 1.86499 0.00169 0.07522 0.00000 0.01937 1.88436 D43 1.46088 -0.00433 0.02866 0.00000 0.00592 1.46680 D44 -1.62971 -0.00917 -0.18275 0.00000 -0.04427 -1.67397 D45 0.02719 -0.00805 0.02609 0.00000 0.00838 0.03557 D46 0.87248 -0.01838 -0.08743 0.00000 -0.01733 0.85514 D47 1.69045 -0.01114 0.06580 0.00000 0.61709 2.30754 D48 -2.59879 0.00027 0.06179 0.00000 0.01642 -2.58238 D49 3.00315 -0.00938 -0.09434 0.00000 -0.02098 2.98216 D50 -2.46207 -0.00213 0.05889 0.00000 0.61344 -1.84863 D51 -0.46813 0.00928 0.05488 0.00000 0.01277 -0.45536 D52 -1.46077 0.00004 -0.06177 0.00000 -0.01373 -1.47450 D53 -0.64280 0.00728 0.09146 0.00000 0.62069 -0.02211 D54 1.35114 0.01869 0.08745 0.00000 0.02002 1.37116 Item Value Threshold Converged? Maximum Force 0.176863 0.000450 NO RMS Force 0.030875 0.000300 NO Maximum Displacement 0.265044 0.001800 NO RMS Displacement 0.046682 0.001200 NO Predicted change in Energy=-3.150421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228123 0.605859 -0.360778 2 6 0 -2.370289 1.541999 0.130629 3 6 0 -1.140624 1.168215 0.802162 4 6 0 -0.820556 -0.239116 0.918166 5 6 0 -1.764377 -1.192034 0.369480 6 6 0 -2.917755 -0.791167 -0.234132 7 1 0 -0.445280 3.281616 1.003815 8 1 0 -4.159231 0.880088 -0.852624 9 1 0 -2.585057 2.607633 0.046431 10 6 0 -0.190436 2.200928 1.233227 11 6 0 0.436186 -0.699681 1.430120 12 1 0 -1.518077 -2.248052 0.475894 13 1 0 -3.633786 -1.509026 -0.633378 14 16 0 0.989307 0.969699 0.622954 15 1 0 0.595201 -1.776080 1.430189 16 1 0 1.079716 -0.203619 2.195715 17 1 0 0.624642 2.095767 2.045176 18 8 0 1.445734 2.345622 -0.041122 19 8 0 2.148366 0.025502 0.496953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361514 0.000000 3 C 2.454858 1.450085 0.000000 4 C 2.854130 2.488826 1.447922 0.000000 5 C 2.430689 2.810537 2.479326 1.449106 0.000000 6 C 1.436679 2.424136 2.840999 2.455768 1.362103 7 H 4.094632 2.737586 2.233972 3.541711 4.707010 8 H 1.088153 2.145980 3.454465 3.941455 3.394490 9 H 2.141601 1.090316 2.174728 3.460833 3.900686 10 C 3.783205 2.530152 1.468050 2.539710 3.838690 11 C 4.282395 3.819700 2.523826 1.433045 2.491956 12 H 3.430610 3.899995 3.452506 2.172088 1.089569 13 H 2.170624 3.389526 3.929917 3.454594 2.144971 14 S 4.345897 3.443370 2.146655 2.196357 3.510001 15 H 4.847576 4.636015 3.475108 2.151463 2.652135 16 H 5.074287 4.383412 2.958687 2.290071 3.521500 17 H 4.780401 3.597465 2.349809 2.968236 4.396021 18 O 4.997389 3.903503 2.964231 3.568918 4.794624 19 O 5.475321 4.780397 3.495196 3.010305 4.099780 6 7 8 9 10 6 C 0.000000 7 H 4.922724 0.000000 8 H 2.171840 4.796576 0.000000 9 H 3.426550 2.439157 2.504144 0.000000 10 C 4.306280 1.133782 4.674049 2.703351 0.000000 11 C 3.745267 4.099932 5.368841 4.688372 2.974047 12 H 2.141436 5.657457 4.304175 4.990046 4.704212 13 H 1.089687 5.983078 2.456019 4.302192 5.394871 14 S 4.370398 2.747373 5.356567 3.973825 1.811119 15 H 4.010097 5.181185 5.905175 5.589791 4.058646 16 H 4.714779 3.986616 6.157383 5.094421 2.884704 17 H 5.106683 1.906673 5.723685 3.815646 1.155280 18 O 5.377429 2.354551 5.849954 4.040247 2.078931 19 O 5.183340 4.193588 6.506724 5.410699 3.277891 11 12 13 14 15 11 C 0.000000 12 H 2.669671 0.000000 13 H 4.634408 2.500573 0.000000 14 S 1.935017 4.081975 5.394018 0.000000 15 H 1.088081 2.366301 4.713168 2.888987 0.000000 16 H 1.116397 3.726394 5.650217 1.964288 1.814777 17 H 2.868508 5.091429 6.188973 1.850331 3.920494 18 O 3.529535 5.491204 6.403952 1.594518 4.458317 19 O 2.080445 4.314197 6.088161 1.500267 2.555181 16 17 18 19 16 H 0.000000 17 H 2.348815 0.000000 18 O 3.411164 2.255938 0.000000 19 O 2.019976 3.000787 2.483178 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 2.810159 -0.780684 -0.332464 2 6 0 1.674724 -1.413217 0.073011 3 6 0 0.491854 -0.673073 0.467664 4 6 0 0.528852 0.772550 0.394969 5 6 0 1.759624 1.393252 -0.052063 6 6 0 2.852090 0.654148 -0.392015 7 1 0 -0.744507 -2.515735 0.725817 8 1 0 3.705464 -1.330433 -0.615807 9 1 0 1.619825 -2.500836 0.126486 10 6 0 -0.746878 -1.384767 0.805611 11 6 0 -0.632435 1.581316 0.620642 12 1 0 1.778484 2.482038 -0.088802 13 1 0 3.781832 1.122432 -0.714051 14 16 0 -1.460267 -0.002297 -0.121755 15 1 0 -0.508336 2.654883 0.494256 16 1 0 -1.494007 1.358254 1.294645 17 1 0 -1.625338 -0.982443 1.438948 18 8 0 -2.143279 -1.307244 -0.732572 19 8 0 -2.303859 1.163674 -0.545621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0591345 0.8617087 0.6707531 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 345.8682557955 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002065 -0.005321 -0.000676 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.222666373207 A.U. after 23 cycles NFock= 22 Conv=0.40D-08 -V/T= 1.0065 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 0.000038295 -0.008740636 -0.000479482 2 6 0.014624961 0.003348062 0.009805274 3 6 -0.043650938 0.010927995 0.019546370 4 6 -0.042329501 -0.012434238 0.010121493 5 6 0.008941287 0.003761422 0.005719874 6 6 -0.004050280 0.005806245 -0.002163532 7 1 0.012132259 -0.019631396 -0.002696745 8 1 -0.000055207 0.001069419 -0.000201590 9 1 -0.000125121 0.000093937 -0.000364849 10 6 -0.056814448 -0.003247232 0.034477583 11 6 -0.053396263 -0.002651295 0.032490339 12 1 -0.000314887 -0.000598058 -0.000782008 13 1 0.000577420 -0.000741204 0.000187456 14 16 0.194561950 0.049868640 -0.136363475 15 1 0.013237289 0.002448729 -0.012343072 16 1 -0.016997994 -0.025540240 0.031467776 17 1 -0.037262762 0.025769165 0.026338827 18 8 0.000601999 -0.057735119 0.003209980 19 8 0.010281942 0.028225806 -0.017970220 ------------------------------------------------------------------- Cartesian Forces: Max 0.194561950 RMS 0.038029594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110997049 RMS 0.023003470 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.567 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-1.18D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01771960 RMS(Int)= 0.31681354 XScale= 0.40730875 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00354392 RMS(Int)= 0.31747461 XScale= 0.40776739 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00070878 RMS(Int)= 0.29709241 XScale= 0.42499688 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00014176 RMS(Int)= 0.21039826 XScale=498.32838943 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00014176 RMS(Int)= 0.20967782 XScale=183.30776154 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00014176 RMS(Int)= 0.20812495 XScale= 77.11398074 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00014176 RMS(Int)= 0.20203470 XScale= 23.38475005 RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00014175 RMS(Int)= 0.29731035 XScale= 0.42480715 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00014085 RMS(Int)= 0.29690509 XScale= 0.42516018 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.19779766 XScale= 15.72489455 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00002817 RMS(Int)= 0.18753022 XScale= 8.75175942 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00002817 RMS(Int)= 0.13045811 XScale= 2.48498164 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00002816 RMS(Int)= 0.26604493 XScale= 0.45394020 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.26597039 XScale= 0.45401459 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.07840552 XScale= 1.43895569 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.09417634 XScale= 0.74942126 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.09416825 XScale= 0.74944743 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.06484433 XScale= 1.26095559 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.05487826 XScale= 1.10006715 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.05580493 XScale= 0.95980799 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.05580472 XScale= 0.95981130 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.05394633 XScale= 1.07026899 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.05352876 XScale= 1.04132356 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.05367981 XScale= 1.01325494 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.05443430 XScale= 0.98608492 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.05443429 XScale= 0.98608513 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.05378172 XScale= 1.00774866 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57289 0.00427 0.00613 0.00000 0.00005 2.57293 R2 2.71493 -0.00375 -0.00948 0.00000 -0.00007 2.71486 R3 2.05631 0.00041 0.00043 0.00000 0.00000 2.05632 R4 2.74026 -0.01502 -0.00719 0.00000 -0.00005 2.74021 R5 2.06040 0.00014 -0.00023 0.00000 0.00000 2.06040 R6 2.73618 -0.00280 -0.01622 0.00000 -0.00023 2.73595 R7 2.77421 0.00321 0.07726 0.00000 0.00053 2.77474 R8 2.73841 -0.00878 -0.00981 0.00000 -0.00007 2.73834 R9 2.70806 0.02241 0.04846 0.00000 0.00030 2.70836 R10 2.57400 0.00278 0.00660 0.00000 0.00005 2.57405 R11 2.05899 0.00043 0.00029 0.00000 0.00000 2.05899 R12 2.05921 0.00004 -0.00031 0.00000 0.00000 2.05921 R13 2.14254 -0.02089 0.04310 0.00000 0.00032 2.14286 R14 3.42252 0.11100 0.26743 0.00000 0.00207 3.42459 R15 2.18316 -0.01012 0.06048 0.00000 0.00045 2.18361 R16 3.65665 0.08700 0.14332 0.00000 0.00116 3.65781 R17 2.05617 -0.00049 0.00527 0.00000 0.00004 2.05621 R18 2.10969 0.00043 0.02688 0.00000 0.00020 2.10989 R19 3.01320 -0.05098 0.13277 0.00000 0.00099 3.01419 R20 2.83509 -0.00831 0.06230 0.00000 0.00046 2.83556 A1 2.09517 0.00032 -0.00163 0.00000 -0.00002 2.09515 A2 2.12820 -0.00118 0.00076 0.00000 0.00001 2.12821 A3 2.05981 0.00086 0.00086 0.00000 0.00001 2.05982 A4 2.12257 -0.00214 -0.00105 0.00000 -0.00001 2.12256 A5 2.11768 0.00081 0.00047 0.00000 0.00001 2.11769 A6 2.04287 0.00134 0.00057 0.00000 0.00001 2.04287 A7 2.06587 0.00332 0.00280 0.00000 0.00003 2.06590 A8 2.09845 -0.00165 0.00008 0.00000 0.00002 2.09847 A9 2.11430 -0.00188 -0.00181 0.00000 -0.00004 2.11426 A10 2.05426 0.00175 0.00200 0.00000 0.00003 2.05429 A11 2.13514 -0.00412 0.00375 0.00000 -0.00001 2.13513 A12 2.08876 0.00227 -0.00527 0.00000 -0.00002 2.08874 A13 2.12442 -0.00224 0.00058 0.00000 0.00000 2.12441 A14 2.04107 0.00192 -0.00030 0.00000 0.00000 2.04107 A15 2.11757 0.00033 -0.00027 0.00000 0.00000 2.11757 A16 2.10385 -0.00102 -0.00266 0.00000 -0.00003 2.10383 A17 2.05595 0.00149 0.00140 0.00000 0.00001 2.05596 A18 2.12338 -0.00047 0.00126 0.00000 0.00001 2.12340 A19 2.05513 -0.01252 -0.03596 0.00000 -0.00033 2.05480 A20 1.41461 0.03535 0.04616 0.00000 0.00044 1.41505 A21 2.21303 0.01523 0.01967 0.00000 0.00019 2.21321 A22 2.38360 -0.03040 -0.00305 0.00000 -0.00007 2.38353 A23 1.96878 -0.01149 -0.00473 0.00000 -0.00003 1.96875 A24 1.28217 0.02115 0.02841 0.00000 0.00019 1.28237 A25 1.39427 0.03248 0.06577 0.00000 0.00059 1.39487 A26 2.03323 -0.00800 -0.04441 0.00000 -0.00039 2.03284 A27 2.22396 0.00937 0.03399 0.00000 0.00028 2.22424 A28 2.51787 -0.03658 -0.04104 0.00000 -0.00036 2.51751 A29 1.30565 0.01773 0.01789 0.00000 0.00010 1.30575 A30 1.93402 -0.00955 -0.00411 0.00000 -0.00001 1.93401 A31 1.83355 -0.07444 -0.13187 0.00000 -0.00114 1.83240 A32 1.30795 0.07594 0.21990 0.00000 0.00124 1.30920 A33 2.85562 0.00205 0.05110 0.00000 0.00038 2.85600 A34 3.14080 0.01266 0.12863 0.00000 0.00079 3.14159 A35 1.27961 0.07172 0.12619 0.00000 0.00112 1.28073 A36 1.86184 -0.06948 -0.17859 0.00000 -0.00098 1.86086 D1 -0.01259 -0.00036 0.00280 0.00000 0.00002 -0.01257 D2 -3.14110 -0.00068 0.00356 0.00000 0.00003 -3.14107 D3 3.12566 0.00006 0.00080 0.00000 0.00001 3.12566 D4 -0.00285 -0.00026 0.00155 0.00000 0.00001 -0.00284 D5 -0.00614 -0.00009 -0.00056 0.00000 0.00000 -0.00615 D6 3.13333 0.00035 -0.00144 0.00000 -0.00001 3.13332 D7 3.13867 -0.00049 0.00137 0.00000 0.00001 3.13868 D8 -0.00505 -0.00005 0.00049 0.00000 0.00000 -0.00504 D9 0.02315 0.00061 -0.00217 0.00000 -0.00002 0.02313 D10 3.06341 -0.00173 0.00927 0.00000 0.00007 3.06348 D11 -3.13100 0.00092 -0.00290 0.00000 -0.00002 -3.13102 D12 -0.09073 -0.00143 0.00855 0.00000 0.00007 -0.09066 D13 -0.01521 -0.00043 -0.00050 0.00000 0.00000 -0.01521 D14 3.01826 -0.00130 0.00429 0.00000 0.00005 3.01831 D15 -3.05452 0.00192 -0.01218 0.00000 -0.00010 -3.05461 D16 -0.02105 0.00104 -0.00739 0.00000 -0.00005 -0.02109 D17 -0.02074 0.00334 0.03464 0.00000 0.00027 -0.02048 D18 -2.43637 0.02206 0.02226 0.00000 0.00020 -2.43617 D19 2.77397 -0.03132 -0.04881 0.00000 -0.00037 2.77360 D20 3.01667 0.00124 0.04670 0.00000 0.00036 3.01703 D21 0.60104 0.01996 0.03431 0.00000 0.00029 0.60134 D22 -0.47181 -0.03342 -0.03676 0.00000 -0.00027 -0.47208 D23 -0.00267 -0.00007 0.00261 0.00000 0.00002 -0.00265 D24 -3.12706 -0.00054 0.00156 0.00000 0.00001 -3.12705 D25 -3.03912 0.00119 -0.00263 0.00000 -0.00003 -3.03915 D26 0.11967 0.00073 -0.00368 0.00000 -0.00003 0.11964 D27 -0.53674 -0.02416 -0.04324 0.00000 -0.00036 -0.53711 D28 -3.09090 0.00249 -0.01692 0.00000 -0.00015 -3.09105 D29 0.54285 0.02621 0.02385 0.00000 0.00019 0.54304 D30 2.49466 -0.02510 -0.03790 0.00000 -0.00031 2.49435 D31 -0.05950 0.00155 -0.01158 0.00000 -0.00009 -0.05960 D32 -2.70893 0.02527 0.02919 0.00000 0.00024 -2.70869 D33 0.01373 0.00028 -0.00216 0.00000 -0.00002 0.01372 D34 -3.12565 -0.00018 -0.00124 0.00000 -0.00001 -3.12566 D35 3.13737 0.00078 -0.00107 0.00000 -0.00001 3.13736 D36 -0.00201 0.00032 -0.00015 0.00000 0.00000 -0.00202 D37 -0.85078 0.01221 0.03012 0.00000 0.00024 -0.85054 D38 2.29163 -0.00083 -0.07025 0.00000 -0.00058 2.29105 D39 -2.28201 0.01080 0.03505 0.00000 0.00024 -2.28177 D40 -2.96760 0.00490 0.03381 0.00000 0.00027 -2.96733 D41 0.17481 -0.00813 -0.06656 0.00000 -0.00054 0.17427 D42 1.88436 0.00349 0.03874 0.00000 0.00027 1.88463 D43 1.46680 -0.00005 0.01184 0.00000 0.00012 1.46692 D44 -1.67397 -0.01309 -0.08853 0.00000 -0.00070 -1.67467 D45 0.03557 -0.00146 0.01677 0.00000 0.00012 0.03569 D46 0.85514 -0.01585 -0.03467 0.00000 -0.00026 0.85488 D47 2.30754 -0.00893 1.23418 0.00000 1.26676 -2.70889 D48 -2.58238 -0.00723 0.03283 0.00000 0.00024 -2.58214 D49 2.98216 -0.00488 -0.04197 0.00000 -0.00030 2.98186 D50 -1.84863 0.00204 1.22688 0.00000 1.26672 -0.58191 D51 -0.45536 0.00374 0.02553 0.00000 0.00020 -0.45516 D52 -1.47450 -0.00008 -0.02746 0.00000 -0.00020 -1.47471 D53 -0.02211 0.00684 1.24138 0.00000 1.26681 1.24470 D54 1.37116 0.00854 0.04004 0.00000 0.00030 1.37146 Item Value Threshold Converged? Maximum Force 0.110997 0.000450 NO RMS Force 0.023003 0.000300 NO Maximum Displacement 0.003200 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-1.170720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228349 0.605766 -0.360853 2 6 0 -2.370561 1.541920 0.130676 3 6 0 -1.140959 1.168121 0.802254 4 6 0 -0.820871 -0.239085 0.918222 5 6 0 -1.764570 -1.192030 0.369475 6 6 0 -2.917946 -0.791215 -0.234234 7 1 0 -0.446014 3.281788 1.004367 8 1 0 -4.159433 0.879988 -0.852755 9 1 0 -2.585352 2.607553 0.046533 10 6 0 -0.190665 2.201007 1.233621 11 6 0 0.435977 -0.699656 1.430354 12 1 0 -1.518215 -2.248036 0.475897 13 1 0 -3.633911 -1.509099 -0.633550 14 16 0 0.990481 0.969784 0.622793 15 1 0 0.594611 -1.776132 1.430360 16 1 0 1.079585 -0.203856 2.196207 17 1 0 0.624351 2.096055 2.045999 18 8 0 1.447427 2.345470 -0.042673 19 8 0 2.149974 0.025811 0.496180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361538 0.000000 3 C 2.454845 1.450057 0.000000 4 C 2.854078 2.488724 1.447803 0.000000 5 C 2.430658 2.810469 2.479214 1.449067 0.000000 6 C 1.436642 2.424110 2.840949 2.455754 1.362129 7 H 4.094669 2.737583 2.234141 3.541820 4.707093 8 H 1.088155 2.146009 3.454456 3.941406 3.394477 9 H 2.141626 1.090316 2.174707 3.460720 3.900616 10 C 3.783473 2.530382 1.468329 2.539820 3.838832 11 C 4.282504 3.819749 2.523851 1.433203 2.492048 12 H 3.430582 3.899928 3.452384 2.172055 1.089570 13 H 2.170599 3.389515 3.929867 3.454580 2.145001 14 S 4.347252 3.444724 2.148157 2.197644 3.511113 15 H 4.847361 4.635827 3.474959 2.151369 2.651865 16 H 5.074677 4.383796 2.959095 2.290463 3.521740 17 H 4.780920 3.597920 2.350379 2.968742 4.396497 18 O 4.999070 3.905481 2.966445 3.570494 4.795905 19 O 5.476971 4.781988 3.496968 3.012343 4.101566 6 7 8 9 10 6 C 0.000000 7 H 4.922798 0.000000 8 H 2.171814 4.796564 0.000000 9 H 3.426525 2.439018 2.504183 0.000000 10 C 4.306514 1.133952 4.674311 2.703513 0.000000 11 C 3.745402 4.100154 5.368953 4.688392 2.974093 12 H 2.141461 5.657548 4.304169 4.989977 4.704309 13 H 1.089686 5.983148 2.456005 4.302187 5.395105 14 S 4.371661 2.748541 5.357884 3.975040 1.812216 15 H 4.009862 5.181401 5.904957 5.589618 4.058694 16 H 4.715113 3.987186 6.157775 5.094790 2.885043 17 H 5.107217 1.906998 5.724175 3.815978 1.155519 18 O 5.378846 2.357563 5.851560 4.042271 2.081620 19 O 5.185060 4.195091 6.508291 5.412105 3.279312 11 12 13 14 15 11 C 0.000000 12 H 2.669707 0.000000 13 H 4.634532 2.500613 0.000000 14 S 1.935628 4.082829 5.395207 0.000000 15 H 1.088102 2.365952 4.712900 2.889451 0.000000 16 H 1.116503 3.726487 5.650507 1.964943 1.814875 17 H 2.868886 5.091850 6.189500 1.851501 3.920935 18 O 3.530670 5.492199 6.405220 1.595042 4.459229 19 O 2.082491 4.315831 6.089791 1.500512 2.557116 16 17 18 19 16 H 0.000000 17 H 2.349339 0.000000 18 O 3.412764 2.258808 0.000000 19 O 2.022021 3.002561 2.482892 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 2.810679 -0.780550 -0.332988 2 6 0 1.675410 -1.413142 0.072939 3 6 0 0.492657 -0.673048 0.467937 4 6 0 0.529507 0.772455 0.395154 5 6 0 1.760024 1.393259 -0.052311 6 6 0 2.852469 0.654245 -0.392629 7 1 0 -0.743287 -2.516061 0.727029 8 1 0 3.705928 -1.330250 -0.616610 9 1 0 1.620601 -2.500760 0.126525 10 6 0 -0.746136 -1.384903 0.806529 11 6 0 -0.631895 1.581215 0.621261 12 1 0 1.778755 2.482047 -0.089094 13 1 0 3.782053 1.122602 -0.715011 14 16 0 -1.461104 -0.002255 -0.121498 15 1 0 -0.507499 2.654761 0.494808 16 1 0 -1.493323 1.358431 1.295715 17 1 0 -1.624513 -0.982767 1.440535 18 8 0 -2.144418 -1.307097 -0.733568 19 8 0 -2.305251 1.163458 -0.545841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0586171 0.8610616 0.6704465 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 345.8142693563 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000079 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.221897894502 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0065 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 0.000040345 -0.008744429 -0.000476561 2 6 0.014646342 0.003363051 0.009820243 3 6 -0.043279183 0.011054008 0.019616780 4 6 -0.042106345 -0.012343243 0.010169559 5 6 0.008952383 0.003755274 0.005732447 6 6 -0.004050426 0.005809480 -0.002162412 7 1 0.012230122 -0.019749616 -0.002728461 8 1 -0.000056962 0.001073478 -0.000203659 9 1 -0.000126988 0.000096647 -0.000367928 10 6 -0.056496298 -0.003750723 0.034291036 11 6 -0.053332365 -0.002280707 0.032302099 12 1 -0.000317174 -0.000602545 -0.000784320 13 1 0.000577778 -0.000745769 0.000186121 14 16 0.194351647 0.050216978 -0.136327416 15 1 0.013271524 0.002467483 -0.012354959 16 1 -0.017034483 -0.025516340 0.031287543 17 1 -0.037353581 0.025691557 0.026072186 18 8 0.000243407 -0.058136107 0.003645925 19 8 0.009840257 0.028341522 -0.017718222 ------------------------------------------------------------------- Cartesian Forces: Max 0.194351647 RMS 0.037996229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113593374 RMS 0.023272130 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -14.86795 0.00000 0.01582 0.01669 0.01847 Eigenvalues --- 0.01913 0.02025 0.02047 0.02087 0.02191 Eigenvalues --- 0.02391 0.02506 0.03294 0.03697 0.04933 Eigenvalues --- 0.05216 0.05933 0.07302 0.08176 0.09554 Eigenvalues --- 0.11035 0.12453 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.21029 0.21949 0.22006 0.22606 Eigenvalues --- 0.24340 0.28697 0.32657 0.34739 0.34794 Eigenvalues --- 0.34899 0.35082 0.35401 0.35405 0.35534 Eigenvalues --- 0.35680 0.36495 0.37180 0.37904 0.46200 Eigenvalues --- 0.49038 0.51638 0.52879 0.57039 0.90797 Eigenvalues --- 1.05889 RFO step: Lambda=-1.48680701D+01 EMin=-1.48679517D+01 I= 1 Eig= -1.49D+01 Dot1= 2.52D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.52D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.40D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. SLEqS3 Cycle: 571 Max:0.812001E-01 RMS:0.178283E-01 Conv:0.688772E-04 SLEqS3 Cycle: 571 Max:0.812001E-01 RMS:0.178283E-01 Conv:0.688772E-04 Iteration 1 RMS(Cart)= 0.00545971 RMS(Int)= 0.52059555 Iteration 2 RMS(Cart)= 0.03054709 RMS(Int)= 0.51395954 Iteration 3 RMS(Cart)= 0.01563794 RMS(Int)= 0.51024964 Iteration 4 RMS(Cart)= 0.00608338 RMS(Int)= 0.50715397 Iteration 5 RMS(Cart)= 0.01851155 RMS(Int)= 0.47890064 Iteration 6 RMS(Cart)= 0.01068533 RMS(Int)= 0.45112162 Iteration 7 RMS(Cart)= 0.00937688 RMS(Int)= 0.42473328 Iteration 8 RMS(Cart)= 0.01026732 RMS(Int)= 0.39953686 Iteration 9 RMS(Cart)= 0.01092190 RMS(Int)= 0.37548144 Iteration 10 RMS(Cart)= 0.00978414 RMS(Int)= 0.35484433 Iteration 11 RMS(Cart)= 0.00616881 RMS(Int)= 0.34276199 Iteration 12 RMS(Cart)= 0.00252460 RMS(Int)= 0.33842923 Iteration 13 RMS(Cart)= 0.00174355 RMS(Int)= 0.33547854 Iteration 14 RMS(Cart)= 0.00151711 RMS(Int)= 0.33288926 Iteration 15 RMS(Cart)= 0.00142189 RMS(Int)= 0.33044864 Iteration 16 RMS(Cart)= 0.00137536 RMS(Int)= 0.32806357 Iteration 17 RMS(Cart)= 0.00134968 RMS(Int)= 0.32569009 Iteration 18 RMS(Cart)= 0.00133465 RMS(Int)= 0.32330024 Iteration 19 RMS(Cart)= 0.00132571 RMS(Int)= 0.32087016 Iteration 20 RMS(Cart)= 0.00132060 RMS(Int)= 0.31837270 Iteration 21 RMS(Cart)= 0.00131821 RMS(Int)= 0.31576778 Iteration 22 RMS(Cart)= 0.00131819 RMS(Int)= 0.31298041 Iteration 23 RMS(Cart)= 0.00132104 RMS(Int)= 0.30982436 Iteration 24 RMS(Cart)= 0.00132920 RMS(Int)= 0.30551378 Iteration 25 RMS(Cart)= 0.00135446 RMS(Int)= 0.20392095 New curvilinear step failed, DQL= 5.44D+00 SP=-3.15D-01. ITry= 1 IFail=1 DXMaxC= 1.72D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.549098E-01 RMS:0.117030E-01 Conv:0.344272E-04 SLEqS3 Cycle: 571 Max:0.549098E-01 RMS:0.117030E-01 Conv:0.344272E-04 Iteration 1 RMS(Cart)= 0.00355507 RMS(Int)= 0.51894842 Iteration 2 RMS(Cart)= 0.01611255 RMS(Int)= 0.51100589 Iteration 3 RMS(Cart)= 0.00408933 RMS(Int)= 0.50626821 Iteration 4 RMS(Cart)= 0.00109886 RMS(Int)= 0.49823587 Iteration 5 RMS(Cart)= 0.01470979 RMS(Int)= 0.46805975 Iteration 6 RMS(Cart)= 0.00445953 RMS(Int)= 0.43577727 Iteration 7 RMS(Cart)= 0.00296447 RMS(Int)= 0.40881655 Iteration 8 RMS(Cart)= 0.00164212 RMS(Int)= 0.39865599 Iteration 9 RMS(Cart)= 0.00068682 RMS(Int)= 0.39514773 Iteration 10 RMS(Cart)= 0.00057732 RMS(Int)= 0.39226999 Iteration 11 RMS(Cart)= 0.00054056 RMS(Int)= 0.38959926 Iteration 12 RMS(Cart)= 0.00052424 RMS(Int)= 0.38701548 Iteration 13 RMS(Cart)= 0.00051654 RMS(Int)= 0.38446323 Iteration 14 RMS(Cart)= 0.00051337 RMS(Int)= 0.38190599 Iteration 15 RMS(Cart)= 0.00051301 RMS(Int)= 0.37930950 Iteration 16 RMS(Cart)= 0.00050605 RMS(Int)= 0.37663784 Iteration 17 RMS(Cart)= 0.00049597 RMS(Int)= 0.37383319 Iteration 18 RMS(Cart)= 0.00048862 RMS(Int)= 0.37075904 Iteration 19 RMS(Cart)= 0.00048500 RMS(Int)= 0.36695528 Iteration 20 RMS(Cart)= 0.00048936 RMS(Int)= 0.35614345 Iteration 21 RMS(Cart)= 0.00056377 RMS(Int)= 0.16577761 Iteration 22 RMS(Cart)= 0.00176316 RMS(Int)= 0.35600505 Iteration 23 RMS(Cart)= 0.00064839 RMS(Int)= 0.35177719 Iteration 24 RMS(Cart)= 0.00064496 RMS(Int)= 0.11062438 New curvilinear step failed, DQL= 5.43D+00 SP=-7.81D-01. ITry= 2 IFail=1 DXMaxC= 1.36D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.274549E-01 RMS:0.585148E-02 Conv:0.172136E-04 SLEqS3 Cycle: 571 Max:0.274549E-01 RMS:0.585148E-02 Conv:0.172136E-04 Iteration 1 RMS(Cart)= 0.00177753 RMS(Int)= 0.51869161 Iteration 2 RMS(Cart)= 0.01467039 RMS(Int)= 0.51039286 Iteration 3 RMS(Cart)= 0.00322828 RMS(Int)= 0.50504538 Iteration 4 RMS(Cart)= 0.01320307 RMS(Int)= 0.47858983 Iteration 5 RMS(Cart)= 0.00333564 RMS(Int)= 0.44587255 Iteration 6 RMS(Cart)= 0.00126262 RMS(Int)= 0.41973182 Iteration 7 RMS(Cart)= 0.00057285 RMS(Int)= 0.41015971 Iteration 8 RMS(Cart)= 0.00025851 RMS(Int)= 0.40636106 Iteration 9 RMS(Cart)= 0.00020920 RMS(Int)= 0.40332785 Iteration 10 RMS(Cart)= 0.00019125 RMS(Int)= 0.40055551 Iteration 11 RMS(Cart)= 0.00018235 RMS(Int)= 0.39790050 Iteration 12 RMS(Cart)= 0.00017733 RMS(Int)= 0.39529904 Iteration 13 RMS(Cart)= 0.00017438 RMS(Int)= 0.39271224 Iteration 14 RMS(Cart)= 0.00017273 RMS(Int)= 0.39010777 Iteration 15 RMS(Cart)= 0.00017205 RMS(Int)= 0.38744858 Iteration 16 RMS(Cart)= 0.00017222 RMS(Int)= 0.38467736 Iteration 17 RMS(Cart)= 0.00017332 RMS(Int)= 0.38167535 Iteration 18 RMS(Cart)= 0.00017580 RMS(Int)= 0.37807776 Iteration 19 RMS(Cart)= 0.00018129 RMS(Int)= 0.37068572 Iteration 20 RMS(Cart)= 0.00020562 RMS(Int)= 0.14795615 Iteration 21 RMS(Cart)= 0.00097294 RMS(Int)= 0.37149205 Iteration 22 RMS(Cart)= 0.00025508 RMS(Int)= 0.36840275 Iteration 23 RMS(Cart)= 0.00025246 RMS(Int)= 0.36459574 Iteration 24 RMS(Cart)= 0.00025384 RMS(Int)= 0.35417420 Iteration 25 RMS(Cart)= 0.00028817 RMS(Int)= 0.16495512 Iteration 26 RMS(Cart)= 0.00087440 RMS(Int)= 0.35404819 Iteration 27 RMS(Cart)= 0.00032959 RMS(Int)= 0.34968112 Iteration 28 RMS(Cart)= 0.00032808 RMS(Int)= 0.13358993 Iteration 29 RMS(Cart)= 0.00104643 RMS(Int)= 0.38621571 Iteration 30 RMS(Cart)= 0.00019686 RMS(Int)= 0.38352757 Iteration 31 RMS(Cart)= 0.00019571 RMS(Int)= 0.38070574 Iteration 32 RMS(Cart)= 0.00019568 RMS(Int)= 0.37760153 Iteration 33 RMS(Cart)= 0.00019738 RMS(Int)= 0.37368940 Iteration 34 RMS(Cart)= 0.00020323 RMS(Int)= 0.35781849 Iteration 35 RMS(Cart)= 0.00026889 RMS(Int)= 0.16165012 Iteration 36 RMS(Cart)= 0.00089477 RMS(Int)= 0.35733006 Iteration 37 RMS(Cart)= 0.00031490 RMS(Int)= 0.35321878 Iteration 38 RMS(Cart)= 0.00031330 RMS(Int)= 0.32163677 Iteration 39 RMS(Cart)= 0.00014578 RMS(Int)= 0.19789296 Iteration 40 RMS(Cart)= 0.00065384 RMS(Int)= 0.32128623 Iteration 41 RMS(Cart)= 0.00047956 RMS(Int)= 0.29769726 Iteration 42 RMS(Cart)= 0.00017889 RMS(Int)= 0.22168496 Iteration 43 RMS(Cart)= 0.00050568 RMS(Int)= 0.29721412 Iteration 44 RMS(Cart)= 0.00057249 RMS(Int)= 0.21859324 Iteration 45 RMS(Cart)= 0.00052897 RMS(Int)= 0.29974646 Iteration 46 RMS(Cart)= 0.00055900 RMS(Int)= 0.21702492 Iteration 47 RMS(Cart)= 0.00054063 RMS(Int)= 0.30099171 Iteration 48 RMS(Cart)= 0.00055251 RMS(Int)= 0.21613246 Iteration 49 RMS(Cart)= 0.00054694 RMS(Int)= 0.30173127 Iteration 50 RMS(Cart)= 0.00054899 RMS(Int)= 0.21551100 Iteration 51 RMS(Cart)= 0.00055094 RMS(Int)= 0.30231423 Iteration 52 RMS(Cart)= 0.00054665 RMS(Int)= 0.21491786 Iteration 53 RMS(Cart)= 0.00055434 RMS(Int)= 0.30295237 Iteration 54 RMS(Cart)= 0.00054448 RMS(Int)= 0.21416113 Iteration 55 RMS(Cart)= 0.00055838 RMS(Int)= 0.30382804 Iteration 56 RMS(Cart)= 0.00054175 RMS(Int)= 0.21302078 Iteration 57 RMS(Cart)= 0.00056435 RMS(Int)= 0.30516528 Iteration 58 RMS(Cart)= 0.00053765 RMS(Int)= 0.21113929 Iteration 59 RMS(Cart)= 0.00057427 RMS(Int)= 0.30733029 Iteration 60 RMS(Cart)= 0.00053098 RMS(Int)= 0.20769335 Iteration 61 RMS(Cart)= 0.00059296 RMS(Int)= 0.31115172 Iteration 62 RMS(Cart)= 0.00051881 RMS(Int)= 0.19889436 Iteration 63 RMS(Cart)= 0.00021219 RMS(Int)= 0.32022475 Iteration 64 RMS(Cart)= 0.00045765 RMS(Int)= 0.19870619 Iteration 65 RMS(Cart)= 0.00066146 RMS(Int)= 0.31875676 Iteration 66 RMS(Cart)= 0.00047790 RMS(Int)= 0.19661575 Iteration 67 RMS(Cart)= 0.00066268 RMS(Int)= 0.32240650 Iteration 68 RMS(Cart)= 0.00047431 RMS(Int)= 0.28790383 New curvilinear step failed, DQL= 5.44D+00 SP=-3.32D-01. ITry= 3 IFail=1 DXMaxC= 6.40D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.137274E-01 RMS:0.292574E-02 Conv:0.860680E-05 SLEqS3 Cycle: 571 Max:0.137274E-01 RMS:0.292574E-02 Conv:0.860680E-05 Iteration 1 RMS(Cart)= 0.00088877 RMS(Int)= 0.51870650 Iteration 2 RMS(Cart)= 0.01427402 RMS(Int)= 0.50931731 Iteration 3 RMS(Cart)= 0.00257167 RMS(Int)= 0.50252035 Iteration 4 RMS(Cart)= 0.01256089 RMS(Int)= 0.48391948 Iteration 5 RMS(Cart)= 0.00329549 RMS(Int)= 0.45169340 Iteration 6 RMS(Cart)= 0.00078112 RMS(Int)= 0.42313766 Iteration 7 RMS(Cart)= 0.00035745 RMS(Int)= 0.41054267 Iteration 8 RMS(Cart)= 0.00013634 RMS(Int)= 0.40651954 Iteration 9 RMS(Cart)= 0.00010664 RMS(Int)= 0.40342300 Iteration 10 RMS(Cart)= 0.00009653 RMS(Int)= 0.40062094 Iteration 11 RMS(Cart)= 0.00009165 RMS(Int)= 0.39794864 Iteration 12 RMS(Cart)= 0.00008891 RMS(Int)= 0.39533629 Iteration 13 RMS(Cart)= 0.00008730 RMS(Int)= 0.39274294 Iteration 14 RMS(Cart)= 0.00008638 RMS(Int)= 0.39013576 Iteration 15 RMS(Cart)= 0.00008597 RMS(Int)= 0.38747840 Iteration 16 RMS(Cart)= 0.00008599 RMS(Int)= 0.38471624 Iteration 17 RMS(Cart)= 0.00008648 RMS(Int)= 0.38173926 Iteration 18 RMS(Cart)= 0.00008762 RMS(Int)= 0.37822484 Iteration 19 RMS(Cart)= 0.00009014 RMS(Int)= 0.37182047 Iteration 20 RMS(Cart)= 0.00009979 RMS(Int)= 0.14554517 Iteration 21 RMS(Cart)= 0.00049220 RMS(Int)= 0.37324192 Iteration 22 RMS(Cart)= 0.00012358 RMS(Int)= 0.37023286 Iteration 23 RMS(Cart)= 0.00012230 RMS(Int)= 0.36668113 Iteration 24 RMS(Cart)= 0.00012259 RMS(Int)= 0.36026609 Iteration 25 RMS(Cart)= 0.00013010 RMS(Int)= 0.15695953 Iteration 26 RMS(Cart)= 0.00045824 RMS(Int)= 0.36170784 Iteration 27 RMS(Cart)= 0.00014933 RMS(Int)= 0.35821385 Iteration 28 RMS(Cart)= 0.00014754 RMS(Int)= 0.35244200 Iteration 29 RMS(Cart)= 0.00015158 RMS(Int)= 0.16387586 Iteration 30 RMS(Cart)= 0.00043542 RMS(Int)= 0.35479015 Iteration 31 RMS(Cart)= 0.00016554 RMS(Int)= 0.35089697 Iteration 32 RMS(Cart)= 0.00016353 RMS(Int)= 0.33903466 Iteration 33 RMS(Cart)= 0.00018110 RMS(Int)= 0.17949120 Iteration 34 RMS(Cart)= 0.00039125 RMS(Int)= 0.33828115 Iteration 35 RMS(Cart)= 0.00019753 RMS(Int)= 0.32672618 Iteration 36 RMS(Cart)= 0.00021100 RMS(Int)= 0.19174963 Iteration 37 RMS(Cart)= 0.00035296 RMS(Int)= 0.32536925 Iteration 38 RMS(Cart)= 0.00022396 RMS(Int)= 0.18427735 Iteration 39 RMS(Cart)= 0.00036794 RMS(Int)= 0.33449408 Iteration 40 RMS(Cart)= 0.00021265 RMS(Int)= 0.32833472 Iteration 41 RMS(Cart)= 0.00021212 RMS(Int)= 0.18837672 Iteration 42 RMS(Cart)= 0.00035901 RMS(Int)= 0.32983130 Iteration 43 RMS(Cart)= 0.00021900 RMS(Int)= 0.31517507 Iteration 44 RMS(Cart)= 0.00023709 RMS(Int)= 0.20346705 Iteration 45 RMS(Cart)= 0.00031731 RMS(Int)= 0.31192077 Iteration 46 RMS(Cart)= 0.00024981 RMS(Int)= 0.20530569 Iteration 47 RMS(Cart)= 0.00030700 RMS(Int)= 0.31207104 Iteration 48 RMS(Cart)= 0.00025344 RMS(Int)= 0.20261717 Iteration 49 RMS(Cart)= 0.00031195 RMS(Int)= 0.31565153 Iteration 50 RMS(Cart)= 0.00024966 RMS(Int)= 0.18173114 Iteration 51 RMS(Cart)= 0.00012432 RMS(Int)= 0.33715275 Iteration 52 RMS(Cart)= 0.00019109 RMS(Int)= 0.17949357 Iteration 53 RMS(Cart)= 0.00038653 RMS(Int)= 0.33891071 Iteration 54 RMS(Cart)= 0.00020054 RMS(Int)= 0.33233000 Iteration 55 RMS(Cart)= 0.00020242 RMS(Int)= 0.18483566 Iteration 56 RMS(Cart)= 0.00037037 RMS(Int)= 0.33334447 Iteration 57 RMS(Cart)= 0.00021154 RMS(Int)= 0.32238533 Iteration 58 RMS(Cart)= 0.00022226 RMS(Int)= 0.19602684 Iteration 59 RMS(Cart)= 0.00033863 RMS(Int)= 0.32083235 Iteration 60 RMS(Cart)= 0.00023380 RMS(Int)= 0.19306650 Iteration 61 RMS(Cart)= 0.00034113 RMS(Int)= 0.32544386 Iteration 62 RMS(Cart)= 0.00023084 RMS(Int)= 0.31156421 Iteration 63 RMS(Cart)= 0.00024577 RMS(Int)= 0.20703791 Iteration 64 RMS(Cart)= 0.00030575 RMS(Int)= 0.30773143 Iteration 65 RMS(Cart)= 0.00025826 RMS(Int)= 0.20995447 Iteration 66 RMS(Cart)= 0.00029331 RMS(Int)= 0.30662166 Iteration 67 RMS(Cart)= 0.00026314 RMS(Int)= 0.21019529 Iteration 68 RMS(Cart)= 0.00029068 RMS(Int)= 0.30717029 Iteration 69 RMS(Cart)= 0.00026364 RMS(Int)= 0.20851949 Iteration 70 RMS(Cart)= 0.00029412 RMS(Int)= 0.30939490 Iteration 71 RMS(Cart)= 0.00026124 RMS(Int)= 0.20384251 Iteration 72 RMS(Cart)= 0.00030666 RMS(Int)= 0.31457121 Iteration 73 RMS(Cart)= 0.00025312 RMS(Int)= 0.17479603 Iteration 74 RMS(Cart)= 0.00013120 RMS(Int)= 0.34414070 Iteration 75 RMS(Cart)= 0.00017540 RMS(Int)= 0.17099420 Iteration 76 RMS(Cart)= 0.00041158 RMS(Int)= 0.34768113 Iteration 77 RMS(Cart)= 0.00018322 RMS(Int)= 0.34322465 Iteration 78 RMS(Cart)= 0.00018130 RMS(Int)= 0.15224196 Iteration 79 RMS(Cart)= 0.00015506 RMS(Int)= 0.36673899 Iteration 80 RMS(Cart)= 0.00012087 RMS(Int)= 0.35125347 Iteration 81 RMS(Cart)= 0.00015114 RMS(Int)= 0.16748529 Iteration 82 RMS(Cart)= 0.00042749 RMS(Int)= 0.35062109 Iteration 83 RMS(Cart)= 0.00017217 RMS(Int)= 0.34553273 Iteration 84 RMS(Cart)= 0.00017265 RMS(Int)= 0.16829439 Iteration 85 RMS(Cart)= 0.00041936 RMS(Int)= 0.35046896 Iteration 86 RMS(Cart)= 0.00017776 RMS(Int)= 0.34637575 Iteration 87 RMS(Cart)= 0.00017539 RMS(Int)= 0.32171781 Iteration 88 RMS(Cart)= 0.00022147 RMS(Int)= 0.19714401 Iteration 89 RMS(Cart)= 0.00033689 RMS(Int)= 0.31861186 Iteration 90 RMS(Cart)= 0.00023687 RMS(Int)= 0.19779334 Iteration 91 RMS(Cart)= 0.00032811 RMS(Int)= 0.32024645 Iteration 92 RMS(Cart)= 0.00023959 RMS(Int)= 0.17154614 Iteration 93 RMS(Cart)= 0.00013481 RMS(Int)= 0.34739314 Iteration 94 RMS(Cart)= 0.00016778 RMS(Int)= 0.16672476 Iteration 95 RMS(Cart)= 0.00042437 RMS(Int)= 0.35203964 Iteration 96 RMS(Cart)= 0.00017422 RMS(Int)= 0.34806235 Iteration 97 RMS(Cart)= 0.00017184 RMS(Int)= 0.33299738 Iteration 98 RMS(Cart)= 0.00019635 RMS(Int)= 0.18568625 Iteration 99 RMS(Cart)= 0.00037126 RMS(Int)= 0.33160905 Iteration100 RMS(Cart)= 0.00021189 RMS(Int)= 0.14170305 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 3.17D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.686373E-02 RMS:0.146287E-02 Conv:0.430340E-05 SLEqS3 Cycle: 571 Max:0.686373E-02 RMS:0.146287E-02 Conv:0.430340E-05 Iteration 1 RMS(Cart)= 0.00044438 RMS(Int)= 0.51874977 Iteration 2 RMS(Cart)= 0.00130125 RMS(Int)= 0.51768066 Iteration 3 RMS(Cart)= 0.00123374 RMS(Int)= 0.50573889 Iteration 4 RMS(Cart)= 0.00038694 RMS(Int)= 0.47301088 Iteration 5 RMS(Cart)= 0.00028345 RMS(Int)= 0.44158732 Iteration 6 RMS(Cart)= 0.00026595 RMS(Int)= 0.41779126 Iteration 7 RMS(Cart)= 0.00012967 RMS(Int)= 0.40941570 Iteration 8 RMS(Cart)= 0.00006520 RMS(Int)= 0.40564944 Iteration 9 RMS(Cart)= 0.00005343 RMS(Int)= 0.40260923 Iteration 10 RMS(Cart)= 0.00004899 RMS(Int)= 0.39982395 Iteration 11 RMS(Cart)= 0.00004677 RMS(Int)= 0.39715700 Iteration 12 RMS(Cart)= 0.00004552 RMS(Int)= 0.39454503 Iteration 13 RMS(Cart)= 0.00004478 RMS(Int)= 0.39194921 Iteration 14 RMS(Cart)= 0.00004437 RMS(Int)= 0.38933729 Iteration 15 RMS(Cart)= 0.00004420 RMS(Int)= 0.38667254 Iteration 16 RMS(Cart)= 0.00004425 RMS(Int)= 0.38389848 Iteration 17 RMS(Cart)= 0.00004460 RMS(Int)= 0.38089740 Iteration 18 RMS(Cart)= 0.00004512 RMS(Int)= 0.37732162 Iteration 19 RMS(Cart)= 0.00003931 RMS(Int)= 0.37212872 Iteration 20 RMS(Cart)= 0.00004923 RMS(Int)= 0.14415405 Iteration 21 RMS(Cart)= 0.00024434 RMS(Int)= 0.37451512 Iteration 22 RMS(Cart)= 0.00006087 RMS(Int)= 0.37156015 Iteration 23 RMS(Cart)= 0.00006029 RMS(Int)= 0.36815933 Iteration 24 RMS(Cart)= 0.00006301 RMS(Int)= 0.36256029 Iteration 25 RMS(Cart)= 0.00006302 RMS(Int)= 0.15301731 Iteration 26 RMS(Cart)= 0.00023161 RMS(Int)= 0.36560987 Iteration 27 RMS(Cart)= 0.00007089 RMS(Int)= 0.36236266 Iteration 28 RMS(Cart)= 0.00007005 RMS(Int)= 0.35799257 Iteration 29 RMS(Cart)= 0.00007069 RMS(Int)= 0.12974325 Iteration 30 RMS(Cart)= 0.00026272 RMS(Int)= 0.38910075 Iteration 31 RMS(Cart)= 0.00004551 RMS(Int)= 0.38644686 Iteration 32 RMS(Cart)= 0.00004538 RMS(Int)= 0.38369655 Iteration 33 RMS(Cart)= 0.00004559 RMS(Int)= 0.38074909 Iteration 34 RMS(Cart)= 0.00004602 RMS(Int)= 0.37733012 Iteration 35 RMS(Cart)= 0.00004720 RMS(Int)= 0.37177402 Iteration 36 RMS(Cart)= 0.00005079 RMS(Int)= 0.14426165 Iteration 37 RMS(Cart)= 0.00024417 RMS(Int)= 0.37441180 Iteration 38 RMS(Cart)= 0.00006096 RMS(Int)= 0.37145566 Iteration 39 RMS(Cart)= 0.00006034 RMS(Int)= 0.36805296 Iteration 40 RMS(Cart)= 0.00006298 RMS(Int)= 0.36245888 Iteration 41 RMS(Cart)= 0.00006307 RMS(Int)= 0.15312031 Iteration 42 RMS(Cart)= 0.00023131 RMS(Int)= 0.36550604 Iteration 43 RMS(Cart)= 0.00007098 RMS(Int)= 0.36225329 Iteration 44 RMS(Cart)= 0.00007089 RMS(Int)= 0.35781041 Iteration 45 RMS(Cart)= 0.00007082 RMS(Int)= 0.13803761 Iteration 46 RMS(Cart)= 0.00025156 RMS(Int)= 0.38079038 Iteration 47 RMS(Cart)= 0.00005470 RMS(Int)= 0.37801052 Iteration 48 RMS(Cart)= 0.00005423 RMS(Int)= 0.37501590 Iteration 49 RMS(Cart)= 0.00005419 RMS(Int)= 0.37148806 Iteration 50 RMS(Cart)= 0.00004959 RMS(Int)= 0.36619462 Iteration 51 RMS(Cart)= 0.00005805 RMS(Int)= 0.14987107 Iteration 52 RMS(Cart)= 0.00023620 RMS(Int)= 0.36875837 Iteration 53 RMS(Cart)= 0.00006723 RMS(Int)= 0.36562146 Iteration 54 RMS(Cart)= 0.00006660 RMS(Int)= 0.36166975 Iteration 55 RMS(Cart)= 0.00006094 RMS(Int)= 0.35181391 Iteration 56 RMS(Cart)= 0.00007491 RMS(Int)= 0.16645527 Iteration 57 RMS(Cart)= 0.00019777 RMS(Int)= 0.35154900 Iteration 58 RMS(Cart)= 0.00008380 RMS(Int)= 0.34623796 Iteration 59 RMS(Cart)= 0.00008444 RMS(Int)= 0.16854572 Iteration 60 RMS(Cart)= 0.00020789 RMS(Int)= 0.34999179 Iteration 61 RMS(Cart)= 0.00008838 RMS(Int)= 0.34579755 Iteration 62 RMS(Cart)= 0.00008741 RMS(Int)= 0.28996476 Iteration 63 RMS(Cart)= 0.00000097 RMS(Int)= 0.26946492 ITry= 5 IFail=0 DXMaxC= 1.62D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57293 0.00429 0.00000 -0.00008 0.00001 2.57294 R2 2.71486 -0.00372 0.00000 -0.00212 0.00001 2.71487 R3 2.05632 0.00041 0.00000 0.00005 0.00000 2.05632 R4 2.74021 -0.01505 0.00000 0.00183 -0.00001 2.74020 R5 2.06040 0.00015 0.00000 0.00005 0.00000 2.06040 R6 2.73595 -0.00725 0.00000 -0.06448 -0.00007 2.73588 R7 2.77474 0.00058 0.00000 -0.02496 -0.00036 2.77438 R8 2.73834 -0.00880 0.00000 -0.00004 -0.00001 2.73833 R9 2.70836 0.01981 0.00000 -0.05335 -0.00024 2.70812 R10 2.57405 0.00280 0.00000 -0.00212 0.00000 2.57405 R11 2.05899 0.00044 0.00000 0.00005 0.00000 2.05899 R12 2.05921 0.00004 0.00000 0.00005 0.00000 2.05921 R13 2.14286 -0.02103 0.00000 -0.00201 -0.00013 2.14273 R14 3.42459 0.11359 0.00000 0.03396 -0.00090 3.42370 R15 2.18361 -0.01035 0.00000 -0.00351 -0.00022 2.18339 R16 3.65781 0.08989 0.00000 0.04709 -0.00050 3.65731 R17 2.05621 -0.00051 0.00000 -0.00029 -0.00002 2.05620 R18 2.10989 0.00031 0.00000 -0.00195 -0.00012 2.10976 R19 3.01419 -0.05159 0.00000 -0.00891 -0.00055 3.01364 R20 2.83556 -0.00873 0.00000 -0.00633 -0.00039 2.83516 A1 2.09515 0.00001 0.00000 -0.00430 0.00000 2.09515 A2 2.12821 -0.00103 0.00000 0.00210 0.00000 2.12821 A3 2.05982 0.00102 0.00000 0.00220 0.00000 2.05982 A4 2.12256 -0.00250 0.00000 0.00003 -0.00001 2.12255 A5 2.11769 0.00099 0.00000 -0.00004 0.00000 2.11769 A6 2.04287 0.00152 0.00000 0.00003 0.00001 2.04288 A7 2.06590 0.00400 0.00000 0.00113 0.00000 2.06590 A8 2.09847 -0.00060 0.00000 -0.00604 -0.00003 2.09844 A9 2.11426 -0.00353 0.00000 0.00484 0.00003 2.11429 A10 2.05429 0.00239 0.00000 0.01397 0.00003 2.05432 A11 2.13513 -0.00577 0.00000 -0.02703 -0.00005 2.13508 A12 2.08874 0.00336 0.00000 0.01399 0.00002 2.08876 A13 2.12441 -0.00260 0.00000 -0.00434 -0.00002 2.12440 A14 2.04107 0.00210 0.00000 0.00227 0.00001 2.04108 A15 2.11757 0.00050 0.00000 0.00205 0.00001 2.11757 A16 2.10383 -0.00131 0.00000 -0.00644 -0.00001 2.10382 A17 2.05596 0.00164 0.00000 0.00327 0.00001 2.05597 A18 2.12340 -0.00033 0.00000 0.00317 0.00000 2.12340 A19 2.05480 -0.01487 0.00000 -0.05006 0.00004 2.05484 A20 1.41505 0.04022 0.00000 0.05967 -0.00014 1.41491 A21 2.21321 0.01682 0.00000 0.04154 -0.00001 2.21320 A22 2.38353 -0.03349 0.00000 -0.02546 0.00002 2.38355 A23 1.96875 -0.01104 0.00000 0.00806 0.00003 1.96878 A24 1.28237 0.02038 0.00000 -0.01335 -0.00002 1.28234 A25 1.39487 0.03706 0.00000 0.07130 -0.00019 1.39467 A26 2.03284 -0.01044 0.00000 -0.03375 -0.00012 2.03272 A27 2.22424 0.01075 0.00000 0.01086 0.00007 2.22431 A28 2.51751 -0.03931 0.00000 -0.03234 0.00011 2.51763 A29 1.30575 0.01694 0.00000 -0.02359 0.00005 1.30580 A30 1.93401 -0.00893 0.00000 0.01369 0.00012 1.93413 A31 1.83240 -0.08327 0.00000 -0.10281 0.00031 1.83271 A32 1.30920 0.05587 0.00000 -0.23833 -0.00032 1.30887 A33 2.85600 0.00150 0.00000 0.00481 -0.00004 2.85597 A34 3.14159 0.03004 0.00000 0.37397 0.00000 3.14158 A35 1.28073 0.08039 0.00000 0.11818 -0.00031 1.28042 A36 1.86086 -0.05059 0.00000 0.25280 0.00032 1.86118 D1 -0.01257 -0.00013 0.00000 0.00086 0.00000 -0.01257 D2 -3.14107 -0.00050 0.00000 -0.00061 -0.00001 -3.14108 D3 3.12566 0.00016 0.00000 0.00088 0.00001 3.12567 D4 -0.00284 -0.00021 0.00000 -0.00059 -0.00001 -0.00285 D5 -0.00615 -0.00006 0.00000 0.00093 0.00000 -0.00614 D6 3.13332 0.00022 0.00000 -0.00061 0.00000 3.13332 D7 3.13868 -0.00033 0.00000 0.00091 0.00000 3.13867 D8 -0.00504 -0.00005 0.00000 -0.00063 0.00000 -0.00505 D9 0.02313 0.00035 0.00000 -0.00181 0.00000 0.02312 D10 3.06348 -0.00130 0.00000 -0.00223 -0.00003 3.06345 D11 -3.13102 0.00070 0.00000 -0.00039 0.00001 -3.13101 D12 -0.09066 -0.00096 0.00000 -0.00081 -0.00002 -0.09069 D13 -0.01521 -0.00036 0.00000 0.00118 0.00001 -0.01521 D14 3.01831 -0.00032 0.00000 0.01207 0.00001 3.01832 D15 -3.05461 0.00113 0.00000 0.00227 0.00004 -3.05457 D16 -0.02109 0.00117 0.00000 0.01316 0.00005 -0.02105 D17 -0.02048 0.00394 0.00000 0.00394 -0.00006 -0.02054 D18 -2.43617 0.02416 0.00000 0.01521 -0.00002 -2.43619 D19 2.77360 -0.03178 0.00000 0.00203 0.00014 2.77374 D20 3.01703 0.00268 0.00000 0.00327 -0.00010 3.01693 D21 0.60134 0.02291 0.00000 0.01453 -0.00005 0.60128 D22 -0.47208 -0.03304 0.00000 0.00135 0.00010 -0.47198 D23 -0.00265 0.00009 0.00000 0.00040 -0.00001 -0.00265 D24 -3.12705 -0.00035 0.00000 0.00177 0.00000 -3.12705 D25 -3.03915 0.00063 0.00000 -0.00754 -0.00001 -3.03916 D26 0.11964 0.00020 0.00000 -0.00618 0.00000 0.11963 D27 -0.53711 -0.02690 0.00000 -0.02315 0.00006 -0.53705 D28 -3.09105 0.00117 0.00000 -0.01509 0.00010 -3.09095 D29 0.54304 0.02594 0.00000 0.00586 -0.00010 0.54294 D30 2.49435 -0.02693 0.00000 -0.01212 0.00007 2.49441 D31 -0.05960 0.00114 0.00000 -0.00406 0.00010 -0.05949 D32 -2.70869 0.02591 0.00000 0.01689 -0.00009 -2.70879 D33 0.01372 0.00006 0.00000 -0.00149 0.00000 0.01372 D34 -3.12566 -0.00023 0.00000 0.00011 0.00000 -3.12567 D35 3.13736 0.00053 0.00000 -0.00291 0.00000 3.13736 D36 -0.00202 0.00024 0.00000 -0.00132 0.00000 -0.00202 D37 -0.85054 0.01248 0.00000 0.04376 -0.00012 -0.85066 D38 2.29105 -0.00026 0.00000 -0.11488 -0.00011 2.29094 D39 -2.28177 0.01022 0.00000 -0.02573 -0.00007 -2.28183 D40 -2.96733 0.00463 0.00000 0.06370 -0.00004 -2.96736 D41 0.17427 -0.00811 0.00000 -0.09493 -0.00003 0.17424 D42 1.88463 0.00237 0.00000 -0.00578 0.00002 1.88465 D43 1.46692 -0.00020 0.00000 0.06534 -0.00005 1.46687 D44 -1.67467 -0.01294 0.00000 -0.09330 -0.00004 -1.67472 D45 0.03569 -0.00246 0.00000 -0.00415 0.00001 0.03570 D46 0.85488 -0.01615 0.00000 -0.02718 0.00016 0.85504 D47 -2.70889 -0.00931 0.00000 -0.01304 -1.63133 1.94297 D48 -2.58214 -0.00738 0.00000 -0.01443 0.00009 -2.58204 D49 2.98186 -0.00447 0.00000 -0.00144 -0.00028 2.98158 D50 -0.58191 0.00237 0.00000 0.01270 -1.63177 -2.21368 D51 -0.45516 0.00429 0.00000 0.01131 -0.00034 -0.45550 D52 -1.47471 0.00009 0.00000 -0.01285 0.00000 -1.47471 D53 1.24470 0.00693 0.00000 0.00129 -1.63149 -0.38679 D54 1.37146 0.00885 0.00000 -0.00010 -0.00007 1.37139 Item Value Threshold Converged? Maximum Force 0.113593 0.000450 NO RMS Force 0.023272 0.000300 NO Maximum Displacement 0.001620 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.992103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228170 0.605814 -0.360832 2 6 0 -2.370364 1.541953 0.130705 3 6 0 -1.140780 1.168123 0.802284 4 6 0 -0.820738 -0.239057 0.918246 5 6 0 -1.764427 -1.192008 0.369499 6 6 0 -2.917793 -0.791179 -0.234217 7 1 0 -0.445847 3.281599 1.004232 8 1 0 -4.159244 0.880059 -0.852743 9 1 0 -2.585129 2.607591 0.046553 10 6 0 -0.190594 2.200879 1.233549 11 6 0 0.435998 -0.699554 1.430358 12 1 0 -1.518083 -2.248017 0.475926 13 1 0 -3.633764 -1.509055 -0.633540 14 16 0 0.990036 0.969777 0.622888 15 1 0 0.594570 -1.776029 1.430243 16 1 0 1.079640 -0.203772 2.196100 17 1 0 0.624421 2.095906 2.045759 18 8 0 1.446570 2.345324 -0.042456 19 8 0 2.149258 0.025799 0.496321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361542 0.000000 3 C 2.454837 1.450049 0.000000 4 C 2.854046 2.488686 1.447768 0.000000 5 C 2.430656 2.810467 2.479205 1.449064 0.000000 6 C 1.436647 2.424118 2.840946 2.455738 1.362127 7 H 4.094454 2.737368 2.233942 3.541604 4.706878 8 H 1.088157 2.146012 3.454449 3.941376 3.394478 9 H 2.141630 1.090317 2.174705 3.460684 3.900615 10 C 3.783272 2.530186 1.468137 2.539644 3.838647 11 C 4.282344 3.819570 2.523672 1.433074 2.491948 12 H 3.430585 3.899927 3.452373 2.172062 1.089573 13 H 2.170610 3.389528 3.929865 3.454569 2.145000 14 S 4.346658 3.444113 2.147533 2.197139 3.510639 15 H 4.847109 4.635584 3.474738 2.151167 2.651627 16 H 5.074501 4.383599 2.958899 2.290326 3.521619 17 H 4.780639 3.597642 2.350095 2.968472 4.396228 18 O 4.998044 3.904404 2.965428 3.569686 4.795094 19 O 5.476118 4.781148 3.496122 3.011486 4.100740 6 7 8 9 10 6 C 0.000000 7 H 4.922580 0.000000 8 H 2.171821 4.796360 0.000000 9 H 3.426534 2.438844 2.504185 0.000000 10 C 4.306316 1.133885 4.674116 2.703362 0.000000 11 C 3.745280 4.099855 5.368796 4.688212 2.973863 12 H 2.141465 5.657336 4.304179 4.989978 4.704136 13 H 1.089688 5.982933 2.456022 4.302202 5.394910 14 S 4.371124 2.748036 5.357296 3.974468 1.811742 15 H 4.009620 5.181077 5.904708 5.589384 4.058445 16 H 4.714972 3.986912 6.157600 5.094590 2.884848 17 H 5.106939 1.906861 5.723901 3.815738 1.155403 18 O 5.377926 2.356567 5.850531 4.041200 2.080712 19 O 5.184221 4.194375 6.507452 5.411318 3.278626 11 12 13 14 15 11 C 0.000000 12 H 2.669664 0.000000 13 H 4.634429 2.500618 0.000000 14 S 1.935363 4.082457 5.394696 0.000000 15 H 1.088092 2.365754 4.712673 2.889233 0.000000 16 H 1.116439 3.726406 5.650381 1.964750 1.814889 17 H 2.868591 5.091597 6.189227 1.851054 3.920667 18 O 3.530115 5.491508 6.404327 1.594752 4.458733 19 O 2.081783 4.315095 6.088983 1.500303 2.556531 16 17 18 19 16 H 0.000000 17 H 2.349115 0.000000 18 O 3.412280 2.258048 0.000000 19 O 2.021394 3.001870 2.482790 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 2.810376 -0.780598 -0.332814 2 6 0 1.675043 -1.413138 0.073029 3 6 0 0.492299 -0.672985 0.467913 4 6 0 0.529226 0.772479 0.395113 5 6 0 1.759787 1.393255 -0.052258 6 6 0 2.852233 0.654199 -0.392476 7 1 0 -0.743623 -2.515808 0.726755 8 1 0 3.705623 -1.330344 -0.616358 9 1 0 1.620181 -2.500754 0.126616 10 6 0 -0.746386 -1.384721 0.806319 11 6 0 -0.632087 1.581168 0.621115 12 1 0 1.778555 2.482045 -0.089051 13 1 0 3.781860 1.122520 -0.714792 14 16 0 -1.460809 -0.002290 -0.121523 15 1 0 -0.507578 2.654678 0.494547 16 1 0 -1.493588 1.358426 1.295383 17 1 0 -1.624777 -0.982556 1.440077 18 8 0 -2.143690 -1.307073 -0.733445 19 8 0 -2.304642 1.163383 -0.545862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0588662 0.8613594 0.6706262 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 345.8411304127 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000034 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.222141311284 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0065 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 0.000041326 -0.008735524 -0.000476713 2 6 0.014613584 0.003354237 0.009802424 3 6 -0.043493255 0.011008714 0.019575156 4 6 -0.042242500 -0.012391538 0.010149384 5 6 0.008932235 0.003747949 0.005720805 6 6 -0.004048043 0.005805832 -0.002161744 7 1 0.012204280 -0.019695602 -0.002720157 8 1 -0.000054920 0.001072231 -0.000202165 9 1 -0.000127720 0.000095120 -0.000367373 10 6 -0.056576985 -0.003525378 0.034397955 11 6 -0.053309330 -0.002443220 0.032380919 12 1 -0.000317580 -0.000599845 -0.000784140 13 1 0.000578527 -0.000743441 0.000186920 14 16 0.194397887 0.050099596 -0.136375706 15 1 0.013283414 0.002451198 -0.012341483 16 1 -0.017018494 -0.025523712 0.031356914 17 1 -0.037315296 0.025723626 0.026181544 18 8 0.000391229 -0.057954447 0.003484061 19 8 0.010061640 0.028254203 -0.017806602 ------------------------------------------------------------------- Cartesian Forces: Max 0.194397887 RMS 0.038007749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110042240 RMS 0.022860289 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. SLEqS3 Cycle: 571 Max:0.575018E-01 RMS:0.954357E-02 Conv:0.883288E-07 SLEqS3 Cycle: 571 Max:0.575018E-01 RMS:0.954357E-02 Conv:0.883288E-07 Iteration 1 RMS(Cart)= 0.01119991 RMS(Int)= 0.00511832 New curvilinear step failed, DQL= 5.40D+00 SP=-1.42D-01. ITry= 1 IFail=1 DXMaxC= 4.07D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.517516E-01 RMS:0.858921E-02 Conv:0.794959E-07 SLEqS3 Cycle: 571 Max:0.517516E-01 RMS:0.858921E-02 Conv:0.794959E-07 Iteration 1 RMS(Cart)= 0.01008003 RMS(Int)= 0.00460635 New curvilinear step failed, DQL= 5.41D+00 SP=-1.43D-01. ITry= 2 IFail=1 DXMaxC= 3.66D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.460014E-01 RMS:0.763486E-02 Conv:0.706630E-07 SLEqS3 Cycle: 571 Max:0.460014E-01 RMS:0.763486E-02 Conv:0.706630E-07 Iteration 1 RMS(Cart)= 0.00896010 RMS(Int)= 0.00409444 New curvilinear step failed, DQL= 5.41D+00 SP=-1.44D-01. ITry= 3 IFail=1 DXMaxC= 3.25D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.402513E-01 RMS:0.668050E-02 Conv:0.618301E-07 SLEqS3 Cycle: 571 Max:0.402513E-01 RMS:0.668050E-02 Conv:0.618301E-07 Iteration 1 RMS(Cart)= 0.00784013 RMS(Int)= 0.00358256 New curvilinear step failed, DQL= 5.42D+00 SP=-1.45D-01. ITry= 4 IFail=1 DXMaxC= 2.85D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.345011E-01 RMS:0.572614E-02 Conv:0.529973E-07 SLEqS3 Cycle: 571 Max:0.345011E-01 RMS:0.572614E-02 Conv:0.529973E-07 Iteration 1 RMS(Cart)= 0.00672013 RMS(Int)= 0.00307072 New curvilinear step failed, DQL= 5.42D+00 SP=-1.45D-01. ITry= 5 IFail=1 DXMaxC= 2.44D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.287509E-01 RMS:0.477179E-02 Conv:0.441644E-07 SLEqS3 Cycle: 571 Max:0.287509E-01 RMS:0.477179E-02 Conv:0.441644E-07 Iteration 1 RMS(Cart)= 0.00560012 RMS(Int)= 0.00255889 New curvilinear step failed, DQL= 5.42D+00 SP=-1.46D-01. ITry= 6 IFail=1 DXMaxC= 2.03D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.230007E-01 RMS:0.381743E-02 Conv:0.353315E-07 SLEqS3 Cycle: 571 Max:0.230007E-01 RMS:0.381743E-02 Conv:0.353315E-07 Iteration 1 RMS(Cart)= 0.00448010 RMS(Int)= 0.00204709 New curvilinear step failed, DQL= 5.43D+00 SP=-1.47D-01. ITry= 7 IFail=1 DXMaxC= 1.63D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.172505E-01 RMS:0.286307E-02 Conv:0.264986E-07 SLEqS3 Cycle: 571 Max:0.172505E-01 RMS:0.286307E-02 Conv:0.264986E-07 Iteration 1 RMS(Cart)= 0.00336010 RMS(Int)= 0.00153528 New curvilinear step failed, DQL= 5.43D+00 SP=-1.47D-01. ITry= 8 IFail=1 DXMaxC= 1.22D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.115004E-01 RMS:0.190871E-02 Conv:0.176658E-07 SLEqS3 Cycle: 571 Max:0.115004E-01 RMS:0.190871E-02 Conv:0.176658E-07 Iteration 1 RMS(Cart)= 0.00224012 RMS(Int)= 0.00102347 New curvilinear step failed, DQL= 5.43D+00 SP=-1.48D-01. ITry= 9 IFail=1 DXMaxC= 8.13D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.575018E-02 RMS:0.954357E-03 Conv:0.883288E-08 SLEqS3 Cycle: 571 Max:0.575018E-02 RMS:0.954357E-03 Conv:0.883288E-08 Iteration 1 RMS(Cart)= 0.00112017 RMS(Int)= 0.00051165 New curvilinear step failed, DQL= 5.44D+00 SP=-1.48D-01. ITry=10 IFail=1 DXMaxC= 4.07D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00328960 RMS(Int)= 0.51386508 XScale= 0.02021606 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00065792 RMS(Int)= 0.51775324 XScale= 0.02006550 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00013158 RMS(Int)= 0.51808320 XScale= 0.02005297 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.01037044 XScale=478.69262127 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00002632 RMS(Int)= 0.01035417 XScale=112.24771940 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00002632 RMS(Int)= 0.01034613 XScale= 24.00325120 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00002632 RMS(Int)= 0.51537942 XScale= 0.02015823 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.51528945 XScale= 0.02016175 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.01035393 XScale= 16.07489165 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.01038537 XScale= 9.73583639 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.01056759 XScale= 4.63374113 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00000524 RMS(Int)= 0.02320482 XScale= 0.49981525 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.02307311 XScale= 0.50338006 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.01069359 XScale= 3.73899707 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.01093727 XScale= 2.88061382 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.01149402 XScale= 2.05675656 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.01318909 XScale= 1.26560730 RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.02298649 XScale= 0.50575502 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.02297958 XScale= 0.50594556 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.01392637 XScale= 1.11136153 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.01496879 XScale= 0.95833735 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.01496877 XScale= 0.95833931 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.01410587 XScale= 1.08066929 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57294 0.00429 0.00000 0.00195 0.00001 2.57295 R2 2.71487 -0.00359 0.00000 -0.00163 -0.00001 2.71486 R3 2.05632 0.00041 0.00000 0.00019 0.00000 2.05632 R4 2.74020 -0.01514 0.00000 -0.00688 -0.00004 2.74015 R5 2.06040 0.00015 0.00000 0.00007 0.00000 2.06040 R6 2.73588 -0.00208 0.00000 -0.00095 -0.00001 2.73588 R7 2.77438 0.00264 0.00000 0.00120 0.00001 2.77438 R8 2.73833 -0.00877 0.00000 -0.00399 -0.00002 2.73831 R9 2.70812 0.02363 0.00000 0.01074 0.00006 2.70818 R10 2.57405 0.00292 0.00000 0.00133 0.00001 2.57406 R11 2.05899 0.00043 0.00000 0.00020 0.00000 2.05900 R12 2.05921 0.00004 0.00000 0.00002 0.00000 2.05921 R13 2.14273 -0.02097 0.00000 -0.00953 -0.00006 2.14267 R14 3.42370 0.11004 0.00000 0.05000 0.00030 3.42400 R15 2.18339 -0.01025 0.00000 -0.00466 -0.00003 2.18337 R16 3.65731 0.08579 0.00000 0.03898 0.00023 3.65754 R17 2.05620 -0.00049 0.00000 -0.00022 0.00000 2.05619 R18 2.10976 0.00036 0.00000 0.00016 0.00000 2.10977 R19 3.01364 -0.05133 0.00000 -0.02332 -0.00014 3.01350 R20 2.83516 -0.00850 0.00000 -0.00386 -0.00002 2.83514 A1 2.09515 0.00037 0.00000 0.00017 0.00000 2.09515 A2 2.12821 -0.00121 0.00000 -0.00055 0.00000 2.12821 A3 2.05982 0.00084 0.00000 0.00038 0.00000 2.05983 A4 2.12255 -0.00239 0.00000 -0.00109 -0.00001 2.12254 A5 2.11769 0.00093 0.00000 0.00042 0.00000 2.11769 A6 2.04288 0.00146 0.00000 0.00067 0.00000 2.04288 A7 2.06590 0.00371 0.00000 0.00169 0.00001 2.06591 A8 2.09844 -0.00061 0.00000 -0.00028 0.00000 2.09844 A9 2.11429 -0.00326 0.00000 -0.00148 -0.00001 2.11428 A10 2.05432 0.00139 0.00000 0.00063 0.00000 2.05432 A11 2.13508 -0.00371 0.00000 -0.00169 -0.00001 2.13507 A12 2.08876 0.00222 0.00000 0.00101 0.00001 2.08877 A13 2.12440 -0.00224 0.00000 -0.00102 -0.00001 2.12439 A14 2.04108 0.00192 0.00000 0.00087 0.00001 2.04109 A15 2.11757 0.00032 0.00000 0.00015 0.00000 2.11757 A16 2.10382 -0.00084 0.00000 -0.00038 0.00000 2.10382 A17 2.05597 0.00141 0.00000 0.00064 0.00000 2.05597 A18 2.12340 -0.00056 0.00000 -0.00026 0.00000 2.12339 A19 2.05484 -0.01119 0.00000 -0.00509 -0.00003 2.05481 A20 1.41491 0.03511 0.00000 0.01595 0.00010 1.41500 A21 2.21320 0.01388 0.00000 0.00631 0.00004 2.21324 A22 2.38355 -0.03098 0.00000 -0.01408 -0.00008 2.38346 A23 1.96878 -0.01161 0.00000 -0.00528 -0.00003 1.96874 A24 1.28234 0.02132 0.00000 0.00969 0.00006 1.28240 A25 1.39467 0.03132 0.00000 0.01423 0.00009 1.39476 A26 2.03272 -0.00761 0.00000 -0.00346 -0.00002 2.03270 A27 2.22431 0.00960 0.00000 0.00436 0.00003 2.22433 A28 2.51763 -0.03646 0.00000 -0.01657 -0.00010 2.51753 A29 1.30580 0.01849 0.00000 0.00840 0.00005 1.30585 A30 1.93413 -0.00990 0.00000 -0.00450 -0.00003 1.93410 A31 1.83271 -0.07413 0.00000 -0.03368 -0.00020 1.83251 A32 1.30887 0.07604 0.00000 0.03455 0.00021 1.30908 A33 2.85597 0.00131 0.00000 0.00059 0.00000 2.85597 A34 3.14158 0.00411 0.00000 0.00187 0.00001 3.14159 A35 1.28042 0.07042 0.00000 0.03200 0.00019 1.28061 A36 1.86118 -0.07119 0.00000 -0.03235 -0.00019 1.86098 D1 -0.01257 -0.00027 0.00000 -0.00012 0.00000 -0.01257 D2 -3.14108 -0.00053 0.00000 -0.00024 0.00000 -3.14109 D3 3.12567 0.00007 0.00000 0.00003 0.00000 3.12567 D4 -0.00285 -0.00019 0.00000 -0.00009 0.00000 -0.00285 D5 -0.00614 -0.00012 0.00000 -0.00005 0.00000 -0.00614 D6 3.13332 0.00031 0.00000 0.00014 0.00000 3.13332 D7 3.13867 -0.00044 0.00000 -0.00020 0.00000 3.13867 D8 -0.00505 -0.00002 0.00000 -0.00001 0.00000 -0.00505 D9 0.02312 0.00055 0.00000 0.00025 0.00000 0.02313 D10 3.06345 -0.00134 0.00000 -0.00061 0.00000 3.06344 D11 -3.13101 0.00080 0.00000 0.00036 0.00000 -3.13101 D12 -0.09069 -0.00109 0.00000 -0.00050 0.00000 -0.09069 D13 -0.01521 -0.00044 0.00000 -0.00020 0.00000 -0.01521 D14 3.01832 -0.00136 0.00000 -0.00062 0.00000 3.01831 D15 -3.05457 0.00130 0.00000 0.00059 0.00000 -3.05457 D16 -0.02105 0.00039 0.00000 0.00018 0.00000 -0.02104 D17 -0.02054 0.00344 0.00000 0.00157 0.00001 -0.02053 D18 -2.43619 0.02252 0.00000 0.01023 0.00006 -2.43613 D19 2.77374 -0.03166 0.00000 -0.01438 -0.00009 2.77365 D20 3.01693 0.00191 0.00000 0.00087 0.00001 3.01694 D21 0.60128 0.02099 0.00000 0.00954 0.00006 0.60134 D22 -0.47198 -0.03319 0.00000 -0.01508 -0.00009 -0.47207 D23 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D24 -3.12705 -0.00052 0.00000 -0.00024 0.00000 -3.12705 D25 -3.03916 0.00127 0.00000 0.00058 0.00000 -3.03915 D26 0.11963 0.00075 0.00000 0.00034 0.00000 0.11964 D27 -0.53705 -0.02454 0.00000 -0.01115 -0.00007 -0.53711 D28 -3.09095 0.00255 0.00000 0.00116 0.00001 -3.09095 D29 0.54294 0.02566 0.00000 0.01166 0.00007 0.54301 D30 2.49441 -0.02553 0.00000 -0.01160 -0.00007 2.49434 D31 -0.05949 0.00156 0.00000 0.00071 0.00000 -0.05949 D32 -2.70879 0.02467 0.00000 0.01121 0.00007 -2.70872 D33 0.01372 0.00023 0.00000 0.00010 0.00000 0.01372 D34 -3.12567 -0.00022 0.00000 -0.00010 0.00000 -3.12567 D35 3.13736 0.00078 0.00000 0.00036 0.00000 3.13736 D36 -0.00202 0.00034 0.00000 0.00015 0.00000 -0.00202 D37 -0.85066 0.00984 0.00000 0.00447 0.00003 -0.85064 D38 2.29094 0.00607 0.00000 0.00276 0.00002 2.29096 D39 -2.28183 0.01186 0.00000 0.00539 0.00003 -2.28180 D40 -2.96736 0.00105 0.00000 0.00048 0.00000 -2.96736 D41 0.17424 -0.00273 0.00000 -0.00124 -0.00001 0.17423 D42 1.88465 0.00307 0.00000 0.00139 0.00001 1.88466 D43 1.46687 -0.00390 0.00000 -0.00177 -0.00001 1.46686 D44 -1.67472 -0.00767 0.00000 -0.00348 -0.00002 -1.67474 D45 0.03570 -0.00187 0.00000 -0.00085 -0.00001 0.03569 D46 0.85504 -0.01445 0.00000 -0.00656 -0.00004 0.85500 D47 1.94297 -0.00841 0.00000 -0.00382 0.05818 2.00114 D48 -2.58204 -0.00660 0.00000 -0.00300 -0.00002 -2.58206 D49 2.98158 -0.00445 0.00000 -0.00202 -0.00001 2.98157 D50 -2.21368 0.00159 0.00000 0.00072 0.05820 -2.15548 D51 -0.45550 0.00340 0.00000 0.00154 0.00001 -0.45549 D52 -1.47471 0.00080 0.00000 0.00036 0.00000 -1.47471 D53 -0.38679 0.00683 0.00000 0.00310 0.05822 -0.32857 D54 1.37139 0.00864 0.00000 0.00393 0.00002 1.37141 Item Value Threshold Converged? Maximum Force 0.110042 0.000450 NO RMS Force 0.022860 0.000300 NO Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-8.612683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228202 0.605810 -0.360830 2 6 0 -2.370398 1.541951 0.130722 3 6 0 -1.140840 1.168116 0.802299 4 6 0 -0.820793 -0.239061 0.918257 5 6 0 -1.764462 -1.192009 0.369503 6 6 0 -2.917827 -0.791178 -0.234222 7 1 0 -0.445923 3.281552 1.004264 8 1 0 -4.159272 0.880060 -0.852748 9 1 0 -2.585160 2.607591 0.046576 10 6 0 -0.190651 2.200868 1.233578 11 6 0 0.435976 -0.699551 1.430389 12 1 0 -1.518113 -2.248019 0.475926 13 1 0 -3.633791 -1.509055 -0.633556 14 16 0 0.990210 0.969806 0.622809 15 1 0 0.594545 -1.776026 1.430260 16 1 0 1.079596 -0.203813 2.196179 17 1 0 0.624307 2.095954 2.045833 18 8 0 1.446852 2.345214 -0.042568 19 8 0 2.149509 0.025947 0.496204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361548 0.000000 3 C 2.454819 1.450027 0.000000 4 C 2.854030 2.488672 1.447765 0.000000 5 C 2.430654 2.810465 2.479194 1.449051 0.000000 6 C 1.436642 2.424120 2.840931 2.455726 1.362131 7 H 4.094405 2.737313 2.233900 3.541559 4.706826 8 H 1.088157 2.146016 3.454429 3.941361 3.394478 9 H 2.141637 1.090317 2.174688 3.460671 3.900614 10 C 3.783261 2.530169 1.468141 2.539638 3.838635 11 C 4.282363 3.819581 2.523692 1.433108 2.491971 12 H 3.430584 3.899927 3.452365 2.172055 1.089573 13 H 2.170608 3.389532 3.929851 3.454557 2.145003 14 S 4.346842 3.444297 2.147771 2.197358 3.510815 15 H 4.847117 4.635586 3.474747 2.151184 2.651639 16 H 5.074536 4.383635 2.958957 2.290373 3.521639 17 H 4.780626 3.597613 2.350108 2.968508 4.396248 18 O 4.998295 3.904697 2.965723 3.569857 4.795236 19 O 5.476361 4.781360 3.496376 3.011819 4.101053 6 7 8 9 10 6 C 0.000000 7 H 4.922528 0.000000 8 H 2.171819 4.796312 0.000000 9 H 3.426536 2.438796 2.504191 0.000000 10 C 4.306305 1.133855 4.674103 2.703345 0.000000 11 C 3.745306 4.099818 5.368816 4.688218 2.973857 12 H 2.141470 5.657286 4.304180 4.989977 4.704124 13 H 1.089688 5.982882 2.456023 4.302207 5.394899 14 S 4.371306 2.748119 5.357470 3.974627 1.811901 15 H 4.009636 5.181036 5.904717 5.589383 4.058436 16 H 4.715001 3.986933 6.157635 5.094627 2.884895 17 H 5.106946 1.906804 5.723879 3.815689 1.155388 18 O 5.378114 2.356944 5.850785 4.041523 2.081058 19 O 5.184507 4.194444 6.507680 5.411483 3.278773 11 12 13 14 15 11 C 0.000000 12 H 2.669685 0.000000 13 H 4.634454 2.500622 0.000000 14 S 1.935488 4.082604 5.394867 0.000000 15 H 1.088091 2.365767 4.712689 2.889311 0.000000 16 H 1.116440 3.726411 5.650405 1.964908 1.814872 17 H 2.868638 5.091627 6.189234 1.851240 3.920720 18 O 3.530165 5.491597 6.404498 1.594678 4.458730 19 O 2.082125 4.315412 6.089266 1.500291 2.556850 16 17 18 19 16 H 0.000000 17 H 2.349217 0.000000 18 O 3.412390 2.258346 0.000000 19 O 2.021736 3.002086 2.482540 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 2.810450 -0.780573 -0.332896 2 6 0 1.675140 -1.413127 0.073010 3 6 0 0.492432 -0.672990 0.467950 4 6 0 0.529335 0.772472 0.395149 5 6 0 1.759851 1.393265 -0.052283 6 6 0 2.852290 0.654219 -0.392560 7 1 0 -0.743436 -2.515789 0.726853 8 1 0 3.705687 -1.330313 -0.616487 9 1 0 1.620289 -2.500744 0.126600 10 6 0 -0.746236 -1.384733 0.806419 11 6 0 -0.632013 1.581152 0.621217 12 1 0 1.778603 2.482056 -0.089079 13 1 0 3.781894 1.122552 -0.714926 14 16 0 -1.460927 -0.002305 -0.121533 15 1 0 -0.507516 2.654661 0.494634 16 1 0 -1.493459 1.358442 1.295567 17 1 0 -1.624571 -0.982645 1.440275 18 8 0 -2.143882 -1.306940 -0.733495 19 8 0 -2.304888 1.163258 -0.545873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0588825 0.8612632 0.6705851 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 345.8351543524 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000014 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.221983986130 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0065 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 0.000039805 -0.008740507 -0.000477620 2 6 0.014608258 0.003355638 0.009800974 3 6 -0.043449695 0.010993912 0.019582553 4 6 -0.042205348 -0.012373025 0.010159659 5 6 0.008937179 0.003747179 0.005725130 6 6 -0.004052191 0.005811151 -0.002163792 7 1 0.012210710 -0.019687228 -0.002729125 8 1 -0.000054997 0.001072428 -0.000202341 9 1 -0.000129009 0.000095592 -0.000368071 10 6 -0.056526377 -0.003609728 0.034379488 11 6 -0.053310157 -0.002369942 0.032342059 12 1 -0.000317948 -0.000600236 -0.000784337 13 1 0.000578454 -0.000743742 0.000186689 14 16 0.194341169 0.050105789 -0.136328286 15 1 0.013285468 0.002454409 -0.012345219 16 1 -0.017020684 -0.025515517 0.031328860 17 1 -0.037317703 0.025710014 0.026160587 18 8 0.000362887 -0.057950561 0.003502297 19 8 0.010020180 0.028244374 -0.017769505 ------------------------------------------------------------------- Cartesian Forces: Max 0.194341169 RMS 0.037994517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109960488 RMS 0.022854578 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 5 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. SLEqS3 Cycle: 571 Max:0.644439E-01 RMS:0.119373E-01 Conv:0.884019E-07 SLEqS3 Cycle: 571 Max:0.644439E-01 RMS:0.119373E-01 Conv:0.884019E-07 Iteration 1 RMS(Cart)= 0.00962679 RMS(Int)= 0.00600444 SLEqS3 Cycle: 22 Max:0.303124E-01 RMS: 3614.00 Conv:0.206272E-01 Iteration 2 RMS(Cart)= 0.00496026 RMS(Int)= 0.00504659 SLEqS3 Cycle: 571 Max:0.427700E-02 RMS:0.980201E-03 Conv:0.640289E-03 SLEqS3 Cycle: 45 Max:0.427254E-01 RMS: 112.249 Conv:0.640289E-03 Iteration 3 RMS(Cart)= 0.00008387 RMS(Int)= 0.00501099 SLEqS3 Cycle: 571 Max:0.470874E-01 RMS:0.791975E-02 Conv:0.338550E-05 SLEqS3 Cycle: 571 Max:0.470940E-01 RMS:0.792066E-02 Conv:0.338550E-05 Iteration 4 RMS(Cart)= 0.00398779 RMS(Int)= 0.00364922 Iteration 5 RMS(Cart)= 0.00000155 RMS(Int)= 0.00364809 Iteration 6 RMS(Cart)= 0.00000154 RMS(Int)= 0.00364697 Iteration 7 RMS(Cart)= 0.00000154 RMS(Int)= 0.00364584 Iteration 8 RMS(Cart)= 0.00000154 RMS(Int)= 0.00364471 Iteration 9 RMS(Cart)= 0.00000154 RMS(Int)= 0.00364358 Iteration 10 RMS(Cart)= 0.00000154 RMS(Int)= 0.00364246 Iteration 11 RMS(Cart)= 0.00000154 RMS(Int)= 0.00364133 Iteration 12 RMS(Cart)= 0.00000154 RMS(Int)= 0.00364021 Iteration 13 RMS(Cart)= 0.00000154 RMS(Int)= 0.00363908 Iteration 14 RMS(Cart)= 0.00000154 RMS(Int)= 0.00363796 Iteration 15 RMS(Cart)= 0.00000153 RMS(Int)= 0.00363684 Iteration 16 RMS(Cart)= 0.00000153 RMS(Int)= 0.00363572 Iteration 17 RMS(Cart)= 0.00000153 RMS(Int)= 0.00363460 Iteration 18 RMS(Cart)= 0.00000153 RMS(Int)= 0.00363348 Iteration 19 RMS(Cart)= 0.00000153 RMS(Int)= 0.00363236 Iteration 20 RMS(Cart)= 0.00000153 RMS(Int)= 0.00363124 Iteration 21 RMS(Cart)= 0.00000153 RMS(Int)= 0.00363012 Iteration 22 RMS(Cart)= 0.00000153 RMS(Int)= 0.00362901 Iteration 23 RMS(Cart)= 0.00000153 RMS(Int)= 0.00362789 Iteration 24 RMS(Cart)= 0.00000153 RMS(Int)= 0.00362677 Iteration 25 RMS(Cart)= 0.00000152 RMS(Int)= 0.00362566 Iteration 26 RMS(Cart)= 0.00000152 RMS(Int)= 0.00362455 Iteration 27 RMS(Cart)= 0.00000152 RMS(Int)= 0.00362343 Iteration 28 RMS(Cart)= 0.00000152 RMS(Int)= 0.00362232 Iteration 29 RMS(Cart)= 0.00000152 RMS(Int)= 0.00362121 Iteration 30 RMS(Cart)= 0.00000152 RMS(Int)= 0.00362010 Iteration 31 RMS(Cart)= 0.00000152 RMS(Int)= 0.00361899 Iteration 32 RMS(Cart)= 0.00000152 RMS(Int)= 0.00361788 Iteration 33 RMS(Cart)= 0.00000152 RMS(Int)= 0.00361677 Iteration 34 RMS(Cart)= 0.00000152 RMS(Int)= 0.00361566 Iteration 35 RMS(Cart)= 0.00000151 RMS(Int)= 0.00361455 Iteration 36 RMS(Cart)= 0.00000151 RMS(Int)= 0.00361345 Iteration 37 RMS(Cart)= 0.00000151 RMS(Int)= 0.00361234 Iteration 38 RMS(Cart)= 0.00000151 RMS(Int)= 0.00361124 Iteration 39 RMS(Cart)= 0.00000151 RMS(Int)= 0.00361013 Iteration 40 RMS(Cart)= 0.00000151 RMS(Int)= 0.00360903 Iteration 41 RMS(Cart)= 0.00000151 RMS(Int)= 0.00360793 Iteration 42 RMS(Cart)= 0.00000151 RMS(Int)= 0.00360682 Iteration 43 RMS(Cart)= 0.00000151 RMS(Int)= 0.00360572 Iteration 44 RMS(Cart)= 0.00000151 RMS(Int)= 0.00360462 Iteration 45 RMS(Cart)= 0.00000150 RMS(Int)= 0.00360352 Iteration 46 RMS(Cart)= 0.00000150 RMS(Int)= 0.00360242 Iteration 47 RMS(Cart)= 0.00000150 RMS(Int)= 0.00360132 Iteration 48 RMS(Cart)= 0.00000150 RMS(Int)= 0.00360023 Iteration 49 RMS(Cart)= 0.00000150 RMS(Int)= 0.00359913 Iteration 50 RMS(Cart)= 0.00000150 RMS(Int)= 0.00359803 Iteration 51 RMS(Cart)= 0.00000150 RMS(Int)= 0.00359694 Iteration 52 RMS(Cart)= 0.00000150 RMS(Int)= 0.00359584 Iteration 53 RMS(Cart)= 0.00000150 RMS(Int)= 0.00359475 Iteration 54 RMS(Cart)= 0.00000150 RMS(Int)= 0.00359366 Iteration 55 RMS(Cart)= 0.00000149 RMS(Int)= 0.00359256 Iteration 56 RMS(Cart)= 0.00000149 RMS(Int)= 0.00359147 Iteration 57 RMS(Cart)= 0.00000149 RMS(Int)= 0.00359038 Iteration 58 RMS(Cart)= 0.00000149 RMS(Int)= 0.00358929 Iteration 59 RMS(Cart)= 0.00000149 RMS(Int)= 0.00358820 Iteration 60 RMS(Cart)= 0.00000149 RMS(Int)= 0.00358711 Iteration 61 RMS(Cart)= 0.00000149 RMS(Int)= 0.00358602 Iteration 62 RMS(Cart)= 0.00000149 RMS(Int)= 0.00358494 Iteration 63 RMS(Cart)= 0.00000149 RMS(Int)= 0.00358385 Iteration 64 RMS(Cart)= 0.00000149 RMS(Int)= 0.00358276 Iteration 65 RMS(Cart)= 0.00000148 RMS(Int)= 0.00358168 Iteration 66 RMS(Cart)= 0.00000148 RMS(Int)= 0.00358059 Iteration 67 RMS(Cart)= 0.00000148 RMS(Int)= 0.00357951 Iteration 68 RMS(Cart)= 0.00000148 RMS(Int)= 0.00357842 Iteration 69 RMS(Cart)= 0.00000148 RMS(Int)= 0.00357734 Iteration 70 RMS(Cart)= 0.00000148 RMS(Int)= 0.00357626 Iteration 71 RMS(Cart)= 0.00000148 RMS(Int)= 0.00357518 Iteration 72 RMS(Cart)= 0.00000148 RMS(Int)= 0.00357410 Iteration 73 RMS(Cart)= 0.00000148 RMS(Int)= 0.00357302 Iteration 74 RMS(Cart)= 0.00000148 RMS(Int)= 0.00357194 Iteration 75 RMS(Cart)= 0.00000147 RMS(Int)= 0.00357086 Iteration 76 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356978 Iteration 77 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356871 Iteration 78 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356763 Iteration 79 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356655 Iteration 80 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356548 Iteration 81 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356441 Iteration 82 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356333 Iteration 83 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356226 Iteration 84 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356119 Iteration 85 RMS(Cart)= 0.00000147 RMS(Int)= 0.00356012 Iteration 86 RMS(Cart)= 0.00000146 RMS(Int)= 0.00355905 Iteration 87 RMS(Cart)= 0.00000146 RMS(Int)= 0.00355798 Iteration 88 RMS(Cart)= 0.00000146 RMS(Int)= 0.00355691 Iteration 89 RMS(Cart)= 0.00000146 RMS(Int)= 0.00355584 Iteration 90 RMS(Cart)= 0.00000146 RMS(Int)= 0.00355477 Iteration 91 RMS(Cart)= 0.00000146 RMS(Int)= 0.00355370 Iteration 92 RMS(Cart)= 0.00000146 RMS(Int)= 0.00355264 Iteration 93 RMS(Cart)= 0.00000146 RMS(Int)= 0.00355157 Iteration 94 RMS(Cart)= 0.00000146 RMS(Int)= 0.00355051 Iteration 95 RMS(Cart)= 0.00000146 RMS(Int)= 0.00354944 Iteration 96 RMS(Cart)= 0.00000145 RMS(Int)= 0.00354838 Iteration 97 RMS(Cart)= 0.00000145 RMS(Int)= 0.00354732 Iteration 98 RMS(Cart)= 0.00000145 RMS(Int)= 0.00354625 Iteration 99 RMS(Cart)= 0.00000145 RMS(Int)= 0.00354519 Iteration100 RMS(Cart)= 0.00000145 RMS(Int)= 0.00354413 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 7.48D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 571 Max:0.580014E-01 RMS:0.107437E-01 Conv:0.795617E-07 SLEqS3 Cycle: 571 Max:0.580014E-01 RMS:0.107437E-01 Conv:0.795617E-07 Iteration 1 RMS(Cart)= 0.00869097 RMS(Int)= 0.00538686 SLEqS3 Cycle: 30 Max:0.592033E-01 RMS: 5.27596 Conv:0.301059E-04 Iteration 2 RMS(Cart)= 0.00061293 RMS(Int)= 0.00519345 SLEqS3 Cycle: 571 Max:0.609771E-01 RMS:0.106788E-01 Conv:0.742862E-05 SLEqS3 Cycle: 571 Max:0.608110E-01 RMS:0.106753E-01 Conv:0.742862E-05 Iteration 3 RMS(Cart)= 0.00321248 RMS(Int)= 0.00448420 SLEqS3 Cycle: 15 Max:0.601287E-01 RMS: 11.6983 Conv:0.667752E-04 Iteration 4 RMS(Cart)= 0.00022390 RMS(Int)= 0.00445347 SLEqS3 Cycle: 571 Max:0.590079E-01 RMS:0.105421E-01 Conv:0.135399E-04 SLEqS3 Cycle: 571 Max:0.424943E-01 RMS:0.713812E-02 Conv:0.135399E-04 Iteration 5 RMS(Cart)= 0.00323359 RMS(Int)= 0.00330387 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00330345 ITry= 2 IFail=0 DXMaxC= 6.58D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57295 0.00428 0.00000 0.00195 -0.00012 2.57284 R2 2.71486 -0.00363 0.00000 -0.00165 -0.00115 2.71371 R3 2.05632 0.00041 0.00000 0.00019 0.00027 2.05658 R4 2.74015 -0.01511 0.00000 -0.00687 -0.00726 2.73289 R5 2.06040 0.00015 0.00000 0.00007 0.00054 2.06094 R6 2.73588 -0.00217 0.00000 -0.00099 -0.00232 2.73356 R7 2.77438 0.00271 0.00000 0.00123 -0.00549 2.76890 R8 2.73831 -0.00877 0.00000 -0.00399 -0.00375 2.73456 R9 2.70818 0.02340 0.00000 0.01064 0.01354 2.72173 R10 2.57406 0.00290 0.00000 0.00132 0.00291 2.57696 R11 2.05900 0.00043 0.00000 0.00020 -0.00029 2.05870 R12 2.05921 0.00004 0.00000 0.00002 -0.00033 2.05888 R13 2.14267 -0.02096 0.00000 -0.00953 -0.00813 2.13454 R14 3.42400 0.10996 0.00000 0.05000 0.04507 3.46907 R15 2.18337 -0.01027 0.00000 -0.00467 -0.00426 2.17911 R16 3.65754 0.08580 0.00000 0.03901 0.01645 3.67399 R17 2.05619 -0.00049 0.00000 -0.00022 -0.00062 2.05557 R18 2.10977 0.00035 0.00000 0.00016 0.00022 2.10999 R19 3.01350 -0.05134 0.00000 -0.02334 -0.00849 3.00502 R20 2.83514 -0.00853 0.00000 -0.00388 -0.00363 2.83151 A1 2.09515 0.00036 0.00000 0.00016 -0.00082 2.09433 A2 2.12821 -0.00121 0.00000 -0.00055 -0.00055 2.12766 A3 2.05983 0.00085 0.00000 0.00038 0.00137 2.06120 A4 2.12254 -0.00234 0.00000 -0.00107 -0.00196 2.12059 A5 2.11769 0.00090 0.00000 0.00041 0.00105 2.11874 A6 2.04288 0.00144 0.00000 0.00066 0.00092 2.04380 A7 2.06591 0.00364 0.00000 0.00165 0.00531 2.07122 A8 2.09844 -0.00079 0.00000 -0.00036 -0.00186 2.09658 A9 2.11428 -0.00301 0.00000 -0.00137 -0.00356 2.11072 A10 2.05432 0.00144 0.00000 0.00066 -0.00222 2.05210 A11 2.13507 -0.00376 0.00000 -0.00171 -0.00182 2.13324 A12 2.08877 0.00222 0.00000 0.00101 0.00391 2.09267 A13 2.12439 -0.00224 0.00000 -0.00102 -0.00099 2.12340 A14 2.04109 0.00192 0.00000 0.00087 0.00072 2.04181 A15 2.11757 0.00032 0.00000 0.00015 0.00029 2.11786 A16 2.10382 -0.00087 0.00000 -0.00040 0.00067 2.10449 A17 2.05597 0.00142 0.00000 0.00065 -0.00034 2.05563 A18 2.12339 -0.00055 0.00000 -0.00025 -0.00033 2.12307 A19 2.05481 -0.01137 0.00000 -0.00517 -0.00396 2.05085 A20 1.41500 0.03506 0.00000 0.01594 0.01179 1.42680 A21 2.21324 0.01406 0.00000 0.00639 0.00602 2.21925 A22 2.38346 -0.03083 0.00000 -0.01402 -0.01188 2.37159 A23 1.96874 -0.01158 0.00000 -0.00527 -0.00538 1.96336 A24 1.28240 0.02128 0.00000 0.00968 0.01000 1.29240 A25 1.39476 0.03143 0.00000 0.01429 0.01001 1.40477 A26 2.03270 -0.00762 0.00000 -0.00347 -0.00193 2.03077 A27 2.22433 0.00952 0.00000 0.00433 0.00465 2.22899 A28 2.51753 -0.03642 0.00000 -0.01656 -0.01595 2.50158 A29 1.30585 0.01834 0.00000 0.00834 0.01023 1.31607 A30 1.93410 -0.00983 0.00000 -0.00447 -0.00509 1.92901 A31 1.83251 -0.07396 0.00000 -0.03363 -0.02698 1.80553 A32 1.30908 0.07627 0.00000 0.03468 0.02298 1.33206 A33 2.85597 0.00141 0.00000 0.00064 -0.00068 2.85529 A34 3.14159 0.00562 0.00000 0.00256 -0.00973 3.13187 A35 1.28061 0.07042 0.00000 0.03202 0.02431 1.30491 A36 1.86098 -0.07114 0.00000 -0.03235 -0.02305 1.83793 D1 -0.01257 -0.00029 0.00000 -0.00013 0.00019 -0.01238 D2 -3.14109 -0.00056 0.00000 -0.00026 -0.00031 -3.14139 D3 3.12567 0.00007 0.00000 0.00003 0.00043 3.12610 D4 -0.00285 -0.00021 0.00000 -0.00009 -0.00006 -0.00291 D5 -0.00614 -0.00011 0.00000 -0.00005 -0.00021 -0.00636 D6 3.13332 0.00032 0.00000 0.00014 0.00035 3.13367 D7 3.13867 -0.00045 0.00000 -0.00021 -0.00044 3.13823 D8 -0.00505 -0.00002 0.00000 -0.00001 0.00012 -0.00493 D9 0.02313 0.00056 0.00000 0.00026 0.00034 0.02347 D10 3.06344 -0.00142 0.00000 -0.00065 -0.00102 3.06242 D11 -3.13101 0.00083 0.00000 0.00038 0.00082 -3.13019 D12 -0.09069 -0.00116 0.00000 -0.00053 -0.00055 -0.09124 D13 -0.01521 -0.00044 0.00000 -0.00020 -0.00074 -0.01595 D14 3.01831 -0.00137 0.00000 -0.00062 -0.00195 3.01636 D15 -3.05457 0.00142 0.00000 0.00065 0.00053 -3.05404 D16 -0.02104 0.00049 0.00000 0.00022 -0.00068 -0.02172 D17 -0.02053 0.00340 0.00000 0.00154 0.00100 -0.01953 D18 -2.43613 0.02239 0.00000 0.01018 0.00922 -2.42691 D19 2.77365 -0.03157 0.00000 -0.01436 -0.01210 2.76155 D20 3.01694 0.00175 0.00000 0.00080 0.00012 3.01706 D21 0.60134 0.02074 0.00000 0.00943 0.00834 0.60968 D22 -0.47207 -0.03322 0.00000 -0.01511 -0.01297 -0.48504 D23 -0.00265 -0.00002 0.00000 -0.00001 0.00066 -0.00199 D24 -3.12705 -0.00053 0.00000 -0.00024 -0.00057 -3.12762 D25 -3.03915 0.00127 0.00000 0.00058 0.00220 -3.03696 D26 0.11964 0.00076 0.00000 0.00035 0.00097 0.12060 D27 -0.53711 -0.02439 0.00000 -0.01109 -0.01215 -0.54926 D28 -3.09095 0.00258 0.00000 0.00117 0.00142 -3.08953 D29 0.54301 0.02574 0.00000 0.01171 0.00894 0.55194 D30 2.49434 -0.02540 0.00000 -0.01155 -0.01375 2.48059 D31 -0.05949 0.00158 0.00000 0.00072 -0.00019 -0.05968 D32 -2.70872 0.02474 0.00000 0.01125 0.00733 -2.70139 D33 0.01372 0.00024 0.00000 0.00011 -0.00022 0.01349 D34 -3.12567 -0.00021 0.00000 -0.00009 -0.00081 -3.12647 D35 3.13736 0.00079 0.00000 0.00036 0.00106 3.13842 D36 -0.00202 0.00034 0.00000 0.00015 0.00048 -0.00154 D37 -0.85064 0.01021 0.00000 0.00464 -0.00256 -0.85320 D38 2.29096 0.00490 0.00000 0.00223 0.00656 2.29751 D39 -2.28180 0.01169 0.00000 0.00532 0.00263 -2.27917 D40 -2.96736 0.00168 0.00000 0.00076 -0.00445 -2.97181 D41 0.17423 -0.00363 0.00000 -0.00165 0.00468 0.17891 D42 1.88466 0.00316 0.00000 0.00144 0.00075 1.88541 D43 1.46686 -0.00326 0.00000 -0.00148 -0.00673 1.46013 D44 -1.67474 -0.00857 0.00000 -0.00390 0.00239 -1.67234 D45 0.03569 -0.00177 0.00000 -0.00081 -0.00153 0.03416 D46 0.85500 -0.01465 0.00000 -0.00666 -0.00225 0.85275 D47 2.00114 -0.00849 0.00000 -0.00386 -0.00233 1.99881 D48 -2.58206 -0.00672 0.00000 -0.00306 -0.00062 -2.58268 D49 2.98157 -0.00450 0.00000 -0.00205 -0.00103 2.98054 D50 -2.15548 0.00167 0.00000 0.00076 -0.00111 -2.15658 D51 -0.45549 0.00343 0.00000 0.00156 0.00060 -0.45489 D52 -1.47471 0.00066 0.00000 0.00030 0.00271 -1.47200 D53 -0.32857 0.00682 0.00000 0.00310 0.00263 -0.32594 D54 1.37141 0.00858 0.00000 0.00390 0.00434 1.37575 Item Value Threshold Converged? Maximum Force 0.109960 0.000450 NO RMS Force 0.022855 0.000300 NO Maximum Displacement 0.065787 0.001800 NO RMS Displacement 0.012674 0.001200 NO Predicted change in Energy=-3.134566D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232120 0.607460 -0.361200 2 6 0 -2.374790 1.542520 0.133059 3 6 0 -1.150550 1.165500 0.804283 4 6 0 -0.827417 -0.239645 0.921034 5 6 0 -1.768540 -1.191399 0.371080 6 6 0 -2.921937 -0.788984 -0.235001 7 1 0 -0.458878 3.270726 1.007084 8 1 0 -4.161937 0.883414 -0.854842 9 1 0 -2.587707 2.608900 0.049917 10 6 0 -0.201776 2.195021 1.236524 11 6 0 0.437390 -0.696607 1.436632 12 1 0 -1.522183 -2.247379 0.476172 13 1 0 -3.636945 -1.506277 -0.636620 14 16 0 1.009862 0.966919 0.609086 15 1 0 0.598961 -1.772302 1.435808 16 1 0 1.078546 -0.205040 2.207333 17 1 0 0.604974 2.099163 2.054868 18 8 0 1.481665 2.333173 -0.053820 19 8 0 2.178944 0.038992 0.477477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361487 0.000000 3 C 2.450040 1.446184 0.000000 4 C 2.853823 2.488248 1.446539 0.000000 5 C 2.431912 2.810429 2.474783 1.447066 0.000000 6 C 1.436034 2.422963 2.835125 2.454629 1.363670 7 H 4.081184 2.724212 2.225200 3.530712 4.693642 8 H 1.088298 2.145755 3.449742 3.941322 3.396481 9 H 2.142441 1.090602 2.172071 3.460010 3.900828 10 C 3.775720 2.522971 1.465237 2.533487 3.830351 11 C 4.289300 3.823787 2.527619 1.440275 2.499269 12 H 3.431499 3.899744 3.448697 2.170622 1.089417 13 H 2.169705 3.388304 3.923869 3.453127 2.146053 14 S 4.366358 3.466091 2.178284 2.220069 3.526259 15 H 4.854863 4.639871 3.477110 2.156059 2.660105 16 H 5.083243 4.391140 2.969141 2.299665 3.528545 17 H 4.773454 3.589178 2.348948 2.967718 4.392780 18 O 5.029149 3.941104 3.004723 3.591879 4.813209 19 O 5.505102 4.807880 3.530064 3.051653 4.136159 6 7 8 9 10 6 C 0.000000 7 H 4.908226 0.000000 8 H 2.172261 4.783165 0.000000 9 H 3.426150 2.426127 2.504814 0.000000 10 C 4.297552 1.129550 4.666583 2.696664 0.000000 11 C 3.753394 4.089931 5.375977 4.690476 2.968180 12 H 2.142894 5.644641 4.306015 4.990039 4.696439 13 H 1.089515 5.968385 2.456391 4.301967 5.385969 14 S 4.388021 2.761001 5.375646 3.993905 1.835751 15 H 4.019359 5.170586 5.913211 5.592002 4.052228 16 H 4.723331 3.985626 6.166386 5.100403 2.888250 17 H 5.101373 1.897945 5.715584 3.804323 1.153136 18 O 5.401148 2.402131 5.881639 4.080021 2.125570 19 O 5.216527 4.205080 6.534133 5.432144 3.300370 11 12 13 14 15 11 C 0.000000 12 H 2.677182 0.000000 13 H 4.642644 2.501950 0.000000 14 S 1.944190 4.093976 5.409372 0.000000 15 H 1.087762 2.376101 4.723201 2.890613 0.000000 16 H 1.116557 3.732541 5.658369 1.983078 1.811508 17 H 2.868210 5.090139 6.183622 1.880478 3.920652 18 O 3.534335 5.503222 6.425044 1.590186 4.455680 19 O 2.119928 4.350383 6.119937 1.498373 2.587572 16 17 18 19 16 H 0.000000 17 H 2.357301 0.000000 18 O 3.423134 2.295629 0.000000 19 O 2.064662 3.034773 2.455961 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 2.819727 -0.774223 -0.344218 2 6 0 1.689358 -1.409787 0.070473 3 6 0 0.512241 -0.672340 0.472984 4 6 0 0.539968 0.772154 0.401250 5 6 0 1.763107 1.396896 -0.054411 6 6 0 2.856196 0.660121 -0.403574 7 1 0 -0.710469 -2.512442 0.738542 8 1 0 3.713913 -1.322165 -0.635050 9 1 0 1.636605 -2.497775 0.124439 10 6 0 -0.719882 -1.385803 0.819052 11 6 0 -0.632044 1.575470 0.636755 12 1 0 1.777937 2.485566 -0.091958 13 1 0 3.781533 1.131327 -0.733361 14 16 0 -1.472466 -0.003288 -0.125537 15 1 0 -0.515081 2.649348 0.508956 16 1 0 -1.486131 1.353376 1.320794 17 1 0 -1.591353 -0.997065 1.466464 18 8 0 -2.166816 -1.297323 -0.735490 19 8 0 -2.335625 1.145761 -0.549523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0600189 0.8503164 0.6660677 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 345.1419039176 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000491 -0.001744 -0.001439 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.203394156713 A.U. after 20 cycles NFock= 19 Conv=0.64D-08 -V/T= 1.0059 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 -0.000733064 -0.010159262 -0.000915277 2 6 0.013679355 0.004121411 0.009416182 3 6 -0.037819972 0.008462570 0.020505545 4 6 -0.037423426 -0.011636398 0.012067875 5 6 0.009072777 0.003798237 0.005965431 6 6 -0.003929812 0.006203408 -0.002120213 7 1 0.012932747 -0.018185732 -0.003724877 8 1 -0.000085894 0.000968043 -0.000218792 9 1 -0.000304852 0.000075890 -0.000448229 10 6 -0.047382244 -0.012306359 0.032053317 11 6 -0.054854989 0.006098476 0.027063488 12 1 -0.000426308 -0.000735813 -0.000794729 13 1 0.000576234 -0.000889620 0.000177666 14 16 0.186697671 0.054987850 -0.130223923 15 1 0.013173968 0.002702864 -0.012788090 16 1 -0.017500092 -0.024372356 0.028497708 17 1 -0.037352489 0.023678574 0.023135519 18 8 -0.004010704 -0.059321286 0.006438307 19 8 0.005691094 0.026509505 -0.014086909 ------------------------------------------------------------------- Cartesian Forces: Max 0.186697671 RMS 0.036468298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095624857 RMS 0.021132823 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 7 5 8 ITU= 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00091 0.01584 0.01674 0.01850 Eigenvalues --- 0.01929 0.02027 0.02069 0.02087 0.02196 Eigenvalues --- 0.02391 0.02567 0.03392 0.03757 0.04962 Eigenvalues --- 0.05281 0.06024 0.07322 0.08247 0.09564 Eigenvalues --- 0.10910 0.12773 0.15985 0.15999 0.16001 Eigenvalues --- 0.16012 0.21165 0.21997 0.22545 0.23043 Eigenvalues --- 0.26103 0.30942 0.34666 0.34778 0.34852 Eigenvalues --- 0.35048 0.35083 0.35397 0.35479 0.35714 Eigenvalues --- 0.35826 0.36706 0.37892 0.43786 0.46879 Eigenvalues --- 0.51330 0.53071 0.57538 0.65098 1.08716 Eigenvalues --- 6.38197 RFO step: Lambda=-1.02068941D-01 EMin= 4.65615189D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08512566 RMS(Int)= 0.01391741 Iteration 2 RMS(Cart)= 0.00669944 RMS(Int)= 0.00291956 Iteration 3 RMS(Cart)= 0.00011001 RMS(Int)= 0.00290998 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00290998 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00290998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57284 0.00577 0.00000 0.02086 0.02095 2.59378 R2 2.71371 -0.00428 0.00000 -0.02086 -0.02059 2.69312 R3 2.05658 0.00042 0.00000 0.00189 0.00189 2.05847 R4 2.73289 -0.01285 0.00000 -0.01054 -0.01072 2.72217 R5 2.06094 0.00017 0.00000 0.00492 0.00492 2.06586 R6 2.73356 -0.00576 0.00000 -0.06524 -0.07043 2.66314 R7 2.76890 0.00131 0.00000 -0.05026 -0.05314 2.71576 R8 2.73456 -0.00887 0.00000 -0.03512 -0.03520 2.69936 R9 2.72173 0.01551 0.00000 -0.00963 -0.01149 2.71024 R10 2.57696 0.00243 0.00000 0.01490 0.01508 2.59204 R11 2.05870 0.00054 0.00000 -0.00060 -0.00060 2.05810 R12 2.05888 0.00014 0.00000 -0.00078 -0.00078 2.05810 R13 2.13454 -0.01951 0.00000 -0.03906 -0.03906 2.09548 R14 3.46907 0.09562 0.00000 0.15558 0.15830 3.62737 R15 2.17911 -0.01168 0.00000 -0.06439 -0.06439 2.11473 R16 3.67399 0.07682 0.00000 -0.02453 -0.02012 3.65387 R17 2.05557 -0.00071 0.00000 -0.01086 -0.01086 2.04471 R18 2.10999 -0.00111 0.00000 -0.02771 -0.02771 2.08228 R19 3.00502 -0.05484 0.00000 -0.05973 -0.05973 2.94529 R20 2.83151 -0.01074 0.00000 -0.04140 -0.04140 2.79011 A1 2.09433 0.00014 0.00000 -0.00438 -0.00477 2.08956 A2 2.12766 -0.00098 0.00000 -0.00171 -0.00152 2.12614 A3 2.06120 0.00084 0.00000 0.00610 0.00629 2.06749 A4 2.12059 -0.00252 0.00000 -0.01411 -0.01494 2.10565 A5 2.11874 0.00080 0.00000 -0.00105 -0.00064 2.11810 A6 2.04380 0.00173 0.00000 0.01516 0.01557 2.05937 A7 2.07122 0.00280 0.00000 0.01093 0.01224 2.08346 A8 2.09658 0.00090 0.00000 0.02655 0.02974 2.12631 A9 2.11072 -0.00390 0.00000 -0.03922 -0.04388 2.06683 A10 2.05210 0.00285 0.00000 0.01837 0.01915 2.07125 A11 2.13324 -0.00497 0.00000 -0.04447 -0.04814 2.08511 A12 2.09267 0.00198 0.00000 0.02242 0.02465 2.11732 A13 2.12340 -0.00213 0.00000 -0.00946 -0.01009 2.11331 A14 2.04181 0.00200 0.00000 0.01298 0.01329 2.05510 A15 2.11786 0.00013 0.00000 -0.00344 -0.00313 2.11473 A16 2.10449 -0.00115 0.00000 -0.00151 -0.00180 2.10268 A17 2.05563 0.00167 0.00000 0.00689 0.00703 2.06266 A18 2.12307 -0.00052 0.00000 -0.00538 -0.00524 2.11783 A19 2.05085 -0.01001 0.00000 0.01645 0.01980 2.07066 A20 1.42680 0.03366 0.00000 0.10132 0.10646 1.53326 A21 2.21925 0.01182 0.00000 -0.01420 -0.02429 2.19496 A22 2.37159 -0.03044 0.00000 -0.14149 -0.14379 2.22780 A23 1.96336 -0.01033 0.00000 -0.03032 -0.02833 1.93503 A24 1.29240 0.01938 0.00000 0.07368 0.07763 1.37002 A25 1.40477 0.03154 0.00000 0.11997 0.12900 1.53377 A26 2.03077 -0.00788 0.00000 -0.00310 0.00035 2.03112 A27 2.22899 0.00838 0.00000 -0.00414 -0.01356 2.21543 A28 2.50158 -0.03520 0.00000 -0.16110 -0.16560 2.33598 A29 1.31607 0.01588 0.00000 0.05622 0.05803 1.37410 A30 1.92901 -0.00813 0.00000 -0.02136 -0.01977 1.90923 A31 1.80553 -0.06913 0.00000 -0.17745 -0.17904 1.62649 A32 1.33206 0.07119 0.00000 0.12759 0.12250 1.45456 A33 2.85529 0.00000 0.00000 -0.06613 -0.06604 2.78924 A34 3.13187 0.00493 0.00000 -0.12033 -0.12218 3.00968 A35 1.30491 0.06548 0.00000 0.13731 0.13126 1.43618 A36 1.83793 -0.06609 0.00000 -0.12186 -0.11582 1.72212 D1 -0.01238 -0.00043 0.00000 -0.00627 -0.00649 -0.01887 D2 -3.14139 -0.00076 0.00000 -0.00609 -0.00621 3.13559 D3 3.12610 0.00006 0.00000 -0.00098 -0.00109 3.12501 D4 -0.00291 -0.00027 0.00000 -0.00080 -0.00081 -0.00371 D5 -0.00636 -0.00004 0.00000 -0.00055 -0.00061 -0.00696 D6 3.13367 0.00044 0.00000 0.00643 0.00662 3.14029 D7 3.13823 -0.00051 0.00000 -0.00563 -0.00582 3.13241 D8 -0.00493 -0.00003 0.00000 0.00135 0.00141 -0.00352 D9 0.02347 0.00056 0.00000 0.00740 0.00784 0.03131 D10 3.06242 -0.00182 0.00000 -0.01406 -0.01444 3.04798 D11 -3.13019 0.00088 0.00000 0.00712 0.00746 -3.12273 D12 -0.09124 -0.00151 0.00000 -0.01434 -0.01482 -0.10606 D13 -0.01595 -0.00024 0.00000 -0.00167 -0.00188 -0.01783 D14 3.01636 -0.00165 0.00000 -0.03886 -0.03832 2.97805 D15 -3.05404 0.00186 0.00000 0.01593 0.01528 -3.03876 D16 -0.02172 0.00045 0.00000 -0.02126 -0.02116 -0.04288 D17 -0.01953 0.00239 0.00000 -0.03167 -0.03002 -0.04956 D18 -2.42691 0.02128 0.00000 0.06742 0.06441 -2.36250 D19 2.76155 -0.02997 0.00000 -0.13547 -0.13516 2.62639 D20 3.01706 0.00036 0.00000 -0.05052 -0.04880 2.96826 D21 0.60968 0.01925 0.00000 0.04857 0.04564 0.65532 D22 -0.48504 -0.03201 0.00000 -0.15432 -0.15394 -0.63898 D23 -0.00199 -0.00029 0.00000 -0.00539 -0.00561 -0.00760 D24 -3.12762 -0.00072 0.00000 -0.01095 -0.01129 -3.13890 D25 -3.03696 0.00154 0.00000 0.03527 0.03628 -3.00068 D26 0.12060 0.00111 0.00000 0.02971 0.03060 0.15120 D27 -0.54926 -0.02185 0.00000 -0.04865 -0.04722 -0.59648 D28 -3.08953 0.00364 0.00000 0.06934 0.06613 -3.02340 D29 0.55194 0.02540 0.00000 0.14616 0.14638 0.69832 D30 2.48059 -0.02325 0.00000 -0.08706 -0.08514 2.39545 D31 -0.05968 0.00224 0.00000 0.03094 0.02820 -0.03147 D32 -2.70139 0.02400 0.00000 0.10776 0.10845 -2.59294 D33 0.01349 0.00039 0.00000 0.00662 0.00691 0.02040 D34 -3.12647 -0.00011 0.00000 -0.00064 -0.00056 -3.12703 D35 3.13842 0.00085 0.00000 0.01257 0.01293 -3.13183 D36 -0.00154 0.00035 0.00000 0.00530 0.00546 0.00392 D37 -0.85320 0.00955 0.00000 0.00449 0.00126 -0.85194 D38 2.29751 0.00479 0.00000 0.11681 0.10979 2.40730 D39 -2.27917 0.01200 0.00000 0.10323 0.09661 -2.18256 D40 -2.97181 0.00093 0.00000 -0.06877 -0.06571 -3.03751 D41 0.17891 -0.00383 0.00000 0.04355 0.04282 0.22173 D42 1.88541 0.00338 0.00000 0.02997 0.02965 1.91506 D43 1.46013 -0.00345 0.00000 -0.09828 -0.09218 1.36795 D44 -1.67234 -0.00821 0.00000 0.01404 0.01635 -1.65600 D45 0.03416 -0.00100 0.00000 0.00046 0.00317 0.03733 D46 0.85275 -0.01272 0.00000 -0.02462 -0.02026 0.83249 D47 1.99881 -0.00832 0.00000 -0.08226 -0.07679 1.92202 D48 -2.58268 -0.00721 0.00000 -0.07692 -0.07148 -2.65417 D49 2.98054 -0.00273 0.00000 0.04419 0.04242 3.02296 D50 -2.15658 0.00167 0.00000 -0.01346 -0.01412 -2.17070 D51 -0.45489 0.00277 0.00000 -0.00812 -0.00881 -0.46370 D52 -1.47200 0.00152 0.00000 0.06849 0.06429 -1.40772 D53 -0.32594 0.00592 0.00000 0.01084 0.00775 -0.31819 D54 1.37575 0.00702 0.00000 0.01618 0.01306 1.38881 Item Value Threshold Converged? Maximum Force 0.095625 0.000450 NO RMS Force 0.021133 0.000300 NO Maximum Displacement 0.486781 0.001800 NO RMS Displacement 0.087541 0.001200 NO Predicted change in Energy=-7.080885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276275 0.592392 -0.350984 2 6 0 -2.412563 1.539333 0.140193 3 6 0 -1.198616 1.148827 0.810197 4 6 0 -0.882357 -0.219626 0.925790 5 6 0 -1.793045 -1.181155 0.390482 6 6 0 -2.958816 -0.790523 -0.217632 7 1 0 -0.393115 3.183576 0.993270 8 1 0 -4.206614 0.865894 -0.847206 9 1 0 -2.626743 2.607341 0.047532 10 6 0 -0.222263 2.114623 1.233612 11 6 0 0.411927 -0.606384 1.407624 12 1 0 -1.534968 -2.234510 0.490377 13 1 0 -3.662528 -1.520464 -0.615268 14 16 0 1.129536 0.953971 0.519411 15 1 0 0.642906 -1.662788 1.369955 16 1 0 0.981771 -0.136230 2.225182 17 1 0 0.465929 2.008036 2.109589 18 8 0 1.739258 2.287749 -0.008273 19 8 0 2.342137 0.114090 0.455024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372571 0.000000 3 C 2.444306 1.440511 0.000000 4 C 2.832025 2.460209 1.409271 0.000000 5 C 2.428006 2.801340 2.440967 1.428441 0.000000 6 C 1.425137 2.419640 2.813506 2.438240 1.371648 7 H 4.102910 2.740337 2.196031 3.438851 4.623206 8 H 1.089298 2.155712 3.446025 3.920784 3.398176 9 H 2.154235 1.093206 2.179098 3.435980 3.894273 10 C 3.762330 2.514744 1.437117 2.445240 3.747049 11 C 4.258239 3.766726 2.455917 1.434196 2.495363 12 H 3.425115 3.890334 3.415024 2.162231 1.089100 13 H 2.164069 3.390500 3.902298 3.434587 2.149799 14 S 4.505497 3.610114 2.354319 2.364358 3.621721 15 H 4.838124 4.593668 3.407302 2.146259 2.669305 16 H 5.029760 4.321597 2.899593 2.273841 3.486774 17 H 4.697081 3.519080 2.279774 2.860374 4.269570 18 O 5.305399 4.221349 3.255478 3.745967 4.966836 19 O 5.696049 4.973692 3.705908 3.275722 4.333769 6 7 8 9 10 6 C 0.000000 7 H 4.882885 0.000000 8 H 2.167275 4.827191 0.000000 9 H 3.424333 2.493103 2.515787 0.000000 10 C 4.246728 1.108880 4.665209 2.726001 0.000000 11 C 3.746634 3.896611 5.346286 4.627244 2.799349 12 H 2.147957 5.559891 4.305732 4.983132 4.603320 13 H 1.089101 5.950164 2.458562 4.307078 5.335508 14 S 4.505675 2.741195 5.509074 4.131094 1.919521 15 H 4.031585 4.970159 5.901515 5.538357 3.877621 16 H 4.682271 3.798557 6.112541 5.028987 2.738476 17 H 4.997676 1.834672 5.646219 3.765085 1.119065 18 O 5.620630 2.520439 6.170808 4.378039 2.328050 19 O 5.419492 4.146451 6.719163 5.574237 3.344321 11 12 13 14 15 11 C 0.000000 12 H 2.698617 0.000000 13 H 4.639916 2.501765 0.000000 14 S 1.933544 4.155338 5.511280 0.000000 15 H 1.082016 2.417366 4.743219 2.794219 0.000000 16 H 1.101894 3.707601 5.617275 2.029785 1.782308 17 H 2.707557 4.962322 6.076127 2.019925 3.748777 18 O 3.484620 5.605357 6.637034 1.558581 4.325302 19 O 2.269855 4.533113 6.314531 1.476464 2.623315 16 17 18 19 16 H 0.000000 17 H 2.208468 0.000000 18 O 3.381979 2.486955 0.000000 19 O 2.246490 3.137639 2.302802 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 2.895976 -0.743530 -0.395802 2 6 0 1.774685 -1.405051 0.038995 3 6 0 0.615157 -0.673048 0.480284 4 6 0 0.625113 0.735179 0.426979 5 6 0 1.800729 1.394896 -0.045401 6 6 0 2.905994 0.681084 -0.433062 7 1 0 -0.672448 -2.436405 0.715230 8 1 0 3.788611 -1.277528 -0.719250 9 1 0 1.735813 -2.497029 0.073230 10 6 0 -0.610441 -1.335530 0.832897 11 6 0 -0.588687 1.459056 0.671126 12 1 0 1.792917 2.483483 -0.077906 13 1 0 3.809248 1.180167 -0.781184 14 16 0 -1.541382 0.005672 -0.176599 15 1 0 -0.552191 2.527934 0.507033 16 1 0 -1.354082 1.231417 1.430415 17 1 0 -1.358497 -0.971870 1.581541 18 8 0 -2.381648 -1.209655 -0.672691 19 8 0 -2.498155 1.083498 -0.497260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1777400 0.7846261 0.6368734 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 343.1570139633 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.006379 -0.010487 -0.002136 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.117553859441 A.U. after 20 cycles NFock= 19 Conv=0.83D-08 -V/T= 1.0034 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 0.001573783 -0.004592322 0.000478769 2 6 0.009266197 0.002000148 0.007648526 3 6 -0.043744205 0.012356316 0.007079277 4 6 -0.034022747 -0.018513738 0.008919013 5 6 0.003214815 -0.002060348 0.003574738 6 6 -0.003819982 0.003772371 -0.002278956 7 1 0.009130648 -0.009777663 -0.004820092 8 1 0.000442176 0.001249262 0.000200765 9 1 0.000195569 -0.001942366 0.000105061 10 6 0.001633676 -0.024265643 0.010854138 11 6 -0.026380241 0.023052739 0.006550625 12 1 -0.000754732 -0.001207464 -0.000435483 13 1 0.000361359 -0.001160136 0.000183425 14 16 0.142376491 0.069861359 -0.077406187 15 1 0.012321531 -0.000685379 -0.010592504 16 1 -0.015223274 -0.019949564 0.029028746 17 1 -0.028407889 0.017323508 0.020694849 18 8 -0.027779286 -0.048955035 0.005716426 19 8 -0.000383889 0.003493957 -0.005501138 ------------------------------------------------------------------- Cartesian Forces: Max 0.142376491 RMS 0.027714111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054696709 RMS 0.013584047 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.58D-02 DEPred=-7.08D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 8.4853D-01 1.8963D+00 Trust test= 1.21D+00 RLast= 6.32D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.01594 0.01658 0.01805 0.01858 Eigenvalues --- 0.02022 0.02080 0.02083 0.02165 0.02390 Eigenvalues --- 0.02422 0.03477 0.04232 0.05145 0.05524 Eigenvalues --- 0.06110 0.07767 0.08258 0.09581 0.10059 Eigenvalues --- 0.11698 0.15897 0.15999 0.16001 0.16026 Eigenvalues --- 0.17661 0.20970 0.22010 0.22564 0.24555 Eigenvalues --- 0.25704 0.32914 0.34754 0.34781 0.34871 Eigenvalues --- 0.35083 0.35128 0.35394 0.35718 0.35751 Eigenvalues --- 0.35941 0.36910 0.37740 0.42293 0.47221 Eigenvalues --- 0.51346 0.53045 0.58331 0.60364 1.08175 Eigenvalues --- 5.89737 RFO step: Lambda=-5.43381912D-02 EMin= 4.97984178D-04 Quartic linear search produced a step of 0.82621. Iteration 1 RMS(Cart)= 0.12583789 RMS(Int)= 0.03720999 Iteration 2 RMS(Cart)= 0.01721760 RMS(Int)= 0.01889964 Iteration 3 RMS(Cart)= 0.01576923 RMS(Int)= 0.00726646 Iteration 4 RMS(Cart)= 0.00028183 RMS(Int)= 0.00718273 Iteration 5 RMS(Cart)= 0.00000390 RMS(Int)= 0.00718273 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00718273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59378 0.00219 0.01731 0.05821 0.07582 2.66961 R2 2.69312 -0.00023 -0.01701 -0.00446 -0.02103 2.67209 R3 2.05847 -0.00016 0.00156 -0.00379 -0.00223 2.05625 R4 2.72217 -0.01285 -0.00886 0.02479 0.01581 2.73798 R5 2.06586 -0.00194 0.00407 -0.01933 -0.01527 2.05059 R6 2.66314 0.00326 -0.05819 0.04966 -0.01067 2.65246 R7 2.71576 0.01516 -0.04390 0.14616 0.10336 2.81912 R8 2.69936 -0.00073 -0.02908 0.01801 -0.01138 2.68798 R9 2.71024 0.02215 -0.00949 -0.15628 -0.16836 2.54188 R10 2.59204 0.00300 0.01246 -0.04211 -0.02951 2.56253 R11 2.05810 0.00095 -0.00050 0.01556 0.01507 2.07317 R12 2.05810 0.00048 -0.00065 0.01143 0.01079 2.06889 R13 2.09548 -0.00979 -0.03227 -0.02233 -0.05460 2.04088 R14 3.62737 0.04506 0.13079 -0.29904 -0.16763 3.45974 R15 2.11473 -0.00292 -0.05320 -0.04562 -0.09881 2.01591 R16 3.65387 0.05018 -0.01662 0.29672 0.28157 3.93544 R17 2.04471 0.00367 -0.00897 0.02007 0.01110 2.05581 R18 2.08228 0.00515 -0.02289 -0.01574 -0.03863 2.04365 R19 2.94529 -0.05470 -0.04935 -0.47989 -0.52923 2.41606 R20 2.79011 -0.00206 -0.03421 -0.07170 -0.10591 2.68421 A1 2.08956 0.00249 -0.00394 0.03721 0.03255 2.12211 A2 2.12614 -0.00261 -0.00125 -0.01262 -0.01355 2.11259 A3 2.06749 0.00012 0.00520 -0.02461 -0.01909 2.04840 A4 2.10565 -0.00153 -0.01234 0.01736 0.00370 2.10935 A5 2.11810 0.00058 -0.00053 -0.01531 -0.01518 2.10291 A6 2.05937 0.00095 0.01287 -0.00200 0.01152 2.07089 A7 2.08346 0.00190 0.01011 -0.10583 -0.09444 1.98902 A8 2.12631 0.00510 0.02457 0.07806 0.10614 2.23245 A9 2.06683 -0.00746 -0.03626 0.02413 -0.01773 2.04911 A10 2.07125 0.00217 0.01582 0.09045 0.10904 2.18030 A11 2.08511 -0.01111 -0.03977 -0.05936 -0.10817 1.97693 A12 2.11732 0.00850 0.02037 -0.03160 -0.00578 2.11154 A13 2.11331 -0.00428 -0.00834 -0.01523 -0.02523 2.08807 A14 2.05510 0.00331 0.01098 0.01782 0.02957 2.08467 A15 2.11473 0.00097 -0.00259 -0.00281 -0.00466 2.11007 A16 2.10268 -0.00078 -0.00149 -0.02396 -0.02630 2.07638 A17 2.06266 0.00155 0.00581 0.02802 0.03425 2.09691 A18 2.11783 -0.00077 -0.00433 -0.00404 -0.00795 2.10988 A19 2.07066 -0.00688 0.01636 0.01172 0.03842 2.10908 A20 1.53326 0.02623 0.08796 0.07386 0.17347 1.70673 A21 2.19496 0.00324 -0.02007 -0.05239 -0.10069 2.09427 A22 2.22780 -0.02204 -0.11880 -0.06979 -0.19463 2.03318 A23 1.93503 -0.00522 -0.02341 0.01400 -0.00589 1.92914 A24 1.37002 0.01403 0.06414 0.02034 0.10265 1.47267 A25 1.53377 0.02463 0.10658 0.07249 0.18983 1.72360 A26 2.03112 -0.00468 0.00029 -0.02258 -0.01131 2.01981 A27 2.21543 0.00102 -0.01120 -0.05674 -0.09579 2.11964 A28 2.33598 -0.02473 -0.13682 -0.01338 -0.15627 2.17971 A29 1.37410 0.01240 0.04794 0.00090 0.06705 1.44115 A30 1.90923 -0.00498 -0.01634 0.02829 0.00980 1.91903 A31 1.62649 -0.03677 -0.14793 -0.01646 -0.16177 1.46472 A32 1.45456 0.03794 0.10121 0.10137 0.21034 1.66490 A33 2.78924 -0.00199 -0.05457 -0.01099 -0.06024 2.72900 A34 3.00968 0.00443 -0.10095 0.20818 0.11082 3.12050 A35 1.43618 0.03204 0.10845 0.01578 0.11063 1.54681 A36 1.72212 -0.03160 -0.09569 -0.03085 -0.12293 1.59919 D1 -0.01887 -0.00126 -0.00536 -0.01169 -0.01672 -0.03559 D2 3.13559 -0.00168 -0.00513 -0.01672 -0.02150 3.11409 D3 3.12501 -0.00019 -0.00090 -0.00335 -0.00426 3.12075 D4 -0.00371 -0.00062 -0.00067 -0.00837 -0.00905 -0.01276 D5 -0.00696 0.00021 -0.00050 0.00877 0.00809 0.00113 D6 3.14029 0.00090 0.00547 0.00319 0.00811 -3.13478 D7 3.13241 -0.00082 -0.00481 0.00072 -0.00392 3.12850 D8 -0.00352 -0.00013 0.00117 -0.00486 -0.00389 -0.00741 D9 0.03131 0.00083 0.00648 -0.00849 -0.00202 0.02929 D10 3.04798 -0.00411 -0.01193 -0.04152 -0.05322 2.99476 D11 -3.12273 0.00124 0.00617 -0.00374 0.00248 -3.12024 D12 -0.10606 -0.00370 -0.01224 -0.03676 -0.04871 -0.15477 D13 -0.01783 0.00054 -0.00155 0.02725 0.02668 0.00885 D14 2.97805 -0.00210 -0.03166 0.02072 -0.00861 2.96943 D15 -3.03876 0.00444 0.01262 0.05484 0.06237 -2.97640 D16 -0.04288 0.00179 -0.01748 0.04831 0.02707 -0.01581 D17 -0.04956 0.00109 -0.02481 0.00270 -0.01651 -0.06606 D18 -2.36250 0.01265 0.05322 0.03074 0.07455 -2.28795 D19 2.62639 -0.02409 -0.11167 -0.06366 -0.16672 2.45967 D20 2.96826 -0.00317 -0.04032 -0.03905 -0.07407 2.89419 D21 0.65532 0.00839 0.03771 -0.01102 0.01698 0.67230 D22 -0.63898 -0.02835 -0.12719 -0.10541 -0.22428 -0.86326 D23 -0.00760 -0.00161 -0.00463 -0.02892 -0.03529 -0.04288 D24 -3.13890 -0.00147 -0.00933 -0.00575 -0.01666 3.12762 D25 -3.00068 0.00279 0.02997 -0.02012 0.01032 -2.99036 D26 0.15120 0.00293 0.02528 0.00305 0.02894 0.18014 D27 -0.59648 -0.00869 -0.03901 0.07038 0.03563 -0.56084 D28 -3.02340 0.00653 0.05464 0.04671 0.09284 -2.93056 D29 0.69832 0.02638 0.12094 0.14320 0.25245 0.95077 D30 2.39545 -0.01201 -0.07034 0.07403 0.01227 2.40772 D31 -0.03147 0.00322 0.02330 0.05036 0.06948 0.03800 D32 -2.59294 0.02306 0.08961 0.14685 0.22909 -2.36385 D33 0.02040 0.00117 0.00571 0.01102 0.01586 0.03626 D34 -3.12703 0.00046 -0.00046 0.01689 0.01597 -3.11106 D35 -3.13183 0.00104 0.01069 -0.01283 -0.00285 -3.13467 D36 0.00392 0.00033 0.00451 -0.00696 -0.00273 0.00119 D37 -0.85194 0.00294 0.00104 0.11515 0.10379 -0.74815 D38 2.40730 -0.00184 0.09071 -0.07669 0.00359 2.41089 D39 -2.18256 0.00932 0.07982 0.10761 0.17189 -2.01067 D40 -3.03751 -0.00079 -0.05429 0.06625 0.01582 -3.02169 D41 0.22173 -0.00557 0.03538 -0.12559 -0.08438 0.13735 D42 1.91506 0.00558 0.02449 0.05871 0.08392 1.99897 D43 1.36795 -0.00396 -0.07616 0.03558 -0.02917 1.33878 D44 -1.65600 -0.00874 0.01351 -0.15626 -0.12937 -1.78537 D45 0.03733 0.00241 0.00262 0.02804 0.03893 0.07626 D46 0.83249 -0.00279 -0.01674 -0.01151 -0.02345 0.80904 D47 1.92202 -0.00783 -0.06345 -0.09229 -0.14517 1.77684 D48 -2.65417 -0.00262 -0.05906 -0.02214 -0.07055 -2.72472 D49 3.02296 0.00265 0.03504 0.02907 0.05504 3.07800 D50 -2.17070 -0.00239 -0.01166 -0.05171 -0.06668 -2.23738 D51 -0.46370 0.00282 -0.00728 0.01843 0.00794 -0.45576 D52 -1.40772 0.00567 0.05311 0.06824 0.10816 -1.29955 D53 -0.31819 0.00063 0.00640 -0.01254 -0.01356 -0.33175 D54 1.38881 0.00585 0.01079 0.05760 0.06107 1.44988 Item Value Threshold Converged? Maximum Force 0.054697 0.000450 NO RMS Force 0.013584 0.000300 NO Maximum Displacement 0.577134 0.001800 NO RMS Displacement 0.131510 0.001200 NO Predicted change in Energy=-9.221961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315710 0.524026 -0.309085 2 6 0 -2.439370 1.527052 0.161738 3 6 0 -1.196744 1.178824 0.820417 4 6 0 -0.959698 -0.202523 0.896895 5 6 0 -1.824307 -1.206904 0.380231 6 6 0 -2.998578 -0.849313 -0.196002 7 1 0 -0.114766 3.140754 0.975217 8 1 0 -4.258663 0.781896 -0.786941 9 1 0 -2.689023 2.576363 0.042910 10 6 0 -0.085058 2.089492 1.220845 11 6 0 0.281871 -0.506237 1.315905 12 1 0 -1.543488 -2.262874 0.478410 13 1 0 -3.692390 -1.606790 -0.574765 14 16 0 1.296585 1.122897 0.507653 15 1 0 0.579282 -1.545904 1.196988 16 1 0 0.676365 -0.113278 2.242994 17 1 0 0.423349 1.935649 2.145974 18 8 0 1.919974 2.134531 0.035843 19 8 0 2.485929 0.346495 0.523648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412696 0.000000 3 C 2.488886 1.448875 0.000000 4 C 2.744641 2.391927 1.403624 0.000000 5 C 2.386537 2.810793 2.505852 1.422418 0.000000 6 C 1.414009 2.467347 2.897076 2.402039 1.356034 7 H 4.329289 2.944413 2.245842 3.449281 4.709423 8 H 1.088118 2.182905 3.480876 3.832434 3.353163 9 H 2.174563 1.085127 2.187356 3.382611 3.895462 10 C 3.902369 2.642126 1.491812 2.474524 3.820712 11 C 4.079783 3.587690 2.295919 1.345104 2.408818 12 H 3.395252 3.907228 3.475988 2.181970 1.097075 13 H 2.180103 3.454484 3.991795 3.406664 2.135805 14 S 4.722179 3.773640 2.513491 2.645573 3.896687 15 H 4.660883 4.430244 3.274175 2.064749 2.561104 16 H 4.780788 4.090246 2.683616 2.120531 3.304431 17 H 4.690476 3.507036 2.225890 2.836335 4.247993 18 O 5.488633 4.403266 3.353037 3.807326 5.030251 19 O 5.863786 5.077723 3.787206 3.509000 4.583858 6 7 8 9 10 6 C 0.000000 7 H 5.060510 0.000000 8 H 2.144263 5.083433 0.000000 9 H 3.447921 2.795448 2.524388 0.000000 10 C 4.374086 1.079985 4.812482 2.899173 0.000000 11 C 3.628348 3.684282 5.166981 4.466447 2.623258 12 H 2.137819 5.611352 4.271289 4.992007 4.649873 13 H 1.094810 6.143372 2.464042 4.345922 5.468049 14 S 4.778406 2.506447 5.714283 4.267742 1.830816 15 H 3.902145 4.742958 5.723664 5.385796 3.695676 16 H 4.471650 3.580765 5.859722 4.837394 2.544946 17 H 4.995042 1.764233 5.643967 3.810544 1.066776 18 O 5.757536 2.456639 6.378255 4.630131 2.329465 19 O 5.659299 3.843880 6.884529 5.655400 3.183410 11 12 13 14 15 11 C 0.000000 12 H 2.668166 0.000000 13 H 4.536585 2.481412 0.000000 14 S 2.082545 4.419312 5.789015 0.000000 15 H 1.087889 2.352988 4.624932 2.848194 0.000000 16 H 1.081451 3.558408 5.408915 2.219057 1.776505 17 H 2.582990 4.927151 6.073763 2.026624 3.611939 18 O 3.360891 5.615034 6.772662 1.278523 4.085500 19 O 2.492528 4.800735 6.572173 1.420421 2.769452 16 17 18 19 16 H 0.000000 17 H 2.066769 0.000000 18 O 3.386846 2.594628 0.000000 19 O 2.538123 3.067832 1.937868 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 2.964598 -0.762224 -0.397687 2 6 0 1.798957 -1.442656 0.019448 3 6 0 0.633693 -0.711003 0.473411 4 6 0 0.778334 0.683961 0.415858 5 6 0 1.938329 1.363862 -0.048273 6 6 0 3.026431 0.650073 -0.429543 7 1 0 -0.956092 -2.290555 0.619731 8 1 0 3.848113 -1.308957 -0.720929 9 1 0 1.762392 -2.527146 0.012772 10 6 0 -0.723320 -1.248488 0.781844 11 6 0 -0.371055 1.346942 0.636464 12 1 0 1.949301 2.460726 -0.066775 13 1 0 3.939898 1.153014 -0.763064 14 16 0 -1.696261 -0.034588 -0.183412 15 1 0 -0.355859 2.409248 0.402417 16 1 0 -0.960547 1.173523 1.526386 17 1 0 -1.271083 -0.867888 1.614376 18 8 0 -2.516160 -0.891007 -0.661880 19 8 0 -2.620310 1.024587 -0.388052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4302949 0.7205631 0.6065243 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 343.8322344053 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.010505 -0.006420 0.014684 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.141240648790 A.U. after 19 cycles NFock= 18 Conv=0.90D-08 -V/T= 1.0041 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 0.014871405 0.022380897 0.007307704 2 6 0.006307520 -0.016570889 0.006713547 3 6 -0.049705196 0.027931151 -0.015170945 4 6 -0.072323480 0.010910193 -0.023000921 5 6 0.010793009 -0.007849510 0.010124239 6 6 -0.019510470 0.007765022 -0.009133511 7 1 -0.006375816 0.004908106 -0.004246402 8 1 0.001408747 0.003984865 0.000897391 9 1 -0.000642637 -0.000590038 0.000142260 10 6 -0.025659195 -0.039559559 -0.016327839 11 6 0.095586926 -0.000058762 0.020003295 12 1 0.000867395 0.003875432 0.000249294 13 1 0.000221078 0.002901251 -0.000023249 14 16 -0.047845899 -0.160583959 0.049053582 15 1 0.015017182 0.000877532 -0.004090302 16 1 -0.002183962 -0.014460898 0.020398814 17 1 -0.018449985 0.014368110 0.043132946 18 8 0.055703640 0.259701493 -0.120613809 19 8 0.041919737 -0.119930436 0.034583904 ------------------------------------------------------------------- Cartesian Forces: Max 0.259701493 RMS 0.052923002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.277159366 RMS 0.033093513 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 2.37D-02 DEPred=-9.22D-02 R=-2.57D-01 Trust test=-2.57D-01 RLast= 1.07D+00 DXMaxT set to 4.24D-01 ITU= -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54575. Iteration 1 RMS(Cart)= 0.06964260 RMS(Int)= 0.01052829 Iteration 2 RMS(Cart)= 0.00794645 RMS(Int)= 0.00137116 Iteration 3 RMS(Cart)= 0.00003899 RMS(Int)= 0.00133701 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00133701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66961 -0.03310 -0.04138 0.00000 -0.04145 2.62816 R2 2.67209 0.00350 0.01148 0.00000 0.01139 2.68348 R3 2.05625 -0.00067 0.00122 0.00000 0.00122 2.05746 R4 2.73798 -0.02868 -0.00863 0.00000 -0.00862 2.72936 R5 2.05059 -0.00044 0.00833 0.00000 0.00833 2.05892 R6 2.65246 0.02368 0.00582 0.00000 0.00522 2.65769 R7 2.81912 -0.01054 -0.05641 0.00000 -0.05732 2.76179 R8 2.68798 0.00113 0.00621 0.00000 0.00628 2.69426 R9 2.54188 0.11704 0.09188 0.00000 0.09216 2.63404 R10 2.56253 0.02858 0.01610 0.00000 0.01609 2.57862 R11 2.07317 -0.00349 -0.00822 0.00000 -0.00822 2.06495 R12 2.06889 -0.00214 -0.00589 0.00000 -0.00589 2.06300 R13 2.04088 0.00592 0.02980 0.00000 0.02980 2.07068 R14 3.45974 0.04291 0.09148 0.00000 0.09192 3.55166 R15 2.01591 0.02654 0.05393 0.00000 0.05393 2.06984 R16 3.93544 -0.01462 -0.15367 0.00000 -0.15312 3.78232 R17 2.05581 0.00371 -0.00606 0.00000 -0.00606 2.04976 R18 2.04365 0.01144 0.02108 0.00000 0.02108 2.06473 R19 2.41606 0.27716 0.28883 0.00000 0.28883 2.70489 R20 2.68421 0.10104 0.05780 0.00000 0.05780 2.74200 A1 2.12211 0.00073 -0.01776 0.00000 -0.01768 2.10443 A2 2.11259 -0.00475 0.00739 0.00000 0.00736 2.11995 A3 2.04840 0.00402 0.01042 0.00000 0.01038 2.05878 A4 2.10935 0.00398 -0.00202 0.00000 -0.00184 2.10751 A5 2.10291 -0.00265 0.00829 0.00000 0.00820 2.11111 A6 2.07089 -0.00134 -0.00629 0.00000 -0.00638 2.06452 A7 1.98902 0.02096 0.05154 0.00000 0.05148 2.04051 A8 2.23245 -0.01728 -0.05792 0.00000 -0.05830 2.17415 A9 2.04911 -0.00414 0.00967 0.00000 0.01028 2.05939 A10 2.18030 -0.02311 -0.05951 0.00000 -0.06005 2.12025 A11 1.97693 0.00172 0.05904 0.00000 0.06071 2.03765 A12 2.11154 0.02100 0.00316 0.00000 0.00209 2.11363 A13 2.08807 -0.00612 0.01377 0.00000 0.01408 2.10215 A14 2.08467 0.00106 -0.01614 0.00000 -0.01628 2.06840 A15 2.11007 0.00511 0.00254 0.00000 0.00241 2.11248 A16 2.07638 0.00353 0.01435 0.00000 0.01449 2.09087 A17 2.09691 -0.00380 -0.01869 0.00000 -0.01876 2.07815 A18 2.10988 0.00026 0.00434 0.00000 0.00427 2.11415 A19 2.10908 -0.00995 -0.02097 0.00000 -0.02294 2.08614 A20 1.70673 0.00228 -0.09467 0.00000 -0.09677 1.60996 A21 2.09427 -0.00039 0.05495 0.00000 0.06021 2.15448 A22 2.03318 0.00402 0.10622 0.00000 0.10754 2.14072 A23 1.92914 -0.00307 0.00321 0.00000 0.00272 1.93186 A24 1.47267 0.02023 -0.05602 0.00000 -0.06008 1.41259 A25 1.72360 -0.02431 -0.10360 0.00000 -0.10477 1.61883 A26 2.01981 0.02392 0.00617 0.00000 0.00412 2.02393 A27 2.11964 -0.00933 0.05228 0.00000 0.05757 2.17722 A28 2.17971 -0.00740 0.08529 0.00000 0.08623 2.26594 A29 1.44115 0.02469 -0.03659 0.00000 -0.04103 1.40013 A30 1.91903 -0.01180 -0.00535 0.00000 -0.00449 1.91453 A31 1.46472 0.01434 0.08829 0.00000 0.08774 1.55245 A32 1.66490 -0.01965 -0.11479 0.00000 -0.11799 1.54691 A33 2.72900 -0.01751 0.03288 0.00000 0.03190 2.76090 A34 3.12050 -0.00934 -0.06048 0.00000 -0.06136 3.05914 A35 1.54681 -0.03438 -0.06038 0.00000 -0.05850 1.48831 A36 1.59919 0.03609 0.06709 0.00000 0.06777 1.66696 D1 -0.03559 -0.00083 0.00912 0.00000 0.00903 -0.02656 D2 3.11409 0.00114 0.01173 0.00000 0.01166 3.12575 D3 3.12075 -0.00132 0.00233 0.00000 0.00232 3.12307 D4 -0.01276 0.00064 0.00494 0.00000 0.00495 -0.00781 D5 0.00113 -0.00160 -0.00442 0.00000 -0.00438 -0.00325 D6 -3.13478 0.00018 -0.00443 0.00000 -0.00427 -3.13905 D7 3.12850 -0.00119 0.00214 0.00000 0.00208 3.13058 D8 -0.00741 0.00058 0.00212 0.00000 0.00219 -0.00522 D9 0.02929 0.00396 0.00110 0.00000 0.00115 0.03044 D10 2.99476 0.00096 0.02904 0.00000 0.02902 3.02379 D11 -3.12024 0.00202 -0.00135 0.00000 -0.00135 -3.12159 D12 -0.15477 -0.00097 0.02659 0.00000 0.02653 -0.12824 D13 0.00885 -0.00475 -0.01456 0.00000 -0.01486 -0.00601 D14 2.96943 -0.00469 0.00470 0.00000 0.00432 2.97376 D15 -2.97640 -0.00032 -0.03404 0.00000 -0.03303 -3.00943 D16 -0.01581 -0.00025 -0.01477 0.00000 -0.01385 -0.02966 D17 -0.06606 -0.00041 0.00901 0.00000 0.00787 -0.05820 D18 -2.28795 -0.00144 -0.04068 0.00000 -0.03915 -2.32711 D19 2.45967 -0.02617 0.09098 0.00000 0.08942 2.54909 D20 2.89419 -0.00140 0.04043 0.00000 0.03949 2.93368 D21 0.67230 -0.00242 -0.00927 0.00000 -0.00753 0.66477 D22 -0.86326 -0.02715 0.12240 0.00000 0.12104 -0.74222 D23 -0.04288 0.00308 0.01926 0.00000 0.01968 -0.02320 D24 3.12762 0.00083 0.00909 0.00000 0.00945 3.13707 D25 -2.99036 0.00534 -0.00563 0.00000 -0.00560 -2.99596 D26 0.18014 0.00309 -0.01580 0.00000 -0.01583 0.16431 D27 -0.56084 -0.00545 -0.01945 0.00000 -0.02012 -0.58097 D28 -2.93056 0.00784 -0.05067 0.00000 -0.04927 -2.97982 D29 0.95077 0.00786 -0.13778 0.00000 -0.13542 0.81536 D30 2.40772 -0.01041 -0.00670 0.00000 -0.00826 2.39945 D31 0.03800 0.00288 -0.03792 0.00000 -0.03741 0.00060 D32 -2.36385 0.00291 -0.12502 0.00000 -0.12356 -2.48741 D33 0.03626 0.00089 -0.00865 0.00000 -0.00841 0.02785 D34 -3.11106 -0.00092 -0.00872 0.00000 -0.00860 -3.11966 D35 -3.13467 0.00310 0.00155 0.00000 0.00178 -3.13290 D36 0.00119 0.00129 0.00149 0.00000 0.00159 0.00278 D37 -0.74815 -0.02301 -0.05664 0.00000 -0.05431 -0.80246 D38 2.41089 -0.01532 -0.00196 0.00000 -0.00094 2.40995 D39 -2.01067 0.01789 -0.09381 0.00000 -0.09165 -2.10232 D40 -3.02169 -0.01456 -0.00863 0.00000 -0.00878 -3.03047 D41 0.13735 -0.00686 0.04605 0.00000 0.04459 0.18194 D42 1.99897 0.02634 -0.04580 0.00000 -0.04612 1.95286 D43 1.33878 -0.02144 0.01592 0.00000 0.01462 1.35339 D44 -1.78537 -0.01374 0.07061 0.00000 0.06799 -1.71738 D45 0.07626 0.01946 -0.02124 0.00000 -0.02272 0.05354 D46 0.80904 -0.00380 0.01280 0.00000 0.01266 0.82170 D47 1.77684 -0.00407 0.07923 0.00000 0.07803 1.85487 D48 -2.72472 -0.01531 0.03850 0.00000 0.03738 -2.68734 D49 3.07800 -0.00020 -0.03004 0.00000 -0.02842 3.04958 D50 -2.23738 -0.00047 0.03639 0.00000 0.03695 -2.20043 D51 -0.45576 -0.01170 -0.00433 0.00000 -0.00370 -0.45946 D52 -1.29955 0.00169 -0.05903 0.00000 -0.05692 -1.35648 D53 -0.33175 0.00142 0.00740 0.00000 0.00845 -0.32330 D54 1.44988 -0.00981 -0.03333 0.00000 -0.03220 1.41767 Item Value Threshold Converged? Maximum Force 0.277159 0.000450 NO RMS Force 0.033094 0.000300 NO Maximum Displacement 0.319876 0.001800 NO RMS Displacement 0.072166 0.001200 NO Predicted change in Energy=-3.803480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.294114 0.560997 -0.332648 2 6 0 -2.424843 1.533164 0.150547 3 6 0 -1.198350 1.161827 0.816783 4 6 0 -0.917843 -0.212855 0.914191 5 6 0 -1.807687 -1.193589 0.385911 6 6 0 -2.976881 -0.817595 -0.208734 7 1 0 -0.268830 3.167399 0.986305 8 1 0 -4.229754 0.827565 -0.821444 9 1 0 -2.655074 2.592923 0.045708 10 6 0 -0.161014 2.104613 1.230310 11 6 0 0.352738 -0.563269 1.367756 12 1 0 -1.539586 -2.248296 0.484696 13 1 0 -3.675902 -1.559879 -0.598836 14 16 0 1.204290 1.032269 0.510323 15 1 0 0.611255 -1.613908 1.291171 16 1 0 0.845636 -0.125345 2.239000 17 1 0 0.448963 1.974266 2.130670 18 8 0 1.823489 2.219765 0.005102 19 8 0 2.409068 0.224103 0.482064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390762 0.000000 3 C 2.464633 1.444315 0.000000 4 C 2.792870 2.429564 1.406386 0.000000 5 C 2.409225 2.805612 2.470814 1.425742 0.000000 6 C 1.420038 2.441290 2.851836 2.422046 1.364547 7 H 4.205391 2.831538 2.216995 3.442752 4.663343 8 H 1.088762 2.168027 3.461926 3.881193 3.377748 9 H 2.163388 1.089536 2.182806 3.412423 3.895058 10 C 3.826474 2.572424 1.461478 2.458329 3.781888 11 C 4.177903 3.686676 2.384407 1.393874 2.455353 12 H 3.411531 3.898047 3.443205 2.171186 1.092723 13 H 2.171344 3.419596 3.943339 3.422078 2.143391 14 S 4.600906 3.681160 2.425568 2.493369 3.747255 15 H 4.755934 4.519178 3.347300 2.107890 2.616762 16 H 4.921583 4.219991 2.803104 2.207405 3.408109 17 H 4.698499 3.517701 2.258317 2.851575 4.262858 18 O 5.390311 4.305914 3.302964 3.776107 4.998144 19 O 5.770922 5.018987 3.742302 3.383194 4.449732 6 7 8 9 10 6 C 0.000000 7 H 4.964054 0.000000 8 H 2.156770 4.942843 0.000000 9 H 3.435103 2.628480 2.519536 0.000000 10 C 4.305723 1.095755 4.732356 2.803938 0.000000 11 C 3.692745 3.801281 5.265572 4.555907 2.720372 12 H 2.143260 5.585354 4.289980 4.987427 4.626469 13 H 1.091694 6.038872 2.460934 4.324731 5.397103 14 S 4.628307 2.637314 5.598602 4.188818 1.879457 15 H 3.969703 4.871180 5.818875 5.469690 3.798355 16 H 4.591541 3.695057 6.002828 4.945148 2.646415 17 H 5.000371 1.802322 5.649805 3.790099 1.095312 18 O 5.684614 2.497713 6.266032 4.494266 2.335091 19 O 5.529085 4.011033 6.792441 5.607784 3.271316 11 12 13 14 15 11 C 0.000000 12 H 2.683282 0.000000 13 H 4.592456 2.492349 0.000000 14 S 2.001517 4.276869 5.636110 0.000000 15 H 1.084684 2.383058 4.685590 2.821997 0.000000 16 H 1.092608 3.643321 5.527704 2.111167 1.780206 17 H 2.651486 4.949099 6.079054 2.020743 3.688643 18 O 3.430046 5.612829 6.700280 1.431365 4.221438 19 O 2.373373 4.658823 6.432558 1.451006 2.695380 16 17 18 19 16 H 0.000000 17 H 2.139498 0.000000 18 O 3.383200 2.543153 0.000000 19 O 2.377658 3.102093 2.133790 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 2.924632 -0.757830 -0.398403 2 6 0 1.782502 -1.424692 0.031774 3 6 0 0.623070 -0.689604 0.480559 4 6 0 0.697587 0.713639 0.423287 5 6 0 1.867035 1.378480 -0.049067 6 6 0 2.961786 0.661246 -0.435181 7 1 0 -0.806276 -2.372840 0.677413 8 1 0 3.811108 -1.300258 -0.722955 9 1 0 1.742014 -2.513345 0.048621 10 6 0 -0.664269 -1.295109 0.815280 11 6 0 -0.484121 1.414713 0.657695 12 1 0 1.870636 2.470841 -0.076957 13 1 0 3.870212 1.159319 -0.779391 14 16 0 -1.610191 -0.012051 -0.180386 15 1 0 -0.451441 2.480469 0.458605 16 1 0 -1.173784 1.214948 1.481254 17 1 0 -1.322873 -0.915817 1.604006 18 8 0 -2.450180 -1.062086 -0.670947 19 8 0 -2.553054 1.057642 -0.449064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2850789 0.7542902 0.6232981 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 343.2737483254 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.003949 -0.003145 0.007637 Ang= -1.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.006576 0.003273 -0.007078 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.910727371037E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0026 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 0.008539264 0.007554833 0.004130512 2 6 0.007946579 -0.007112333 0.007297562 3 6 -0.046820539 0.018562906 -0.002100420 4 6 -0.046059205 -0.003727116 -0.004587003 5 6 0.007290854 -0.004091061 0.006881284 6 6 -0.011032229 0.006225159 -0.005529767 7 1 0.002619239 -0.004233343 -0.004742560 8 1 0.000850291 0.002493055 0.000501164 9 1 -0.000101825 -0.001317473 0.000215164 10 6 -0.009578962 -0.035856597 -0.002726043 11 6 0.024446855 0.018534809 0.008629020 12 1 -0.000008683 0.001027780 -0.000106319 13 1 0.000298922 0.000667546 0.000106975 14 16 0.078392268 -0.011174990 -0.030962358 15 1 0.013947641 0.000351143 -0.007798519 16 1 -0.010402127 -0.017800975 0.023647489 17 1 -0.023946447 0.016540167 0.030564562 18 8 -0.007544976 0.052635977 -0.032428502 19 8 0.011163077 -0.039279487 0.009007760 ------------------------------------------------------------------- Cartesian Forces: Max 0.078392268 RMS 0.020371910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058435604 RMS 0.012239010 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 ITU= 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.01602 0.01628 0.01812 0.01856 Eigenvalues --- 0.02018 0.02078 0.02080 0.02154 0.02354 Eigenvalues --- 0.02391 0.04108 0.04960 0.05441 0.05791 Eigenvalues --- 0.06419 0.07789 0.08567 0.09640 0.10023 Eigenvalues --- 0.12451 0.15975 0.16000 0.16008 0.16023 Eigenvalues --- 0.19315 0.21989 0.22358 0.22584 0.24419 Eigenvalues --- 0.28425 0.34178 0.34637 0.34799 0.34895 Eigenvalues --- 0.34943 0.35089 0.35500 0.35675 0.35820 Eigenvalues --- 0.36124 0.37465 0.37716 0.41559 0.50739 Eigenvalues --- 0.52592 0.53966 0.57332 0.65500 1.07812 Eigenvalues --- 5.38713 RFO step: Lambda=-7.57227919D-02 EMin= 1.04707309D-03 Quartic linear search produced a step of -0.00104. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.07362919 RMS(Int)= 0.00711069 Iteration 2 RMS(Cart)= 0.00421919 RMS(Int)= 0.00299581 Iteration 3 RMS(Cart)= 0.00006270 RMS(Int)= 0.00299518 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00299518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62816 -0.01486 -0.00004 -0.01531 -0.01536 2.61280 R2 2.68348 0.00074 0.00001 -0.00462 -0.00453 2.67895 R3 2.05746 -0.00035 0.00000 0.00016 0.00016 2.05762 R4 2.72936 -0.02094 -0.00001 -0.05588 -0.05599 2.67337 R5 2.05892 -0.00128 0.00001 -0.00170 -0.00169 2.05723 R6 2.65769 0.00777 0.00001 -0.00391 -0.00077 2.65691 R7 2.76179 0.00093 -0.00005 -0.02843 -0.02791 2.73388 R8 2.69426 -0.00059 0.00001 -0.00751 -0.00748 2.68679 R9 2.63404 0.05844 0.00008 0.12478 0.12691 2.76095 R10 2.57862 0.01456 0.00001 0.03731 0.03741 2.61603 R11 2.06495 -0.00100 -0.00001 -0.00270 -0.00271 2.06224 R12 2.06300 -0.00068 -0.00001 -0.00235 -0.00235 2.06065 R13 2.07068 -0.00331 0.00003 -0.01722 -0.01719 2.05348 R14 3.55166 0.04214 0.00008 0.13079 0.12872 3.68037 R15 2.06984 0.00982 0.00005 -0.00725 -0.00720 2.06264 R16 3.78232 0.01773 -0.00013 -0.08359 -0.08584 3.69648 R17 2.04976 0.00353 -0.00001 0.00773 0.00773 2.05748 R18 2.06473 0.00703 0.00002 0.01310 0.01311 2.07784 R19 2.70489 0.05185 0.00025 0.03692 0.03717 2.74206 R20 2.74200 0.03097 0.00005 0.00044 0.00049 2.74250 A1 2.10443 0.00119 -0.00002 -0.00145 -0.00150 2.10293 A2 2.11995 -0.00333 0.00001 -0.01457 -0.01455 2.10540 A3 2.05878 0.00213 0.00001 0.01597 0.01599 2.07477 A4 2.10751 0.00068 0.00000 -0.01869 -0.01893 2.08858 A5 2.11111 -0.00064 0.00001 0.00733 0.00745 2.11856 A6 2.06452 -0.00005 -0.00001 0.01136 0.01147 2.07599 A7 2.04051 0.01150 0.00004 0.05438 0.05473 2.09524 A8 2.17415 -0.00488 -0.00005 0.01227 0.01274 2.18689 A9 2.05939 -0.00715 0.00001 -0.07086 -0.07197 1.98742 A10 2.12025 -0.00883 -0.00005 -0.02970 -0.02997 2.09028 A11 2.03765 -0.00627 0.00005 -0.03683 -0.03634 2.00131 A12 2.11363 0.01462 0.00000 0.05985 0.05892 2.17255 A13 2.10215 -0.00530 0.00001 -0.01590 -0.01586 2.08629 A14 2.06840 0.00241 -0.00001 0.01238 0.01234 2.08074 A15 2.11248 0.00290 0.00000 0.00364 0.00362 2.11610 A16 2.09087 0.00069 0.00001 0.01089 0.01097 2.10184 A17 2.07815 -0.00064 -0.00002 -0.00443 -0.00451 2.07365 A18 2.11415 -0.00006 0.00000 -0.00651 -0.00657 2.10758 A19 2.08614 -0.00856 -0.00002 0.00341 0.00617 2.09231 A20 1.60996 0.01796 -0.00008 0.09795 0.09762 1.70758 A21 2.15448 0.00144 0.00004 -0.04323 -0.05876 2.09571 A22 2.14072 -0.01150 0.00009 -0.10314 -0.10366 2.03706 A23 1.93186 -0.00395 0.00000 -0.02983 -0.02852 1.90333 A24 1.41259 0.01618 -0.00004 0.12422 0.13170 1.54428 A25 1.61883 0.00583 -0.00009 0.08533 0.08444 1.70327 A26 2.02393 0.00760 0.00001 0.01557 0.01875 2.04268 A27 2.17722 -0.00526 0.00004 -0.01740 -0.02881 2.14841 A28 2.26594 -0.01834 0.00007 -0.14594 -0.14646 2.11948 A29 1.40013 0.01746 -0.00003 0.11314 0.11793 1.51806 A30 1.91453 -0.00770 -0.00001 -0.04165 -0.03739 1.87715 A31 1.55245 -0.01526 0.00008 -0.09552 -0.09343 1.45902 A32 1.54691 0.01517 -0.00010 0.02806 0.03496 1.58186 A33 2.76090 -0.00616 0.00003 -0.03655 -0.03772 2.72318 A34 3.05914 0.00033 -0.00005 -0.14092 -0.13764 2.92150 A35 1.48831 0.00568 -0.00005 0.03828 0.03260 1.52091 A36 1.66696 -0.00575 0.00006 -0.02270 -0.02981 1.63716 D1 -0.02656 -0.00113 0.00001 -0.00903 -0.00882 -0.03537 D2 3.12575 -0.00048 0.00001 -0.00891 -0.00852 3.11723 D3 3.12307 -0.00074 0.00000 -0.00201 -0.00206 3.12101 D4 -0.00781 -0.00010 0.00000 -0.00189 -0.00177 -0.00957 D5 -0.00325 -0.00066 0.00000 -0.00223 -0.00233 -0.00558 D6 -3.13905 0.00057 0.00000 0.00858 0.00847 -3.13059 D7 3.13058 -0.00106 0.00000 -0.00914 -0.00910 3.12148 D8 -0.00522 0.00017 0.00000 0.00167 0.00169 -0.00353 D9 0.03044 0.00246 0.00000 0.01321 0.01362 0.04406 D10 3.02379 -0.00226 0.00003 -0.02644 -0.02598 2.99780 D11 -3.12159 0.00183 0.00000 0.01308 0.01332 -3.10828 D12 -0.12824 -0.00289 0.00002 -0.02658 -0.02629 -0.15453 D13 -0.00601 -0.00185 -0.00001 -0.00562 -0.00622 -0.01223 D14 2.97376 -0.00373 0.00000 -0.04601 -0.04356 2.93019 D15 -3.00943 0.00248 -0.00003 0.02489 0.02305 -2.98638 D16 -0.02966 0.00060 -0.00001 -0.01549 -0.01429 -0.04395 D17 -0.05820 0.00026 0.00001 -0.01018 -0.01025 -0.06845 D18 -2.32711 0.00543 -0.00004 0.04276 0.04129 -2.28582 D19 2.54909 -0.02580 0.00008 -0.17430 -0.17132 2.37776 D20 2.93368 -0.00306 0.00004 -0.04039 -0.03824 2.89545 D21 0.66477 0.00212 -0.00001 0.01255 0.01330 0.67808 D22 -0.74222 -0.02911 0.00011 -0.20450 -0.19931 -0.94153 D23 -0.02320 0.00024 0.00002 -0.00567 -0.00523 -0.02843 D24 3.13707 -0.00067 0.00001 -0.01338 -0.01314 3.12393 D25 -2.99596 0.00425 0.00000 0.04582 0.04581 -2.95014 D26 0.16431 0.00334 -0.00001 0.03810 0.03790 0.20221 D27 -0.58097 -0.00687 -0.00002 -0.02961 -0.03082 -0.61179 D28 -2.97982 0.00725 -0.00005 0.07966 0.07809 -2.90173 D29 0.81536 0.01886 -0.00012 0.16898 0.16702 0.98238 D30 2.39945 -0.01106 0.00000 -0.07866 -0.07954 2.31992 D31 0.00060 0.00306 -0.00003 0.03061 0.02937 0.02997 D32 -2.48741 0.01468 -0.00011 0.11993 0.11830 -2.36910 D33 0.02785 0.00110 -0.00001 0.00978 0.00962 0.03747 D34 -3.11966 -0.00016 -0.00001 -0.00124 -0.00137 -3.12103 D35 -3.13290 0.00202 0.00000 0.01778 0.01779 -3.11511 D36 0.00278 0.00077 0.00000 0.00676 0.00679 0.00957 D37 -0.80246 -0.00834 -0.00005 -0.03481 -0.03760 -0.84006 D38 2.40995 -0.00879 0.00000 0.08905 0.08773 2.49769 D39 -2.10232 0.01112 -0.00008 0.08076 0.07684 -2.02547 D40 -3.03047 -0.00599 -0.00001 -0.06541 -0.06486 -3.09533 D41 0.18194 -0.00643 0.00004 0.05845 0.06048 0.24242 D42 1.95286 0.01347 -0.00004 0.05016 0.04959 2.00244 D43 1.35339 -0.01080 0.00002 -0.10215 -0.09629 1.25710 D44 -1.71738 -0.01124 0.00006 0.02171 0.02904 -1.68834 D45 0.05354 0.00866 -0.00002 0.01341 0.01815 0.07169 D46 0.82170 -0.00338 0.00001 -0.01223 -0.01023 0.81147 D47 1.85487 -0.00660 0.00007 0.05730 0.05984 1.91471 D48 -2.68734 -0.00705 0.00003 -0.03381 -0.02931 -2.71665 D49 3.04958 0.00131 -0.00003 0.00110 0.00008 3.04966 D50 -2.20043 -0.00190 0.00003 0.07063 0.07014 -2.13029 D51 -0.45946 -0.00235 0.00000 -0.02048 -0.01900 -0.47846 D52 -1.35648 0.00406 -0.00005 0.02744 0.02126 -1.33522 D53 -0.32330 0.00085 0.00001 0.09697 0.09132 -0.23198 D54 1.41767 0.00040 -0.00003 0.00586 0.00217 1.41985 Item Value Threshold Converged? Maximum Force 0.058436 0.000450 NO RMS Force 0.012239 0.000300 NO Maximum Displacement 0.335877 0.001800 NO RMS Displacement 0.074674 0.001200 NO Predicted change in Energy=-4.839556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330405 0.574933 -0.323174 2 6 0 -2.457028 1.536908 0.149572 3 6 0 -1.266510 1.141157 0.803324 4 6 0 -0.949370 -0.223324 0.923262 5 6 0 -1.836350 -1.202882 0.398658 6 6 0 -3.020907 -0.802607 -0.195496 7 1 0 -0.237293 3.081508 0.929524 8 1 0 -4.260257 0.861858 -0.811680 9 1 0 -2.669457 2.598896 0.039159 10 6 0 -0.192428 2.028345 1.193453 11 6 0 0.417511 -0.495371 1.361716 12 1 0 -1.573389 -2.258740 0.481889 13 1 0 -3.724518 -1.537815 -0.587264 14 16 0 1.284647 1.001037 0.447855 15 1 0 0.779432 -1.516059 1.249309 16 1 0 0.839790 -0.094643 2.294509 17 1 0 0.271225 1.926771 2.176349 18 8 0 1.963978 2.224877 0.065458 19 8 0 2.506889 0.219306 0.482452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382632 0.000000 3 C 2.418526 1.414688 0.000000 4 C 2.803595 2.443367 1.405977 0.000000 5 C 2.431845 2.820236 2.446014 1.421786 0.000000 6 C 1.417642 2.431123 2.802457 2.424551 1.384346 7 H 4.173669 2.814487 2.200040 3.380682 4.603781 8 H 1.088847 2.152053 3.413028 3.892250 3.406375 9 H 2.159759 1.088639 2.162686 3.421295 3.908557 10 C 3.776171 2.541576 1.446706 2.390812 3.711469 11 C 4.246326 3.723228 2.413701 1.461033 2.551066 12 H 3.430006 3.911291 3.428818 2.174196 1.091290 13 H 2.165357 3.406373 3.892611 3.422136 2.156247 14 S 4.698378 3.791604 2.579612 2.591507 3.821034 15 H 4.871931 4.583088 3.383131 2.183169 2.768393 16 H 4.969017 4.258136 2.861352 2.257869 3.461816 17 H 4.587681 3.420991 2.206132 2.771821 4.170945 18 O 5.559122 4.475005 3.486395 3.900912 5.128649 19 O 5.903347 5.146587 3.897603 3.512259 4.570925 6 7 8 9 10 6 C 0.000000 7 H 4.909228 0.000000 8 H 2.164744 4.913540 0.000000 9 H 3.427652 2.634594 2.504370 0.000000 10 C 4.236008 1.086657 4.682786 2.791701 0.000000 11 C 3.787086 3.661915 5.333595 4.566510 2.601823 12 H 2.162055 5.523023 4.316331 4.999400 4.559877 13 H 1.090450 5.983270 2.468969 4.314850 5.325797 14 S 4.712200 2.622340 5.687861 4.284289 1.947570 15 H 4.127838 4.719493 5.941433 5.503831 3.675654 16 H 4.648260 3.620944 6.047626 4.965539 2.604780 17 H 4.890121 1.773860 5.531427 3.696883 1.091501 18 O 5.838050 2.515158 6.431818 4.648580 2.441533 19 O 5.662194 3.990315 6.919675 5.714326 3.326328 11 12 13 14 15 11 C 0.000000 12 H 2.801294 0.000000 13 H 4.694850 2.508023 0.000000 14 S 1.956095 4.335398 5.710427 0.000000 15 H 1.088773 2.583849 4.864056 2.689488 0.000000 16 H 1.099548 3.713804 5.587510 2.192840 1.765364 17 H 2.559648 4.877735 5.967149 2.207192 3.601494 18 O 3.386975 5.726186 6.851487 1.451035 4.098689 19 O 2.376840 4.773822 6.562179 1.451267 2.565865 16 17 18 19 16 H 0.000000 17 H 2.103175 0.000000 18 O 3.407733 2.722157 0.000000 19 O 2.482204 3.283735 2.119187 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 2.982783 -0.728297 -0.411317 2 6 0 1.859535 -1.409211 0.020354 3 6 0 0.733058 -0.684350 0.475291 4 6 0 0.738110 0.721115 0.437679 5 6 0 1.884334 1.410161 -0.044879 6 6 0 2.997468 0.688950 -0.441365 7 1 0 -0.735230 -2.315803 0.625848 8 1 0 3.865469 -1.270509 -0.746666 9 1 0 1.824263 -2.497251 0.028219 10 6 0 -0.557104 -1.256884 0.792533 11 6 0 -0.564455 1.341897 0.666961 12 1 0 1.872348 2.500618 -0.085769 13 1 0 3.894120 1.197790 -0.796582 14 16 0 -1.657124 -0.013147 -0.225359 15 1 0 -0.658929 2.398697 0.422681 16 1 0 -1.169219 1.153971 1.565822 17 1 0 -1.087909 -0.943755 1.693406 18 8 0 -2.561843 -1.087168 -0.590689 19 8 0 -2.654820 1.022957 -0.418406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3380832 0.7173140 0.6000295 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 341.1382811914 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.001280 -0.004775 -0.007586 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.592766251413E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 1.0017 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 -0.000084963 -0.005015408 -0.000502082 2 6 0.001731584 0.001705295 0.004847969 3 6 -0.014275999 0.006621996 0.000071449 4 6 -0.004093586 -0.018944654 0.001563058 5 6 0.004237896 0.003526757 0.006065734 6 6 -0.000557939 0.003425948 -0.000511675 7 1 0.000396410 0.000934235 -0.004403785 8 1 -0.000191326 0.000441362 0.000043998 9 1 -0.000819561 0.000053573 -0.000049618 10 6 0.018055742 -0.019356511 -0.008551196 11 6 -0.011879985 0.020554405 -0.014439771 12 1 -0.000695804 0.001582463 -0.000026402 13 1 0.000782101 0.000000023 0.000561462 14 16 0.047708234 0.011516468 0.011156692 15 1 0.004360311 0.001846985 -0.006117957 16 1 -0.012920446 -0.014164919 0.014730153 17 1 -0.015049492 0.010974680 0.016930483 18 8 -0.025281413 0.041408400 -0.023386122 19 8 0.008578234 -0.047111098 0.002017609 ------------------------------------------------------------------- Cartesian Forces: Max 0.047708234 RMS 0.014105030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032649209 RMS 0.006729451 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.18D-02 DEPred=-4.84D-02 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-01 DXNew= 7.1352D-01 1.8359D+00 Trust test= 6.57D-01 RLast= 6.12D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00677 0.01617 0.01664 0.01862 0.02007 Eigenvalues --- 0.02042 0.02075 0.02126 0.02383 0.02413 Eigenvalues --- 0.04022 0.04653 0.05366 0.05785 0.06662 Eigenvalues --- 0.07724 0.08405 0.09010 0.10130 0.10629 Eigenvalues --- 0.15818 0.15983 0.16000 0.16019 0.16390 Eigenvalues --- 0.21341 0.22000 0.22539 0.23484 0.26141 Eigenvalues --- 0.31223 0.34208 0.34753 0.34812 0.34931 Eigenvalues --- 0.35083 0.35481 0.35551 0.35680 0.36088 Eigenvalues --- 0.36330 0.37701 0.42277 0.42842 0.47416 Eigenvalues --- 0.51575 0.53052 0.56804 0.76381 1.05522 Eigenvalues --- 5.69493 RFO step: Lambda=-2.99730356D-02 EMin= 6.77120580D-03 Quartic linear search produced a step of 0.32073. Iteration 1 RMS(Cart)= 0.07014892 RMS(Int)= 0.01144566 Iteration 2 RMS(Cart)= 0.01117672 RMS(Int)= 0.00355371 Iteration 3 RMS(Cart)= 0.00029812 RMS(Int)= 0.00354059 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00354059 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00354059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61280 0.00158 -0.00493 -0.00054 -0.00533 2.60747 R2 2.67895 -0.00296 -0.00145 -0.01309 -0.01404 2.66491 R3 2.05762 0.00026 0.00005 0.00020 0.00025 2.05787 R4 2.67337 -0.00228 -0.01796 -0.00464 -0.02294 2.65043 R5 2.05723 0.00022 -0.00054 -0.00167 -0.00221 2.05502 R6 2.65691 0.01206 -0.00025 0.04057 0.04382 2.70074 R7 2.73388 0.01018 -0.00895 0.03675 0.02877 2.76264 R8 2.68679 -0.00857 -0.00240 -0.02555 -0.02810 2.65869 R9 2.76095 -0.00002 0.04070 0.01119 0.05408 2.81503 R10 2.61603 -0.00029 0.01200 0.00058 0.01294 2.62897 R11 2.06224 -0.00170 -0.00087 -0.00389 -0.00476 2.05748 R12 2.06065 -0.00071 -0.00075 -0.00069 -0.00145 2.05921 R13 2.05348 0.00196 -0.00551 0.01260 0.00709 2.06057 R14 3.68037 0.00291 0.04128 -0.09796 -0.05839 3.62198 R15 2.06264 0.00783 -0.00231 0.03103 0.02872 2.09136 R16 3.69648 0.00574 -0.02753 0.04413 0.01299 3.70947 R17 2.05748 0.00035 0.00248 0.00319 0.00567 2.06315 R18 2.07784 0.00237 0.00421 -0.00122 0.00298 2.08083 R19 2.74206 0.02925 0.01192 0.03590 0.04782 2.78988 R20 2.74250 0.03265 0.00016 0.05488 0.05503 2.79753 A1 2.10293 0.00044 -0.00048 0.00402 0.00376 2.10669 A2 2.10540 -0.00062 -0.00467 -0.00014 -0.00493 2.10047 A3 2.07477 0.00017 0.00513 -0.00391 0.00111 2.07587 A4 2.08858 -0.00089 -0.00607 0.00473 -0.00196 2.08662 A5 2.11856 -0.00028 0.00239 -0.01136 -0.00867 2.10989 A6 2.07599 0.00117 0.00368 0.00656 0.01054 2.08653 A7 2.09524 -0.00136 0.01755 -0.01470 0.00335 2.09859 A8 2.18689 0.00033 0.00409 0.00927 0.01457 2.20147 A9 1.98742 0.00058 -0.02308 0.00279 -0.02215 1.96528 A10 2.09028 -0.00061 -0.00961 0.00057 -0.00959 2.08070 A11 2.00131 -0.00065 -0.01165 0.02923 0.01658 2.01789 A12 2.17255 0.00086 0.01890 -0.03537 -0.01576 2.15680 A13 2.08629 0.00087 -0.00509 0.00622 0.00087 2.08717 A14 2.08074 -0.00022 0.00396 -0.00354 0.00052 2.08126 A15 2.11610 -0.00065 0.00116 -0.00284 -0.00160 2.11450 A16 2.10184 0.00150 0.00352 -0.00151 0.00246 2.10430 A17 2.07365 -0.00010 -0.00145 0.00675 0.00507 2.07872 A18 2.10758 -0.00141 -0.00211 -0.00522 -0.00756 2.10002 A19 2.09231 0.00088 0.00198 0.02537 0.02907 2.12138 A20 1.70758 -0.00258 0.03131 0.03245 0.06196 1.76955 A21 2.09571 -0.00464 -0.01885 -0.10719 -0.14488 1.95084 A22 2.03706 -0.00035 -0.03325 -0.02606 -0.05960 1.97746 A23 1.90333 -0.00306 -0.00915 -0.01424 -0.02688 1.87646 A24 1.54428 0.01400 0.04224 0.12741 0.18371 1.72799 A25 1.70327 0.00009 0.02708 -0.00151 0.02162 1.72489 A26 2.04268 0.00306 0.00602 0.00980 0.01796 2.06065 A27 2.14841 -0.00660 -0.00924 -0.07846 -0.09706 2.05135 A28 2.11948 -0.00539 -0.04697 -0.01973 -0.06516 2.05433 A29 1.51806 0.01301 0.03782 0.08991 0.13676 1.65482 A30 1.87715 -0.00253 -0.01199 0.01320 0.00253 1.87968 A31 1.45902 0.00369 -0.02997 0.06405 0.03484 1.49386 A32 1.58186 -0.00059 0.01121 -0.04179 -0.02746 1.55440 A33 2.72318 -0.00101 -0.01210 0.02732 0.01370 2.73688 A34 2.92150 0.01090 -0.04415 0.04611 0.00547 2.92698 A35 1.52091 -0.00730 0.01046 -0.08891 -0.07709 1.44382 A36 1.63716 0.00872 -0.00956 0.09281 0.07793 1.71508 D1 -0.03537 -0.00078 -0.00283 -0.01155 -0.01390 -0.04928 D2 3.11723 -0.00086 -0.00273 -0.00356 -0.00612 3.11111 D3 3.12101 -0.00028 -0.00066 -0.00943 -0.00979 3.11122 D4 -0.00957 -0.00035 -0.00057 -0.00144 -0.00200 -0.01157 D5 -0.00558 0.00013 -0.00075 0.00291 0.00239 -0.00319 D6 -3.13059 0.00044 0.00272 0.00183 0.00441 -3.12618 D7 3.12148 -0.00037 -0.00292 0.00085 -0.00172 3.11976 D8 -0.00353 -0.00005 0.00054 -0.00022 0.00030 -0.00323 D9 0.04406 0.00051 0.00437 0.00264 0.00637 0.05043 D10 2.99780 -0.00252 -0.00833 -0.01527 -0.02318 2.97462 D11 -3.10828 0.00058 0.00427 -0.00526 -0.00143 -3.10971 D12 -0.15453 -0.00245 -0.00843 -0.02318 -0.03098 -0.18551 D13 -0.01223 0.00029 -0.00200 0.01414 0.01249 0.00026 D14 2.93019 -0.00165 -0.01397 -0.01877 -0.03042 2.89978 D15 -2.98638 0.00299 0.00739 0.02917 0.03487 -2.95151 D16 -0.04395 0.00105 -0.00458 -0.00374 -0.00804 -0.05199 D17 -0.06845 -0.00099 -0.00329 -0.02676 -0.03106 -0.09951 D18 -2.28582 0.00107 0.01324 -0.03490 -0.02438 -2.31019 D19 2.37776 -0.01299 -0.05495 -0.18487 -0.23075 2.14702 D20 2.89545 -0.00404 -0.01226 -0.04543 -0.05660 2.83885 D21 0.67808 -0.00198 0.00427 -0.05358 -0.04991 0.62816 D22 -0.94153 -0.01604 -0.06393 -0.20355 -0.25628 -1.19781 D23 -0.02843 -0.00093 -0.00168 -0.02240 -0.02380 -0.05223 D24 3.12393 -0.00064 -0.00422 -0.00711 -0.01081 3.11311 D25 -2.95014 0.00142 0.01469 0.00561 0.01876 -2.93138 D26 0.20221 0.00171 0.01216 0.02090 0.03175 0.23396 D27 -0.61179 0.00069 -0.00989 0.09025 0.07973 -0.53206 D28 -2.90173 0.00563 0.02505 0.11067 0.13523 -2.76651 D29 0.98238 0.01542 0.05357 0.18576 0.23404 1.21642 D30 2.31992 -0.00156 -0.02551 0.06077 0.03578 2.35570 D31 0.02997 0.00338 0.00942 0.08119 0.09128 0.12125 D32 -2.36910 0.01317 0.03794 0.15628 0.19009 -2.17901 D33 0.03747 0.00077 0.00309 0.01412 0.01685 0.05433 D34 -3.12103 0.00046 -0.00044 0.01534 0.01494 -3.10609 D35 -3.11511 0.00048 0.00571 -0.00149 0.00363 -3.11148 D36 0.00957 0.00017 0.00218 -0.00027 0.00171 0.01129 D37 -0.84006 0.00162 -0.01206 0.07624 0.06377 -0.77629 D38 2.49769 -0.00910 0.02814 0.03506 0.06104 2.55873 D39 -2.02547 0.01093 0.02465 0.18345 0.20488 -1.82059 D40 -3.09533 0.00269 -0.02080 0.03477 0.01697 -3.07836 D41 0.24242 -0.00803 0.01940 -0.00641 0.01424 0.25665 D42 2.00244 0.01199 0.01590 0.14198 0.15808 2.16052 D43 1.25710 -0.00118 -0.03088 -0.01217 -0.03459 1.22251 D44 -1.68834 -0.01190 0.00932 -0.05335 -0.03732 -1.72566 D45 0.07169 0.00812 0.00582 0.09504 0.10652 0.17821 D46 0.81147 0.00141 -0.00328 -0.08427 -0.08675 0.72472 D47 1.91471 -0.00890 0.01919 -0.08556 -0.06462 1.85009 D48 -2.71665 0.00187 -0.00940 -0.04337 -0.05054 -2.76719 D49 3.04966 0.00208 0.00003 -0.08531 -0.08624 2.96342 D50 -2.13029 -0.00822 0.02250 -0.08660 -0.06410 -2.19439 D51 -0.47846 0.00254 -0.00610 -0.04441 -0.05002 -0.52848 D52 -1.33522 0.00645 0.00682 -0.01627 -0.01443 -1.34965 D53 -0.23198 -0.00386 0.02929 -0.01756 0.00771 -0.22427 D54 1.41985 0.00691 0.00070 0.02463 0.02179 1.44163 Item Value Threshold Converged? Maximum Force 0.032649 0.000450 NO RMS Force 0.006729 0.000300 NO Maximum Displacement 0.383627 0.001800 NO RMS Displacement 0.076787 0.001200 NO Predicted change in Energy=-2.166401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345222 0.572157 -0.293903 2 6 0 -2.465977 1.541130 0.144165 3 6 0 -1.276487 1.158815 0.781416 4 6 0 -0.947344 -0.224908 0.921039 5 6 0 -1.829633 -1.195396 0.411985 6 6 0 -3.033091 -0.796621 -0.160803 7 1 0 -0.142757 3.084377 0.814568 8 1 0 -4.285524 0.854818 -0.764871 9 1 0 -2.690975 2.597505 0.017536 10 6 0 -0.160886 2.039115 1.124549 11 6 0 0.460014 -0.515771 1.313209 12 1 0 -1.566700 -2.248738 0.494201 13 1 0 -3.740080 -1.539654 -0.528879 14 16 0 1.332266 1.029191 0.473261 15 1 0 0.860496 -1.507054 1.091981 16 1 0 0.768374 -0.250910 2.336557 17 1 0 0.068218 2.008688 2.206849 18 8 0 2.012303 2.296195 0.138852 19 8 0 2.528567 0.161217 0.557163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379814 0.000000 3 C 2.404193 1.402548 0.000000 4 C 2.803787 2.455335 1.429168 0.000000 5 C 2.433009 2.822275 2.446377 1.406918 0.000000 6 C 1.410210 2.424810 2.792340 2.418177 1.391193 7 H 4.218500 2.868519 2.234777 3.407354 4.617800 8 H 1.088979 2.146654 3.396723 3.892499 3.408778 9 H 2.151062 1.087468 2.157340 3.438398 3.909424 10 C 3.782059 2.553935 1.461928 2.405355 3.708710 11 C 4.271560 3.762835 2.470320 1.489649 2.552759 12 H 3.426616 3.910796 3.431929 2.159093 1.088772 13 H 2.161220 3.401112 3.881740 3.410307 2.157208 14 S 4.761966 3.846691 2.630086 2.640055 3.866542 15 H 4.892020 4.610337 3.430744 2.222927 2.792189 16 H 4.951609 4.298722 2.930400 2.224422 3.368334 17 H 4.468664 3.300821 2.135972 2.770131 4.133949 18 O 5.644702 4.541491 3.538737 3.965764 5.198681 19 O 5.949335 5.198095 3.940041 3.516170 4.566769 6 7 8 9 10 6 C 0.000000 7 H 4.936347 0.000000 8 H 2.158874 4.962669 0.000000 9 H 3.415982 2.713986 2.488314 0.000000 10 C 4.235929 1.090408 4.688829 2.817557 0.000000 11 C 3.801759 3.684161 5.358831 4.615191 2.636011 12 H 2.165174 5.529228 4.313853 4.997727 4.556242 13 H 1.089684 6.010595 2.467124 4.302938 5.324664 14 S 4.774094 2.552640 5.755254 4.342092 1.916671 15 H 4.151410 4.707941 5.958848 5.533063 3.690474 16 H 4.581020 3.777664 6.031864 5.045634 2.752581 17 H 4.805586 1.772022 5.396074 3.571126 1.106701 18 O 5.925479 2.392092 6.523566 4.714481 2.400092 19 O 5.689022 3.968260 6.975722 5.785353 3.328901 11 12 13 14 15 11 C 0.000000 12 H 2.789538 0.000000 13 H 4.699193 2.504610 0.000000 14 S 1.962969 4.375987 5.773382 0.000000 15 H 1.091774 2.607435 4.877863 2.652908 0.000000 16 H 1.101126 3.583039 5.495247 2.329916 1.770693 17 H 2.706472 4.871530 5.880313 2.358508 3.772410 18 O 3.419923 5.795857 6.946187 1.476339 4.086541 19 O 2.304089 4.752164 6.585467 1.480390 2.419012 16 17 18 19 16 H 0.000000 17 H 2.369140 0.000000 18 O 3.586783 2.852847 0.000000 19 O 2.536606 3.491121 2.235989 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 3.014203 -0.721878 -0.383633 2 6 0 1.887372 -1.412122 0.013481 3 6 0 0.758997 -0.702222 0.449317 4 6 0 0.753520 0.726709 0.423912 5 6 0 1.891543 1.409584 -0.042996 6 6 0 3.022331 0.688025 -0.411900 7 1 0 -0.794981 -2.307630 0.494577 8 1 0 3.907180 -1.260364 -0.697483 9 1 0 1.868418 -2.499418 0.009555 10 6 0 -0.564394 -1.264554 0.713233 11 6 0 -0.579533 1.368819 0.596299 12 1 0 1.878106 2.497352 -0.087765 13 1 0 3.921609 1.206284 -0.743742 14 16 0 -1.693894 -0.027166 -0.217749 15 1 0 -0.706677 2.392527 0.238773 16 1 0 -1.053698 1.299167 1.587659 17 1 0 -0.898684 -1.059446 1.748109 18 8 0 -2.613129 -1.139207 -0.530718 19 8 0 -2.652272 1.090710 -0.370778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3304086 0.7078514 0.5854550 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 339.6794486590 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000850 -0.001702 0.000072 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.394133377028E-01 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0012 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 -0.007355796 -0.012697681 -0.003881152 2 6 0.006526126 0.007866142 0.008831169 3 6 0.004337268 -0.008975448 -0.004834655 4 6 0.009744099 -0.003883986 -0.004928476 5 6 0.000886150 0.002225356 0.007000167 6 6 -0.001623136 0.002728046 -0.000846085 7 1 -0.002568010 -0.000699006 -0.004661860 8 1 -0.000693240 0.000379943 -0.000308780 9 1 -0.000140762 0.001393789 -0.000136677 10 6 0.009656468 -0.024698011 0.006034753 11 6 -0.031826055 0.032627212 -0.011371986 12 1 -0.000794271 -0.000238971 -0.000569590 13 1 0.000493050 -0.000232401 0.000171209 14 16 0.052209058 0.004641463 0.031813022 15 1 0.000581651 0.003884262 -0.004537439 16 1 -0.006388960 -0.009575367 0.003751478 17 1 -0.004331461 0.008672321 0.002822682 18 8 -0.019901908 -0.001696980 -0.015349665 19 8 -0.008810271 -0.001720683 -0.008998117 ------------------------------------------------------------------- Cartesian Forces: Max 0.052209058 RMS 0.012250873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017591536 RMS 0.004842510 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.99D-02 DEPred=-2.17D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 1.2000D+00 2.1347D+00 Trust test= 9.17D-01 RLast= 7.12D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00864 0.01620 0.01658 0.01869 0.01940 Eigenvalues --- 0.02003 0.02071 0.02129 0.02356 0.02449 Eigenvalues --- 0.02899 0.04772 0.05319 0.06009 0.06889 Eigenvalues --- 0.07838 0.08617 0.09133 0.09973 0.10342 Eigenvalues --- 0.15870 0.15983 0.15999 0.16018 0.16397 Eigenvalues --- 0.21141 0.22005 0.22509 0.23979 0.29471 Eigenvalues --- 0.31969 0.34698 0.34787 0.34886 0.35082 Eigenvalues --- 0.35308 0.35449 0.35625 0.35821 0.36065 Eigenvalues --- 0.37378 0.39123 0.41785 0.42604 0.48001 Eigenvalues --- 0.51478 0.52994 0.58423 0.81830 1.08178 Eigenvalues --- 5.68080 RFO step: Lambda=-1.79557384D-02 EMin= 8.64294921D-03 Quartic linear search produced a step of 0.29163. Iteration 1 RMS(Cart)= 0.05991979 RMS(Int)= 0.00742104 Iteration 2 RMS(Cart)= 0.00659449 RMS(Int)= 0.00318115 Iteration 3 RMS(Cart)= 0.00008730 RMS(Int)= 0.00317991 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00317991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60747 0.01259 -0.00155 0.04260 0.04119 2.64866 R2 2.66491 -0.00407 -0.00410 -0.01344 -0.01727 2.64764 R3 2.05787 0.00083 0.00007 0.00311 0.00318 2.06106 R4 2.65043 0.00010 -0.00669 0.00338 -0.00343 2.64700 R5 2.05502 0.00140 -0.00065 0.00437 0.00373 2.05874 R6 2.70074 -0.01083 0.01278 -0.03102 -0.01528 2.68545 R7 2.76264 0.00246 0.00839 0.01541 0.02488 2.78752 R8 2.65869 -0.00206 -0.00819 -0.01937 -0.02770 2.63099 R9 2.81503 -0.01759 0.01577 -0.07485 -0.05768 2.75734 R10 2.62897 0.00035 0.00377 -0.00358 0.00031 2.62928 R11 2.05748 0.00000 -0.00139 -0.00012 -0.00151 2.05597 R12 2.05921 -0.00022 -0.00042 -0.00050 -0.00092 2.05829 R13 2.06057 0.00061 0.00207 -0.00379 -0.00173 2.05884 R14 3.62198 -0.00682 -0.01703 -0.01729 -0.03727 3.58472 R15 2.09136 0.00163 0.00838 -0.00852 -0.00014 2.09122 R16 3.70947 -0.00467 0.00379 -0.04673 -0.04429 3.66519 R17 2.06315 -0.00239 0.00165 -0.00764 -0.00599 2.05716 R18 2.08083 -0.00061 0.00087 -0.00591 -0.00504 2.07579 R19 2.78988 -0.00715 0.01395 -0.06247 -0.04852 2.74135 R20 2.79753 -0.00662 0.01605 -0.01950 -0.00345 2.79408 A1 2.10669 -0.00236 0.00110 -0.00307 -0.00170 2.10500 A2 2.10047 0.00100 -0.00144 -0.00223 -0.00381 2.09666 A3 2.07587 0.00136 0.00032 0.00536 0.00555 2.08142 A4 2.08662 -0.00067 -0.00057 -0.00832 -0.00906 2.07755 A5 2.10989 0.00049 -0.00253 0.00448 0.00200 2.11189 A6 2.08653 0.00018 0.00307 0.00407 0.00720 2.09372 A7 2.09859 -0.00045 0.00098 -0.00683 -0.00617 2.09242 A8 2.20147 -0.00049 0.00425 0.01988 0.02465 2.22612 A9 1.96528 0.00096 -0.00646 -0.00988 -0.01642 1.94886 A10 2.08070 0.00315 -0.00280 0.02259 0.01977 2.10047 A11 2.01789 -0.00554 0.00484 -0.05415 -0.04894 1.96895 A12 2.15680 0.00261 -0.00459 0.03939 0.03425 2.19105 A13 2.08717 0.00154 0.00025 -0.00214 -0.00207 2.08510 A14 2.08126 0.00026 0.00015 0.01070 0.01092 2.09218 A15 2.11450 -0.00180 -0.00047 -0.00828 -0.00869 2.10582 A16 2.10430 -0.00120 0.00072 -0.00078 0.00019 2.10448 A17 2.07872 0.00114 0.00148 0.00590 0.00726 2.08597 A18 2.10002 0.00006 -0.00220 -0.00507 -0.00740 2.09262 A19 2.12138 -0.00419 0.00848 -0.02236 -0.01288 2.10850 A20 1.76955 0.00271 0.01807 0.02032 0.03446 1.80400 A21 1.95084 0.00075 -0.04225 -0.02192 -0.07506 1.87578 A22 1.97746 -0.00050 -0.01738 -0.03420 -0.05019 1.92728 A23 1.87646 -0.00124 -0.00784 -0.02400 -0.03443 1.84202 A24 1.72799 0.00443 0.05358 0.11173 0.17174 1.89973 A25 1.72489 0.01069 0.00630 0.06846 0.07135 1.79624 A26 2.06065 -0.00381 0.00524 -0.01830 -0.01196 2.04868 A27 2.05135 -0.00285 -0.02831 -0.05483 -0.09901 1.95234 A28 2.05433 -0.00736 -0.01900 -0.09081 -0.10822 1.94611 A29 1.65482 0.00452 0.03988 0.14290 0.19282 1.84763 A30 1.87968 0.00042 0.00074 -0.01811 -0.01575 1.86393 A31 1.49386 -0.00795 0.01016 -0.06604 -0.05251 1.44135 A32 1.55440 0.01342 -0.00801 0.06770 0.05729 1.61170 A33 2.73688 0.00333 0.00399 0.03833 0.04106 2.77794 A34 2.92698 0.01553 0.00160 0.00862 0.01169 2.93867 A35 1.44382 0.00991 -0.02248 0.04451 0.02718 1.47100 A36 1.71508 -0.00883 0.02273 -0.03088 -0.01451 1.70057 D1 -0.04928 0.00020 -0.00405 0.01566 0.01217 -0.03711 D2 3.11111 -0.00001 -0.00178 0.00128 0.00024 3.11135 D3 3.11122 0.00016 -0.00285 0.01208 0.00931 3.12053 D4 -0.01157 -0.00005 -0.00058 -0.00230 -0.00263 -0.01420 D5 -0.00319 0.00010 0.00070 0.00111 0.00167 -0.00152 D6 -3.12618 -0.00001 0.00129 -0.00239 -0.00158 -3.12776 D7 3.11976 0.00014 -0.00050 0.00457 0.00441 3.12417 D8 -0.00323 0.00002 0.00009 0.00106 0.00116 -0.00207 D9 0.05043 -0.00032 0.00186 -0.01659 -0.01493 0.03550 D10 2.97462 -0.00008 -0.00676 0.00103 -0.00421 2.97041 D11 -3.10971 -0.00011 -0.00042 -0.00240 -0.00318 -3.11288 D12 -0.18551 0.00013 -0.00904 0.01522 0.00755 -0.17797 D13 0.00026 0.00021 0.00364 0.00090 0.00404 0.00430 D14 2.89978 0.00150 -0.00887 0.03972 0.03096 2.93074 D15 -2.95151 0.00014 0.01017 -0.01801 -0.00982 -2.96133 D16 -0.05199 0.00144 -0.00234 0.02082 0.01710 -0.03488 D17 -0.09951 -0.00128 -0.00906 -0.04403 -0.05493 -0.15443 D18 -2.31019 -0.00011 -0.00711 0.00007 -0.00853 -2.31872 D19 2.14702 -0.00658 -0.06729 -0.12782 -0.18995 1.95707 D20 2.83885 -0.00119 -0.01651 -0.02756 -0.04431 2.79453 D21 0.62816 -0.00002 -0.01456 0.01654 0.00208 0.63025 D22 -1.19781 -0.00649 -0.07474 -0.11135 -0.17934 -1.37715 D23 -0.05223 -0.00011 -0.00694 0.01516 0.00928 -0.04294 D24 3.11311 -0.00012 -0.00315 0.00202 -0.00028 3.11283 D25 -2.93138 -0.00034 0.00547 -0.01308 -0.00889 -2.94027 D26 0.23396 -0.00035 0.00926 -0.02622 -0.01846 0.21550 D27 -0.53206 -0.00196 0.02325 -0.05127 -0.02896 -0.56102 D28 -2.76651 0.00133 0.03944 0.02237 0.06151 -2.70500 D29 1.21642 0.00849 0.06825 0.13823 0.19850 1.41492 D30 2.35570 -0.00060 0.01044 -0.01398 -0.00352 2.35218 D31 0.12125 0.00269 0.02662 0.05966 0.08696 0.20820 D32 -2.17901 0.00986 0.05544 0.17551 0.22395 -1.95507 D33 0.05433 -0.00020 0.00492 -0.01696 -0.01264 0.04169 D34 -3.10609 -0.00007 0.00436 -0.01329 -0.00922 -3.11531 D35 -3.11148 -0.00016 0.00106 -0.00330 -0.00272 -3.11419 D36 0.01129 -0.00003 0.00050 0.00037 0.00070 0.01199 D37 -0.77629 0.00420 0.01860 -0.01431 0.00349 -0.77280 D38 2.55873 -0.01036 0.01780 -0.02269 -0.00661 2.55211 D39 -1.82059 0.00187 0.05975 0.09233 0.15150 -1.66909 D40 -3.07836 0.00779 0.00495 0.02116 0.02695 -3.05141 D41 0.25665 -0.00677 0.00415 0.01278 0.01684 0.27350 D42 2.16052 0.00547 0.04610 0.12780 0.17495 2.33548 D43 1.22251 0.00701 -0.01009 0.00080 -0.00514 1.21738 D44 -1.72566 -0.00755 -0.01088 -0.00758 -0.01524 -1.74090 D45 0.17821 0.00469 0.03107 0.10744 0.14287 0.32108 D46 0.72472 0.00199 -0.02530 0.05132 0.02883 0.75354 D47 1.85009 -0.00401 -0.01884 0.04679 0.03190 1.88200 D48 -2.76719 0.00480 -0.01474 0.10873 0.09619 -2.67100 D49 2.96342 0.00105 -0.02515 0.02640 0.00130 2.96472 D50 -2.19439 -0.00495 -0.01869 0.02187 0.00437 -2.19001 D51 -0.52848 0.00386 -0.01459 0.08382 0.06866 -0.45982 D52 -1.34965 0.00197 -0.00421 0.06327 0.05180 -1.29784 D53 -0.22427 -0.00403 0.00225 0.05875 0.05488 -0.16939 D54 1.44163 0.00478 0.00635 0.12069 0.11917 1.56080 Item Value Threshold Converged? Maximum Force 0.017592 0.000450 NO RMS Force 0.004843 0.000300 NO Maximum Displacement 0.353075 0.001800 NO RMS Displacement 0.061798 0.001200 NO Predicted change in Energy=-1.199332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.350232 0.551881 -0.277934 2 6 0 -2.463275 1.543474 0.163166 3 6 0 -1.263945 1.158949 0.776189 4 6 0 -0.943807 -0.219779 0.903034 5 6 0 -1.813913 -1.191632 0.416409 6 6 0 -3.024613 -0.804775 -0.149645 7 1 0 -0.072134 3.053287 0.788733 8 1 0 -4.297951 0.831217 -0.739831 9 1 0 -2.697509 2.600421 0.041194 10 6 0 -0.117660 2.018585 1.126840 11 6 0 0.442087 -0.444531 1.300309 12 1 0 -1.548732 -2.243973 0.493512 13 1 0 -3.721386 -1.560315 -0.510226 14 16 0 1.375400 1.044156 0.479014 15 1 0 0.892777 -1.397273 1.027882 16 1 0 0.581535 -0.325590 2.383369 17 1 0 -0.062530 2.064822 2.231125 18 8 0 2.095450 2.257114 0.140372 19 8 0 2.535998 0.128118 0.485361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401613 0.000000 3 C 2.415016 1.400732 0.000000 4 C 2.789449 2.442386 1.421079 0.000000 5 C 2.425330 2.822518 2.440724 1.392260 0.000000 6 C 1.401071 2.434588 2.795234 2.404186 1.391356 7 H 4.259194 2.896278 2.238099 3.389076 4.603450 8 H 1.090664 2.165352 3.407480 3.879933 3.405768 9 H 2.173570 1.089440 2.161750 3.431000 3.911673 10 C 3.817608 2.579982 1.475093 2.396431 3.699659 11 C 4.226745 3.699511 2.399248 1.459124 2.535542 12 H 3.414283 3.910277 3.426497 2.151977 1.087974 13 H 2.157101 3.416109 3.884363 3.392534 2.152448 14 S 4.811123 3.883877 2.658501 2.675078 3.895431 15 H 4.848452 4.545197 3.353963 2.185205 2.782509 16 H 4.828175 4.206372 2.862285 2.128204 3.218249 17 H 4.403789 3.211205 2.093046 2.785655 4.118863 18 O 5.721736 4.614302 3.591067 3.994213 5.220456 19 O 5.950622 5.205744 3.948007 3.522006 4.546231 6 7 8 9 10 6 C 0.000000 7 H 4.947961 0.000000 8 H 2.155500 5.013146 0.000000 9 H 3.426189 2.767037 2.510278 0.000000 10 C 4.248664 1.089494 4.729602 2.858807 0.000000 11 C 3.774937 3.572235 5.315794 4.551281 2.531867 12 H 2.159437 5.507128 4.305361 4.999243 4.540757 13 H 1.089198 6.024090 2.470743 4.320198 5.336230 14 S 4.813924 2.495574 5.806706 4.382035 1.896950 15 H 4.133228 4.560234 5.919007 5.463082 3.563547 16 H 4.432841 3.793014 5.907788 4.979904 2.750072 17 H 4.761994 1.748614 5.318567 3.467820 1.106627 18 O 5.972798 2.398476 6.609351 4.806262 2.434722 19 O 5.673968 3.930777 6.978417 5.805098 3.320733 11 12 13 14 15 11 C 0.000000 12 H 2.802191 0.000000 13 H 4.675202 2.489036 0.000000 14 S 1.939533 4.400290 5.808536 0.000000 15 H 1.088603 2.638829 4.866504 2.548482 0.000000 16 H 1.098458 3.433626 5.330343 2.476488 1.755768 17 H 2.723584 4.877890 5.834711 2.485819 3.787679 18 O 3.373122 5.802117 6.987963 1.450662 3.948246 19 O 2.318735 4.723547 6.557198 1.478565 2.306799 16 17 18 19 16 H 0.000000 17 H 2.480337 0.000000 18 O 3.740767 3.010831 0.000000 19 O 2.761922 3.681150 2.201301 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 3.034428 -0.702734 -0.404739 2 6 0 1.897531 -1.418835 -0.005765 3 6 0 0.767697 -0.713829 0.428392 4 6 0 0.772458 0.707203 0.417815 5 6 0 1.893020 1.403600 -0.026888 6 6 0 3.028513 0.698300 -0.412995 7 1 0 -0.834264 -2.276777 0.429732 8 1 0 3.930757 -1.233895 -0.727247 9 1 0 1.885585 -2.508065 -0.023501 10 6 0 -0.579267 -1.251820 0.697007 11 6 0 -0.553589 1.278947 0.626978 12 1 0 1.878533 2.491060 -0.057008 13 1 0 3.917506 1.236786 -0.738690 14 16 0 -1.724879 -0.030659 -0.194483 15 1 0 -0.735408 2.278237 0.235289 16 1 0 -0.826574 1.300472 1.690757 17 1 0 -0.755704 -1.176986 1.786912 18 8 0 -2.673784 -1.074848 -0.531630 19 8 0 -2.629604 1.121689 -0.393789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3802043 0.6985026 0.5827962 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 339.9787361135 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008309 -0.002392 0.002273 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.298974411845E-01 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0009 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 0.000785249 0.002165961 0.000940700 2 6 0.001141365 -0.001581379 0.004880593 3 6 -0.002365335 0.002771193 -0.013365405 4 6 -0.001313465 0.002463606 -0.011064308 5 6 -0.000675494 -0.005515627 0.004931778 6 6 -0.006337580 0.002744450 -0.002338141 7 1 -0.004750615 0.001773461 -0.004585141 8 1 0.001006117 0.000787953 0.000520258 9 1 -0.000432333 -0.001212539 -0.000143187 10 6 0.002146171 -0.012081957 -0.000558777 11 6 -0.006279230 0.013841667 -0.004938401 12 1 -0.000069907 -0.001023072 -0.000225011 13 1 -0.000242620 -0.000313413 -0.000223405 14 16 0.032626966 -0.018048349 0.052509404 15 1 0.001684522 -0.003021850 -0.002183327 16 1 0.004560970 -0.001730195 0.000992050 17 1 0.005906852 0.003957337 0.000259751 18 8 -0.017675793 0.021680615 -0.016873198 19 8 -0.009715840 -0.007657863 -0.008536233 ------------------------------------------------------------------- Cartesian Forces: Max 0.052509404 RMS 0.010641660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013293380 RMS 0.003926913 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -9.52D-03 DEPred=-1.20D-02 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 2.0182D+00 1.9444D+00 Trust test= 7.93D-01 RLast= 6.48D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00950 0.01600 0.01629 0.01840 0.01871 Eigenvalues --- 0.02001 0.02066 0.02132 0.02349 0.02497 Eigenvalues --- 0.03171 0.04903 0.05799 0.06266 0.06824 Eigenvalues --- 0.08277 0.08729 0.09303 0.09675 0.10349 Eigenvalues --- 0.15860 0.15997 0.16003 0.16018 0.16275 Eigenvalues --- 0.20786 0.22005 0.22530 0.24257 0.27909 Eigenvalues --- 0.32587 0.34700 0.34789 0.34882 0.35072 Eigenvalues --- 0.35241 0.35426 0.35661 0.36024 0.36502 Eigenvalues --- 0.37243 0.40101 0.41550 0.46710 0.48678 Eigenvalues --- 0.51812 0.53138 0.57351 0.87862 1.07886 Eigenvalues --- 5.27697 RFO step: Lambda=-9.38427537D-03 EMin= 9.50111980D-03 Quartic linear search produced a step of -0.01456. Iteration 1 RMS(Cart)= 0.04754662 RMS(Int)= 0.00473499 Iteration 2 RMS(Cart)= 0.00391483 RMS(Int)= 0.00074045 Iteration 3 RMS(Cart)= 0.00004656 RMS(Int)= 0.00073829 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00073829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64866 -0.00341 -0.00060 0.00407 0.00346 2.65213 R2 2.64764 -0.00017 0.00025 -0.00541 -0.00527 2.64237 R3 2.06106 -0.00089 -0.00005 -0.00166 -0.00171 2.05935 R4 2.64700 -0.00438 0.00005 -0.01289 -0.01275 2.63425 R5 2.05874 -0.00107 -0.00005 -0.00272 -0.00277 2.05597 R6 2.68545 0.00303 0.00022 -0.00670 -0.00511 2.68034 R7 2.78752 0.00129 -0.00036 0.01793 0.01824 2.80576 R8 2.63099 0.00643 0.00040 0.01715 0.01757 2.64856 R9 2.75734 0.01120 0.00084 0.01005 0.01121 2.76855 R10 2.62928 0.00701 0.00000 0.01441 0.01431 2.64359 R11 2.05597 0.00096 0.00002 0.00385 0.00387 2.05984 R12 2.05829 0.00045 0.00001 0.00202 0.00203 2.06032 R13 2.05884 0.00291 0.00003 0.01618 0.01620 2.07505 R14 3.58472 -0.01099 0.00054 -0.09435 -0.09481 3.48991 R15 2.09122 0.00072 0.00000 0.01433 0.01433 2.10556 R16 3.66519 -0.00934 0.00064 -0.01308 -0.01316 3.65202 R17 2.05716 0.00389 0.00009 0.00836 0.00845 2.06561 R18 2.07579 0.00137 0.00007 -0.00092 -0.00085 2.07494 R19 2.74135 0.01329 0.00071 0.00570 0.00640 2.74776 R20 2.79408 -0.00292 0.00005 0.00740 0.00745 2.80154 A1 2.10500 0.00080 0.00002 -0.00017 -0.00003 2.10496 A2 2.09666 -0.00148 0.00006 -0.00502 -0.00504 2.09162 A3 2.08142 0.00069 -0.00008 0.00532 0.00516 2.08658 A4 2.07755 0.00247 0.00013 0.00740 0.00781 2.08537 A5 2.11189 -0.00199 -0.00003 -0.00992 -0.01015 2.10174 A6 2.09372 -0.00048 -0.00010 0.00243 0.00213 2.09585 A7 2.09242 0.00150 0.00009 0.00197 0.00158 2.09399 A8 2.22612 -0.00317 -0.00036 0.00644 0.00507 2.23119 A9 1.94886 0.00180 0.00024 0.00304 0.00269 1.95155 A10 2.10047 -0.00240 -0.00029 -0.00347 -0.00385 2.09662 A11 1.96895 -0.00224 0.00071 0.00324 0.00329 1.97224 A12 2.19105 0.00496 -0.00050 0.01183 0.01061 2.20165 A13 2.08510 -0.00172 0.00003 -0.00050 -0.00033 2.08477 A14 2.09218 0.00129 -0.00016 0.00444 0.00418 2.09636 A15 2.10582 0.00043 0.00013 -0.00408 -0.00405 2.10177 A16 2.10448 -0.00064 0.00000 -0.00508 -0.00505 2.09944 A17 2.08597 0.00033 -0.00011 0.00492 0.00479 2.09076 A18 2.09262 0.00031 0.00011 0.00025 0.00033 2.09295 A19 2.10850 -0.00586 0.00019 -0.03404 -0.03349 2.07501 A20 1.80400 -0.00075 -0.00050 0.02485 0.02282 1.82682 A21 1.87578 0.00663 0.00109 -0.00652 -0.00554 1.87023 A22 1.92728 0.00533 0.00073 0.01295 0.01465 1.94193 A23 1.84202 -0.00032 0.00050 -0.00947 -0.00965 1.83238 A24 1.89973 -0.00537 -0.00250 0.01671 0.01431 1.91404 A25 1.79624 -0.00280 -0.00104 0.00908 0.00614 1.80238 A26 2.04868 0.00057 0.00017 -0.01533 -0.01418 2.03450 A27 1.95234 0.00309 0.00144 0.01100 0.01269 1.96503 A28 1.94611 0.00216 0.00158 -0.00727 -0.00537 1.94074 A29 1.84763 -0.00211 -0.00281 -0.00077 -0.00297 1.84467 A30 1.86393 -0.00112 0.00023 0.00428 0.00424 1.86817 A31 1.44135 0.00735 0.00076 0.03319 0.03452 1.47587 A32 1.61170 -0.00204 -0.00083 -0.01634 -0.01703 1.59467 A33 2.77794 0.00807 -0.00060 0.07042 0.06905 2.84699 A34 2.93867 0.01259 -0.00017 0.04962 0.04889 2.98755 A35 1.47100 -0.00171 -0.00040 -0.00092 -0.00064 1.47036 A36 1.70057 0.00156 0.00021 0.01336 0.00806 1.70863 D1 -0.03711 -0.00003 -0.00018 0.00253 0.00236 -0.03475 D2 3.11135 0.00051 0.00000 0.01851 0.01850 3.12985 D3 3.12053 -0.00024 -0.00014 -0.00664 -0.00676 3.11377 D4 -0.01420 0.00029 0.00004 0.00933 0.00938 -0.00482 D5 -0.00152 -0.00017 -0.00002 0.00029 0.00023 -0.00129 D6 -3.12776 -0.00014 0.00002 -0.00608 -0.00607 -3.13382 D7 3.12417 0.00003 -0.00006 0.00930 0.00923 3.13339 D8 -0.00207 0.00005 -0.00002 0.00292 0.00293 0.00086 D9 0.03550 0.00037 0.00022 -0.00401 -0.00373 0.03177 D10 2.97041 0.00141 0.00006 0.07040 0.07063 3.04104 D11 -3.11288 -0.00017 0.00005 -0.01986 -0.01987 -3.13275 D12 -0.17797 0.00087 -0.00011 0.05454 0.05449 -0.12348 D13 0.00430 -0.00054 -0.00006 0.00267 0.00248 0.00678 D14 2.93074 0.00161 -0.00045 0.05834 0.05746 2.98820 D15 -2.96133 -0.00086 0.00014 -0.06110 -0.06102 -3.02234 D16 -0.03488 0.00129 -0.00025 -0.00542 -0.00604 -0.04093 D17 -0.15443 -0.00245 0.00080 -0.08704 -0.08689 -0.24133 D18 -2.31872 -0.00496 0.00012 -0.10296 -0.10309 -2.42181 D19 1.95707 -0.00128 0.00276 -0.13049 -0.12755 1.82951 D20 2.79453 -0.00146 0.00065 -0.01784 -0.01768 2.77685 D21 0.63025 -0.00397 -0.00003 -0.03376 -0.03388 0.59636 D22 -1.37715 -0.00029 0.00261 -0.06128 -0.05834 -1.43549 D23 -0.04294 0.00050 -0.00014 0.00038 0.00033 -0.04262 D24 3.11283 0.00047 0.00000 0.01152 0.01158 3.12441 D25 -2.94027 -0.00083 0.00013 -0.06135 -0.06111 -3.00139 D26 0.21550 -0.00086 0.00027 -0.05021 -0.04986 0.16564 D27 -0.56102 0.00254 0.00042 0.05861 0.05850 -0.50251 D28 -2.70500 0.00157 -0.00090 0.07029 0.06923 -2.63576 D29 1.41492 -0.00010 -0.00289 0.06722 0.06386 1.47878 D30 2.35218 0.00367 0.00005 0.11540 0.11523 2.46741 D31 0.20820 0.00270 -0.00127 0.12708 0.12596 0.33416 D32 -1.95507 0.00103 -0.00326 0.12401 0.12058 -1.83448 D33 0.04169 -0.00012 0.00018 -0.00197 -0.00177 0.03992 D34 -3.11531 -0.00014 0.00013 0.00447 0.00457 -3.11074 D35 -3.11419 -0.00008 0.00004 -0.01312 -0.01299 -3.12718 D36 0.01199 -0.00010 -0.00001 -0.00669 -0.00665 0.00534 D37 -0.77280 0.00128 -0.00005 0.04989 0.04928 -0.72351 D38 2.55211 -0.01027 0.00010 0.00232 0.00291 2.55502 D39 -1.66909 0.00025 -0.00221 0.09780 0.09652 -1.57258 D40 -3.05141 0.00570 -0.00039 0.06670 0.06553 -2.98588 D41 0.27350 -0.00585 -0.00025 0.01912 0.01916 0.29265 D42 2.33548 0.00467 -0.00255 0.11460 0.11276 2.44824 D43 1.21738 0.00622 0.00007 0.06131 0.06045 1.27783 D44 -1.74090 -0.00533 0.00022 0.01373 0.01408 -1.72682 D45 0.32108 0.00519 -0.00208 0.10921 0.10768 0.42876 D46 0.75354 -0.00167 -0.00042 -0.05516 -0.05519 0.69836 D47 1.88200 -0.00381 -0.00046 -0.08637 -0.08741 1.79459 D48 -2.67100 0.00420 -0.00140 0.00975 0.00691 -2.66409 D49 2.96472 -0.00158 -0.00002 -0.07208 -0.07152 2.89320 D50 -2.19001 -0.00371 -0.00006 -0.10330 -0.10374 -2.29375 D51 -0.45982 0.00430 -0.00100 -0.00718 -0.00942 -0.46925 D52 -1.29784 -0.00303 -0.00075 -0.07112 -0.07088 -1.36873 D53 -0.16939 -0.00516 -0.00080 -0.10234 -0.10310 -0.27249 D54 1.56080 0.00285 -0.00173 -0.00622 -0.00879 1.55201 Item Value Threshold Converged? Maximum Force 0.013293 0.000450 NO RMS Force 0.003927 0.000300 NO Maximum Displacement 0.196900 0.001800 NO RMS Displacement 0.050844 0.001200 NO Predicted change in Energy=-5.581419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.366701 0.549615 -0.260096 2 6 0 -2.449417 1.533603 0.139922 3 6 0 -1.237630 1.149840 0.712190 4 6 0 -0.923622 -0.226390 0.850676 5 6 0 -1.826056 -1.202087 0.405714 6 6 0 -3.057753 -0.807652 -0.127522 7 1 0 -0.063842 3.049240 0.715748 8 1 0 -4.326610 0.843430 -0.684151 9 1 0 -2.688485 2.588781 0.025327 10 6 0 -0.093791 2.017557 1.090561 11 6 0 0.458756 -0.458074 1.276987 12 1 0 -1.577542 -2.259413 0.497626 13 1 0 -3.777282 -1.560936 -0.449292 14 16 0 1.403760 1.071454 0.568238 15 1 0 0.920550 -1.393712 0.951194 16 1 0 0.578908 -0.402447 2.366984 17 1 0 -0.107856 2.114507 2.200458 18 8 0 2.110135 2.300491 0.244567 19 8 0 2.570038 0.156349 0.553745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403444 0.000000 3 C 2.416310 1.393984 0.000000 4 C 2.793677 2.435323 1.418376 0.000000 5 C 2.425974 2.818373 2.443713 1.401557 0.000000 6 C 1.398285 2.433738 2.801739 2.418523 1.398928 7 H 4.255499 2.884388 2.232825 3.389274 4.612515 8 H 1.089760 2.163167 3.403742 3.883367 3.409504 9 H 2.167865 1.087973 2.155762 3.423614 3.906297 10 C 3.832892 2.585904 1.484744 2.404467 3.719659 11 C 4.244076 3.703669 2.404601 1.465055 2.555981 12 H 3.415534 3.908337 3.432869 2.164587 1.090021 13 H 2.158425 3.418563 3.891938 3.407976 2.160345 14 S 4.869881 3.904357 2.646470 2.679716 3.953114 15 H 4.860479 4.536960 3.344326 2.184883 2.806797 16 H 4.834852 4.228339 2.906501 2.141911 3.204661 17 H 4.373018 3.172723 2.102835 2.822621 4.144046 18 O 5.772000 4.624779 3.570742 3.994519 5.271396 19 O 6.005153 5.221399 3.938333 3.527084 4.603576 6 7 8 9 10 6 C 0.000000 7 H 4.954819 0.000000 8 H 2.155437 4.999651 0.000000 9 H 3.419866 2.752718 2.496611 0.000000 10 C 4.272073 1.098067 4.737609 2.862421 0.000000 11 C 3.802721 3.590173 5.332889 4.555777 2.543385 12 H 2.165513 5.524551 4.310640 4.996224 4.565694 13 H 1.090272 6.033297 2.477478 4.316352 5.361424 14 S 4.890831 2.467235 5.870061 4.398125 1.846779 15 H 4.163411 4.556784 5.933957 5.453678 3.561610 16 H 4.428550 3.879929 5.909801 5.010654 2.817481 17 H 4.760295 1.755001 5.266356 3.408193 1.114212 18 O 6.042026 2.347086 6.664626 4.812269 2.377614 19 O 5.750258 3.915659 7.040471 5.817905 3.293669 11 12 13 14 15 11 C 0.000000 12 H 2.828204 0.000000 13 H 4.705355 2.494671 0.000000 14 S 1.932566 4.470774 5.899834 0.000000 15 H 1.093075 2.682466 4.904992 2.541100 0.000000 16 H 1.098009 3.404864 5.315063 2.467438 1.761756 17 H 2.791419 4.918414 5.830502 2.457048 3.863403 18 O 3.376777 5.869900 7.074867 1.454050 3.944815 19 O 2.314758 4.800154 6.651588 1.482509 2.298144 16 17 18 19 16 H 0.000000 17 H 2.614275 0.000000 18 O 3.762337 2.963036 0.000000 19 O 2.750397 3.703669 2.214598 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 3.064542 -0.719893 -0.356148 2 6 0 1.895001 -1.417396 -0.016559 3 6 0 0.755782 -0.705963 0.356584 4 6 0 0.773292 0.712302 0.353516 5 6 0 1.931701 1.400696 -0.031924 6 6 0 3.082979 0.678253 -0.363031 7 1 0 -0.838351 -2.269209 0.334011 8 1 0 3.966073 -1.270642 -0.623532 9 1 0 1.880924 -2.505260 -0.022752 10 6 0 -0.601027 -1.240413 0.635683 11 6 0 -0.550442 1.301619 0.569896 12 1 0 1.939826 2.490544 -0.049585 13 1 0 3.996773 1.206614 -0.635994 14 16 0 -1.751774 -0.029286 -0.151428 15 1 0 -0.729140 2.281188 0.118981 16 1 0 -0.805571 1.386128 1.634505 17 1 0 -0.739305 -1.225129 1.741176 18 8 0 -2.694473 -1.086182 -0.480894 19 8 0 -2.649754 1.126072 -0.389364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4380892 0.6895779 0.5719701 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 339.6169221130 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003081 0.000260 0.001998 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.228393138212E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0007 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 0.001315852 0.002110524 0.000834743 2 6 -0.002359682 0.000515201 0.003233163 3 6 0.002132341 0.002461017 -0.007554608 4 6 -0.005766563 -0.006791307 -0.011022624 5 6 0.001799580 0.001824477 0.005888575 6 6 0.000279564 0.000717195 0.000244396 7 1 -0.003595358 -0.000284001 -0.003299687 8 1 0.000619538 0.000592297 0.000048777 9 1 -0.000264072 0.000096271 -0.000684935 10 6 -0.009817417 -0.009891976 0.004703155 11 6 -0.007469454 0.016493340 -0.006184642 12 1 0.000132049 0.000999927 -0.000402805 13 1 0.000592694 0.000176682 0.000059825 14 16 0.037258534 -0.024265137 0.037256454 15 1 0.001099719 -0.001392280 -0.001036841 16 1 0.002607902 -0.002730785 0.000588169 17 1 0.004611424 0.003703696 -0.002397838 18 8 -0.011871504 0.017318152 -0.014017352 19 8 -0.011305145 -0.001653293 -0.006255926 ------------------------------------------------------------------- Cartesian Forces: Max 0.037258534 RMS 0.009527795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011991279 RMS 0.002719685 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -7.06D-03 DEPred=-5.58D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 3.2701D+00 1.4318D+00 Trust test= 1.26D+00 RLast= 4.77D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00921 0.01406 0.01622 0.01760 0.01864 Eigenvalues --- 0.02009 0.02062 0.02123 0.02321 0.02450 Eigenvalues --- 0.02982 0.04820 0.05599 0.06243 0.06551 Eigenvalues --- 0.07480 0.08340 0.08757 0.09547 0.10095 Eigenvalues --- 0.15823 0.15958 0.16004 0.16019 0.16540 Eigenvalues --- 0.21540 0.22016 0.22692 0.24209 0.27012 Eigenvalues --- 0.29896 0.34681 0.34779 0.34862 0.35073 Eigenvalues --- 0.35230 0.35425 0.35652 0.35869 0.37026 Eigenvalues --- 0.38447 0.39408 0.40308 0.42610 0.48162 Eigenvalues --- 0.52459 0.53656 0.57078 0.84335 1.06472 Eigenvalues --- 4.83799 RFO step: Lambda=-4.31974344D-03 EMin= 9.21180136D-03 Quartic linear search produced a step of 0.96922. Iteration 1 RMS(Cart)= 0.04882608 RMS(Int)= 0.01153086 Iteration 2 RMS(Cart)= 0.00935061 RMS(Int)= 0.00252748 Iteration 3 RMS(Cart)= 0.00036186 RMS(Int)= 0.00246780 Iteration 4 RMS(Cart)= 0.00000460 RMS(Int)= 0.00246779 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00246779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65213 -0.00383 0.00335 -0.00215 0.00096 2.65308 R2 2.64237 0.00086 -0.00510 0.00299 -0.00267 2.63970 R3 2.05935 -0.00041 -0.00166 -0.00035 -0.00200 2.05734 R4 2.63425 -0.00119 -0.01236 0.00464 -0.00739 2.62685 R5 2.05597 0.00022 -0.00269 0.00385 0.00116 2.05713 R6 2.68034 0.00223 -0.00495 0.00482 0.00480 2.68514 R7 2.80576 -0.00333 0.01768 -0.00938 0.01042 2.81618 R8 2.64856 -0.00580 0.01703 -0.04334 -0.02606 2.62250 R9 2.76855 0.00616 0.01086 0.00081 0.01284 2.78139 R10 2.64359 0.00066 0.01387 -0.00619 0.00736 2.65095 R11 2.05984 -0.00097 0.00375 -0.00698 -0.00323 2.05661 R12 2.06032 -0.00053 0.00197 -0.00379 -0.00182 2.05849 R13 2.07505 0.00076 0.01570 0.00336 0.01907 2.09411 R14 3.48991 0.00039 -0.09189 0.01335 -0.08153 3.40837 R15 2.10556 -0.00212 0.01389 -0.01179 0.00211 2.10766 R16 3.65202 -0.00894 -0.01276 -0.06901 -0.08479 3.56723 R17 2.06561 0.00197 0.00819 0.00382 0.01201 2.07762 R18 2.07494 0.00073 -0.00082 0.00253 0.00171 2.07664 R19 2.74776 0.01199 0.00621 0.02479 0.03100 2.77875 R20 2.80154 -0.00781 0.00722 -0.01181 -0.00458 2.79695 A1 2.10496 -0.00019 -0.00003 -0.00247 -0.00241 2.10255 A2 2.09162 -0.00066 -0.00489 -0.00389 -0.00885 2.08277 A3 2.08658 0.00085 0.00500 0.00634 0.01127 2.09786 A4 2.08537 -0.00148 0.00757 -0.01988 -0.01139 2.07398 A5 2.10174 0.00023 -0.00984 0.00681 -0.00363 2.09811 A6 2.09585 0.00125 0.00206 0.01378 0.01524 2.11109 A7 2.09399 0.00195 0.00153 0.01349 0.01367 2.10767 A8 2.23119 -0.00255 0.00492 -0.00297 -0.00220 2.22899 A9 1.95155 0.00066 0.00261 -0.00739 -0.00531 1.94624 A10 2.09662 -0.00066 -0.00373 0.00266 -0.00222 2.09440 A11 1.97224 -0.00182 0.00319 -0.01375 -0.01218 1.96006 A12 2.20165 0.00268 0.01028 0.01856 0.02527 2.22692 A13 2.08477 -0.00082 -0.00032 -0.00481 -0.00436 2.08040 A14 2.09636 0.00022 0.00405 0.00105 0.00460 2.10096 A15 2.10177 0.00062 -0.00392 0.00448 0.00004 2.10182 A16 2.09944 0.00124 -0.00489 0.01271 0.00785 2.10729 A17 2.09076 -0.00035 0.00464 -0.00197 0.00264 2.09340 A18 2.09295 -0.00089 0.00032 -0.01074 -0.01046 2.08249 A19 2.07501 -0.00466 -0.03246 -0.03164 -0.06226 2.01274 A20 1.82682 0.00002 0.02212 0.00595 0.02246 1.84928 A21 1.87023 0.00514 -0.00537 0.03214 0.02698 1.89721 A22 1.94193 0.00352 0.01420 0.01137 0.02756 1.96949 A23 1.83238 -0.00038 -0.00935 -0.01031 -0.02105 1.81133 A24 1.91404 -0.00379 0.01387 -0.00581 0.00913 1.92317 A25 1.80238 0.00013 0.00595 0.02185 0.02314 1.82552 A26 2.03450 0.00021 -0.01374 -0.01213 -0.02304 2.01147 A27 1.96503 0.00099 0.01230 0.00403 0.01469 1.97972 A28 1.94074 -0.00022 -0.00520 -0.01874 -0.02292 1.91783 A29 1.84467 -0.00010 -0.00288 0.03580 0.03385 1.87851 A30 1.86817 -0.00099 0.00411 -0.02451 -0.02064 1.84753 A31 1.47587 0.00237 0.03345 -0.00547 0.03132 1.50718 A32 1.59467 0.00132 -0.01650 -0.00265 -0.02115 1.57352 A33 2.84699 0.00399 0.06693 0.05042 0.11519 2.96218 A34 2.98755 0.00833 0.04738 -0.00963 0.03527 3.02283 A35 1.47036 0.00042 -0.00062 0.02815 0.03277 1.50313 A36 1.70863 -0.00170 0.00781 -0.01454 -0.02292 1.68571 D1 -0.03475 0.00031 0.00228 0.02425 0.02669 -0.00806 D2 3.12985 0.00017 0.01793 -0.01098 0.00682 3.13667 D3 3.11377 0.00023 -0.00655 0.02767 0.02130 3.13507 D4 -0.00482 0.00009 0.00909 -0.00756 0.00142 -0.00340 D5 -0.00129 -0.00014 0.00022 -0.00168 -0.00131 -0.00260 D6 -3.13382 -0.00006 -0.00588 -0.00081 -0.00694 -3.14076 D7 3.13339 -0.00006 0.00894 -0.00513 0.00405 3.13745 D8 0.00086 0.00002 0.00284 -0.00426 -0.00158 -0.00071 D9 0.03177 0.00013 -0.00361 -0.01733 -0.02172 0.01005 D10 3.04104 0.00076 0.06846 0.01422 0.08241 3.12345 D11 -3.13275 0.00026 -0.01925 0.01768 -0.00195 -3.13470 D12 -0.12348 0.00089 0.05281 0.04923 0.10218 -0.02130 D13 0.00678 -0.00064 0.00241 -0.01117 -0.00819 -0.00141 D14 2.98820 0.00083 0.05569 0.03732 0.09219 3.08039 D15 -3.02234 -0.00092 -0.05914 -0.03802 -0.09669 -3.11903 D16 -0.04093 0.00055 -0.00586 0.01047 0.00370 -0.03723 D17 -0.24133 -0.00172 -0.08422 -0.04810 -0.13299 -0.37432 D18 -2.42181 -0.00318 -0.09992 -0.04616 -0.14445 -2.56626 D19 1.82951 -0.00117 -0.12363 -0.05670 -0.17921 1.65030 D20 2.77685 -0.00103 -0.01714 -0.01736 -0.03562 2.74123 D21 0.59636 -0.00249 -0.03284 -0.01542 -0.04708 0.54929 D22 -1.43549 -0.00047 -0.05655 -0.02596 -0.08184 -1.51733 D23 -0.04262 0.00081 0.00032 0.03318 0.03336 -0.00926 D24 3.12441 0.00031 0.01122 0.00067 0.01210 3.13651 D25 -3.00139 -0.00038 -0.05923 -0.01873 -0.07963 -3.08102 D26 0.16564 -0.00088 -0.04833 -0.05124 -0.10089 0.06475 D27 -0.50251 -0.00001 0.05670 -0.01580 0.03959 -0.46292 D28 -2.63576 0.00005 0.06710 -0.00103 0.06528 -2.57048 D29 1.47878 0.00038 0.06190 0.03995 0.10028 1.57906 D30 2.46741 0.00117 0.11168 0.03416 0.14591 2.61331 D31 0.33416 0.00123 0.12208 0.04892 0.17159 0.50575 D32 -1.83448 0.00156 0.11687 0.08991 0.20659 -1.62789 D33 0.03992 -0.00036 -0.00172 -0.02654 -0.02863 0.01129 D34 -3.11074 -0.00043 0.00443 -0.02736 -0.02297 -3.13371 D35 -3.12718 0.00014 -0.01259 0.00602 -0.00729 -3.13447 D36 0.00534 0.00006 -0.00645 0.00520 -0.00163 0.00371 D37 -0.72351 0.00039 0.04777 0.00198 0.04748 -0.67603 D38 2.55502 -0.00711 0.00282 0.00864 0.01258 2.56760 D39 -1.57258 -0.00004 0.09354 0.05005 0.14533 -1.42724 D40 -2.98588 0.00392 0.06351 0.03005 0.09163 -2.89426 D41 0.29265 -0.00358 0.01857 0.03671 0.05672 0.34938 D42 2.44824 0.00349 0.10929 0.07812 0.18948 2.63772 D43 1.27783 0.00462 0.05859 0.03950 0.09545 1.37328 D44 -1.72682 -0.00288 0.01364 0.04616 0.06055 -1.66627 D45 0.42876 0.00418 0.10437 0.08758 0.19331 0.62207 D46 0.69836 -0.00092 -0.05349 0.00574 -0.04522 0.65313 D47 1.79459 -0.00244 -0.08472 -0.02079 -0.10677 1.68782 D48 -2.66409 0.00195 0.00669 0.05319 0.05325 -2.61084 D49 2.89320 -0.00071 -0.06932 -0.00552 -0.07141 2.82179 D50 -2.29375 -0.00223 -0.10055 -0.03205 -0.13296 -2.42671 D51 -0.46925 0.00217 -0.00913 0.04193 0.02706 -0.44218 D52 -1.36873 -0.00204 -0.06870 -0.02359 -0.08865 -1.45737 D53 -0.27249 -0.00357 -0.09993 -0.05013 -0.15019 -0.42269 D54 1.55201 0.00083 -0.00852 0.02385 0.00983 1.56184 Item Value Threshold Converged? Maximum Force 0.011991 0.000450 NO RMS Force 0.002720 0.000300 NO Maximum Displacement 0.265315 0.001800 NO RMS Displacement 0.057633 0.001200 NO Predicted change in Energy=-2.755333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.382006 0.553905 -0.235793 2 6 0 -2.446229 1.536372 0.124980 3 6 0 -1.216055 1.135831 0.633445 4 6 0 -0.902483 -0.242743 0.775596 5 6 0 -1.829866 -1.206934 0.406559 6 6 0 -3.075950 -0.801669 -0.094388 7 1 0 -0.073536 3.021584 0.623046 8 1 0 -4.350379 0.858531 -0.629144 9 1 0 -2.687367 2.591533 0.008756 10 6 0 -0.078647 2.001306 1.055500 11 6 0 0.473637 -0.456330 1.252054 12 1 0 -1.594324 -2.264558 0.508407 13 1 0 -3.808131 -1.556810 -0.377700 14 16 0 1.419463 1.071910 0.674737 15 1 0 0.964837 -1.364714 0.874817 16 1 0 0.554515 -0.503901 2.346953 17 1 0 -0.152766 2.178756 2.154124 18 8 0 2.129114 2.326764 0.384966 19 8 0 2.601733 0.185324 0.591959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403951 0.000000 3 C 2.405319 1.390071 0.000000 4 C 2.793848 2.443707 1.420915 0.000000 5 C 2.433579 2.825760 2.432445 1.387765 0.000000 6 C 1.396870 2.431277 2.782599 2.406913 1.402823 7 H 4.215806 2.843167 2.204887 3.371389 4.583877 8 H 1.088700 2.157303 3.390429 3.882535 3.419329 9 H 2.166623 1.088586 2.161959 3.436128 3.914321 10 C 3.830742 2.586015 1.490259 2.406825 3.712236 11 C 4.254438 3.710360 2.402647 1.471848 2.566007 12 H 3.419557 3.914055 3.423648 2.153548 1.088311 13 H 2.157970 3.416905 3.871897 3.391114 2.156620 14 S 4.914417 3.932115 2.636616 2.670191 3.977837 15 H 4.879508 4.540256 3.326751 2.180722 2.838049 16 H 4.825529 4.254920 2.959687 2.158752 3.153515 17 H 4.333571 3.128906 2.128553 2.885494 4.162877 18 O 5.822441 4.650385 3.559525 3.993187 5.306695 19 O 6.051955 5.246458 3.934550 3.535038 4.648852 6 7 8 9 10 6 C 0.000000 7 H 4.913906 0.000000 8 H 2.160184 4.953601 0.000000 9 H 3.416936 2.719267 2.485119 0.000000 10 C 4.261776 1.108157 4.731981 2.872188 0.000000 11 C 3.812051 3.576442 5.342180 4.563683 2.526584 12 H 2.167631 5.501749 4.317817 5.002600 4.560063 13 H 1.089308 5.992528 2.488197 4.314418 5.350075 14 S 4.930577 2.456206 5.919181 4.429316 1.803633 15 H 4.193368 4.514557 5.954514 5.453489 3.528682 16 H 4.385099 3.974336 5.896724 5.055559 2.888738 17 H 4.741703 1.749524 5.206681 3.346221 1.115327 18 O 6.091762 2.321880 6.720711 4.838402 2.330183 19 O 5.803560 3.899026 7.090568 5.839910 3.270642 11 12 13 14 15 11 C 0.000000 12 H 2.845902 0.000000 13 H 4.711761 2.487376 0.000000 14 S 1.887697 4.499176 5.945211 0.000000 15 H 1.099430 2.737385 4.938312 2.486735 0.000000 16 H 1.098912 3.331317 5.250242 2.455121 1.754010 17 H 2.854784 4.952728 5.807433 2.426025 3.929612 18 O 3.352322 5.912653 7.135453 1.470453 3.901603 19 O 2.318672 4.859608 6.712796 1.480084 2.272016 16 17 18 19 16 H 0.000000 17 H 2.781021 0.000000 18 O 3.787006 2.891159 0.000000 19 O 2.783188 3.741843 2.202721 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 3.092374 -0.723795 -0.310224 2 6 0 1.906320 -1.421438 -0.031571 3 6 0 0.756121 -0.697918 0.261449 4 6 0 0.773185 0.722881 0.267772 5 6 0 1.947777 1.403991 -0.019131 6 6 0 3.111137 0.672925 -0.302062 7 1 0 -0.801233 -2.257538 0.200147 8 1 0 3.999505 -1.282339 -0.534747 9 1 0 1.895307 -2.509902 -0.043566 10 6 0 -0.603054 -1.229438 0.563115 11 6 0 -0.558800 1.296378 0.519276 12 1 0 1.966631 2.492137 -0.020645 13 1 0 4.035961 1.205550 -0.520249 14 16 0 -1.766354 -0.018225 -0.094753 15 1 0 -0.760045 2.253087 0.016328 16 1 0 -0.766716 1.467686 1.584655 17 1 0 -0.717477 -1.311604 1.669510 18 8 0 -2.717392 -1.095345 -0.407116 19 8 0 -2.675185 1.106970 -0.408775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5121445 0.6838951 0.5645069 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 339.7566332626 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001167 -0.000269 -0.000275 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.178616240648E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0005 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 0.000676578 -0.001014412 0.000362512 2 6 0.000607120 0.000586209 0.000744102 3 6 0.003186328 0.003416122 0.000819403 4 6 -0.000795100 0.002414294 -0.001005806 5 6 -0.001377120 -0.003124823 0.000073957 6 6 -0.001483932 0.001026982 -0.000485499 7 1 0.000047692 -0.001933141 -0.001520019 8 1 -0.000241318 -0.000367423 -0.000110835 9 1 0.000373385 -0.000218871 0.000229790 10 6 -0.022722018 -0.002482081 0.003406437 11 6 -0.005896580 0.010256930 -0.005467881 12 1 -0.000281099 -0.000358574 -0.000091303 13 1 -0.000268020 0.000065230 -0.000092423 14 16 0.048511386 -0.009662030 0.015198785 15 1 0.000198471 -0.002058690 -0.000097609 16 1 0.000141106 -0.002317109 0.000284761 17 1 0.002268003 0.002248718 -0.002984685 18 8 -0.012492338 0.010624258 -0.006284421 19 8 -0.010452544 -0.007101589 -0.002979265 ------------------------------------------------------------------- Cartesian Forces: Max 0.048511386 RMS 0.008316442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012185871 RMS 0.001745813 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -4.98D-03 DEPred=-2.76D-03 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-01 DXNew= 3.2701D+00 2.0857D+00 Trust test= 1.81D+00 RLast= 6.95D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00741 0.01368 0.01619 0.01752 0.01855 Eigenvalues --- 0.02008 0.02055 0.02104 0.02282 0.02398 Eigenvalues --- 0.02892 0.04548 0.04934 0.05989 0.06316 Eigenvalues --- 0.07620 0.08071 0.09098 0.09490 0.10472 Eigenvalues --- 0.15845 0.15999 0.16011 0.16050 0.16592 Eigenvalues --- 0.22001 0.22248 0.22694 0.23609 0.26415 Eigenvalues --- 0.31019 0.34432 0.34741 0.34817 0.35045 Eigenvalues --- 0.35082 0.35300 0.35455 0.35689 0.36663 Eigenvalues --- 0.37927 0.39509 0.40382 0.42522 0.48904 Eigenvalues --- 0.52771 0.53751 0.56815 0.82142 1.04426 Eigenvalues --- 4.10717 RFO step: Lambda=-1.57731817D-03 EMin= 7.40777164D-03 Quartic linear search produced a step of 0.12651. Iteration 1 RMS(Cart)= 0.02942406 RMS(Int)= 0.00171086 Iteration 2 RMS(Cart)= 0.00101577 RMS(Int)= 0.00040255 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00040248 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65308 0.00077 0.00012 0.00531 0.00541 2.65849 R2 2.63970 -0.00084 -0.00034 -0.00480 -0.00519 2.63451 R3 2.05734 0.00015 -0.00025 0.00061 0.00036 2.05770 R4 2.62685 -0.00099 -0.00094 -0.00259 -0.00351 2.62335 R5 2.05713 -0.00032 0.00015 -0.00065 -0.00050 2.05663 R6 2.68514 0.00174 0.00061 -0.00116 0.00016 2.68531 R7 2.81618 -0.00414 0.00132 -0.00546 -0.00386 2.81232 R8 2.62250 0.00394 -0.00330 0.01147 0.00820 2.63069 R9 2.78139 0.00387 0.00162 0.00808 0.00991 2.79130 R10 2.65095 0.00107 0.00093 0.00370 0.00461 2.65556 R11 2.05661 0.00028 -0.00041 0.00108 0.00067 2.05728 R12 2.05849 0.00016 -0.00023 0.00052 0.00029 2.05879 R13 2.09411 -0.00119 0.00241 -0.00048 0.00193 2.09604 R14 3.40837 0.01219 -0.01031 0.02322 0.01250 3.42087 R15 2.10766 -0.00273 0.00027 -0.00776 -0.00749 2.10017 R16 3.56723 -0.00207 -0.01073 -0.02159 -0.03282 3.53441 R17 2.07762 0.00182 0.00152 0.00581 0.00733 2.08496 R18 2.07664 0.00039 0.00022 0.00105 0.00126 2.07791 R19 2.77875 0.00428 0.00392 0.00726 0.01118 2.78993 R20 2.79695 -0.00393 -0.00058 -0.00458 -0.00516 2.79179 A1 2.10255 0.00095 -0.00030 0.00284 0.00256 2.10511 A2 2.08277 -0.00004 -0.00112 0.00143 0.00030 2.08307 A3 2.09786 -0.00092 0.00143 -0.00427 -0.00286 2.09500 A4 2.07398 0.00043 -0.00144 0.00023 -0.00112 2.07286 A5 2.09811 0.00016 -0.00046 0.00181 0.00130 2.09941 A6 2.11109 -0.00059 0.00193 -0.00207 -0.00020 2.11089 A7 2.10767 -0.00028 0.00173 -0.00039 0.00120 2.10887 A8 2.22899 -0.00097 -0.00028 0.00040 -0.00027 2.22871 A9 1.94624 0.00125 -0.00067 0.00016 -0.00065 1.94559 A10 2.09440 -0.00024 -0.00028 0.00071 0.00026 2.09465 A11 1.96006 0.00021 -0.00154 -0.00212 -0.00393 1.95612 A12 2.22692 0.00005 0.00320 0.00184 0.00466 2.23159 A13 2.08040 -0.00076 -0.00055 -0.00244 -0.00291 2.07750 A14 2.10096 0.00076 0.00058 0.00522 0.00575 2.10671 A15 2.10182 0.00000 0.00001 -0.00279 -0.00284 2.09897 A16 2.10729 -0.00010 0.00099 -0.00099 0.00002 2.10731 A17 2.09340 -0.00020 0.00033 -0.00042 -0.00010 2.09330 A18 2.08249 0.00030 -0.00132 0.00141 0.00008 2.08257 A19 2.01274 -0.00002 -0.00788 -0.00137 -0.00879 2.00395 A20 1.84928 -0.00125 0.00284 0.01530 0.01694 1.86622 A21 1.89721 0.00208 0.00341 0.00134 0.00493 1.90214 A22 1.96949 0.00037 0.00349 -0.00922 -0.00544 1.96405 A23 1.81133 -0.00030 -0.00266 -0.00363 -0.00649 1.80484 A24 1.92317 -0.00078 0.00115 -0.00301 -0.00161 1.92157 A25 1.82552 0.00006 0.00293 0.02228 0.02439 1.84991 A26 2.01147 0.00079 -0.00291 -0.00859 -0.01121 2.00026 A27 1.97972 -0.00141 0.00186 -0.01232 -0.01115 1.96858 A28 1.91783 -0.00031 -0.00290 0.00222 -0.00030 1.91752 A29 1.87851 0.00188 0.00428 0.01327 0.01765 1.89616 A30 1.84753 -0.00085 -0.00261 -0.01438 -0.01722 1.83032 A31 1.50718 -0.00048 0.00396 -0.00212 0.00209 1.50927 A32 1.57352 0.00054 -0.00268 -0.00633 -0.00942 1.56409 A33 2.96218 -0.00277 0.01457 0.01130 0.02562 2.98780 A34 3.02283 0.00050 0.00446 -0.00715 -0.00324 3.01959 A35 1.50313 -0.00174 0.00415 0.00673 0.01229 1.51542 A36 1.68571 0.00157 -0.00290 0.00249 -0.00240 1.68331 D1 -0.00806 0.00002 0.00338 -0.00167 0.00173 -0.00632 D2 3.13667 0.00030 0.00086 0.00490 0.00570 -3.14082 D3 3.13507 -0.00014 0.00269 -0.00291 -0.00017 3.13490 D4 -0.00340 0.00015 0.00018 0.00366 0.00380 0.00041 D5 -0.00260 -0.00020 -0.00017 -0.00155 -0.00165 -0.00426 D6 -3.14076 -0.00014 -0.00088 -0.00133 -0.00223 3.14019 D7 3.13745 -0.00004 0.00051 -0.00029 0.00026 3.13771 D8 -0.00071 0.00002 -0.00020 -0.00008 -0.00032 -0.00103 D9 0.01005 0.00039 -0.00275 0.00428 0.00137 0.01143 D10 3.12345 0.00051 0.01043 0.01275 0.02300 -3.13673 D11 -3.13470 0.00010 -0.00025 -0.00233 -0.00262 -3.13732 D12 -0.02130 0.00022 0.01293 0.00613 0.01901 -0.00229 D13 -0.00141 -0.00065 -0.00104 -0.00378 -0.00465 -0.00606 D14 3.08039 -0.00021 0.01166 0.00332 0.01501 3.09540 D15 -3.11903 -0.00072 -0.01223 -0.01098 -0.02304 3.14112 D16 -0.03723 -0.00028 0.00047 -0.00389 -0.00338 -0.04061 D17 -0.37432 -0.00141 -0.01682 -0.03211 -0.04894 -0.42326 D18 -2.56626 -0.00090 -0.01827 -0.03118 -0.04903 -2.61529 D19 1.65030 -0.00037 -0.02267 -0.03659 -0.05904 1.59126 D20 2.74123 -0.00132 -0.00451 -0.02430 -0.02896 2.71227 D21 0.54929 -0.00080 -0.00596 -0.02337 -0.02905 0.52024 D22 -1.51733 -0.00027 -0.01035 -0.02878 -0.03906 -1.55639 D23 -0.00926 0.00047 0.00422 0.00055 0.00469 -0.00456 D24 3.13651 0.00033 0.00153 0.00418 0.00574 -3.14094 D25 -3.08102 -0.00004 -0.01007 -0.00758 -0.01803 -3.09905 D26 0.06475 -0.00019 -0.01276 -0.00395 -0.01698 0.04777 D27 -0.46292 -0.00131 0.00501 0.02041 0.02545 -0.43747 D28 -2.57048 -0.00143 0.00826 0.00697 0.01530 -2.55519 D29 1.57906 0.00027 0.01269 0.04386 0.05618 1.63524 D30 2.61331 -0.00085 0.01846 0.02810 0.04679 2.66011 D31 0.50575 -0.00096 0.02171 0.01466 0.03664 0.54239 D32 -1.62789 0.00074 0.02614 0.05155 0.07752 -1.55037 D33 0.01129 -0.00006 -0.00362 0.00206 -0.00162 0.00967 D34 -3.13371 -0.00012 -0.00291 0.00184 -0.00105 -3.13476 D35 -3.13447 0.00008 -0.00092 -0.00156 -0.00265 -3.13712 D36 0.00371 0.00003 -0.00021 -0.00178 -0.00207 0.00164 D37 -0.67603 -0.00025 0.00601 0.03033 0.03605 -0.63998 D38 2.56760 -0.00079 0.00159 0.03361 0.03521 2.60281 D39 -1.42724 0.00137 0.01839 0.06015 0.07874 -1.34850 D40 -2.89426 0.00046 0.01159 0.02693 0.03840 -2.85586 D41 0.34938 -0.00008 0.00718 0.03021 0.03756 0.38694 D42 2.63772 0.00208 0.02397 0.05674 0.08109 2.71881 D43 1.37328 0.00111 0.01208 0.03898 0.05073 1.42402 D44 -1.66627 0.00057 0.00766 0.04226 0.04990 -1.61637 D45 0.62207 0.00273 0.02446 0.06880 0.09343 0.71550 D46 0.65313 -0.00038 -0.00572 -0.03257 -0.03776 0.61538 D47 1.68782 -0.00232 -0.01351 -0.07947 -0.09311 1.59471 D48 -2.61084 -0.00206 0.00674 -0.02092 -0.01538 -2.62622 D49 2.82179 0.00043 -0.00903 -0.02795 -0.03627 2.78552 D50 -2.42671 -0.00151 -0.01682 -0.07485 -0.09163 -2.51834 D51 -0.44218 -0.00125 0.00342 -0.01630 -0.01389 -0.45608 D52 -1.45737 0.00029 -0.01121 -0.03657 -0.04720 -1.50457 D53 -0.42269 -0.00165 -0.01900 -0.08347 -0.10255 -0.52524 D54 1.56184 -0.00139 0.00124 -0.02492 -0.02482 1.53702 Item Value Threshold Converged? Maximum Force 0.012186 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.150648 0.001800 NO RMS Displacement 0.030167 0.001200 NO Predicted change in Energy=-9.814233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.392630 0.550702 -0.222599 2 6 0 -2.448347 1.535864 0.119309 3 6 0 -1.212769 1.135461 0.609379 4 6 0 -0.897655 -0.242839 0.751651 5 6 0 -1.835768 -1.211074 0.404642 6 6 0 -3.090337 -0.802669 -0.079120 7 1 0 -0.065458 3.009837 0.574950 8 1 0 -4.367109 0.854247 -0.601982 9 1 0 -2.690224 2.590883 0.005856 10 6 0 -0.078596 2.000300 1.034230 11 6 0 0.484821 -0.449901 1.228825 12 1 0 -1.606482 -2.270125 0.509669 13 1 0 -3.830386 -1.556337 -0.346034 14 16 0 1.441640 1.071811 0.712078 15 1 0 0.976839 -1.354564 0.832846 16 1 0 0.547577 -0.550141 2.322027 17 1 0 -0.173283 2.212761 2.120979 18 8 0 2.152979 2.341638 0.464685 19 8 0 2.630749 0.198301 0.637484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406811 0.000000 3 C 2.405395 1.388216 0.000000 4 C 2.793524 2.443008 1.421002 0.000000 5 C 2.433332 2.828840 2.436446 1.392103 0.000000 6 C 1.394124 2.433160 2.784895 2.410694 1.405263 7 H 4.213491 2.838726 2.197907 3.362094 4.580294 8 H 1.088889 2.160211 3.390625 3.882401 3.418557 9 H 2.169771 1.088320 2.159946 3.435039 3.917142 10 C 3.829331 2.582343 1.488218 2.404658 3.714425 11 C 4.259398 3.711841 2.403933 1.477095 2.577556 12 H 3.418130 3.917483 3.429718 2.161222 1.088666 13 H 2.155570 3.418814 3.874340 3.395748 2.158986 14 S 4.951297 3.962160 2.657157 2.683686 4.005931 15 H 4.882240 4.538239 3.323333 2.180884 2.848633 16 H 4.817906 4.263678 2.978797 2.156203 3.129462 17 H 4.314973 3.104961 2.127449 2.903402 4.175202 18 O 5.868014 4.684095 3.578276 4.008520 5.341860 19 O 6.094673 5.277764 3.956222 3.557706 4.689385 6 7 8 9 10 6 C 0.000000 7 H 4.910490 0.000000 8 H 2.156132 4.953377 0.000000 9 H 3.418115 2.718232 2.489441 0.000000 10 C 4.262249 1.109178 4.730959 2.868264 0.000000 11 C 3.823208 3.563727 5.347325 4.563215 2.521665 12 H 2.168392 5.500638 4.314920 5.005769 4.565756 13 H 1.089463 5.989394 2.482841 4.315464 5.350768 14 S 4.967745 2.458880 5.959501 4.458545 1.810246 15 H 4.204544 4.494540 5.957799 5.449570 3.522728 16 H 4.366200 4.012672 5.888657 5.070901 2.924938 17 H 4.737347 1.742746 5.181530 3.309337 1.111363 18 O 6.137976 2.319506 6.772124 4.871269 2.328265 19 O 5.852033 3.895918 7.136986 5.868233 3.277981 11 12 13 14 15 11 C 0.000000 12 H 2.864254 0.000000 13 H 4.724975 2.487462 0.000000 14 S 1.870331 4.527754 5.985066 0.000000 15 H 1.103312 2.759754 4.953775 2.473443 0.000000 16 H 1.099580 3.298933 5.224705 2.453979 1.746145 17 H 2.884234 4.974600 5.802297 2.427909 3.963316 18 O 3.340561 5.950120 7.186941 1.476369 3.896249 19 O 2.318375 4.905466 6.767003 1.477351 2.277054 16 17 18 19 16 H 0.000000 17 H 2.862461 0.000000 18 O 3.793338 2.858568 0.000000 19 O 2.781629 3.757845 2.202729 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 3.113062 -0.719908 -0.288959 2 6 0 1.919387 -1.421606 -0.040207 3 6 0 0.764113 -0.700379 0.228712 4 6 0 0.778670 0.720506 0.239809 5 6 0 1.962982 1.406776 -0.013939 6 6 0 3.133679 0.673975 -0.273232 7 1 0 -0.790372 -2.250862 0.126847 8 1 0 4.026227 -1.276204 -0.494736 9 1 0 1.909510 -2.509805 -0.053086 10 6 0 -0.593797 -1.233615 0.522880 11 6 0 -0.563093 1.287572 0.484589 12 1 0 1.987079 2.495157 -0.007659 13 1 0 4.064541 1.206175 -0.466077 14 16 0 -1.782960 -0.011139 -0.084107 15 1 0 -0.760782 2.240671 -0.034850 16 1 0 -0.747618 1.501777 1.547201 17 1 0 -0.702610 -1.359360 1.621732 18 8 0 -2.742285 -1.097909 -0.363911 19 8 0 -2.701295 1.104253 -0.392536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5476286 0.6759559 0.5573205 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 339.3623106120 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000659 -0.000426 -0.000213 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.164681296803E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0005 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 0.001167596 0.001974537 0.000347011 2 6 -0.001638522 -0.000720508 -0.000141252 3 6 0.004343224 0.001307668 0.001776902 4 6 -0.001660562 -0.000385314 -0.001258703 5 6 0.001113262 0.000683178 0.000656785 6 6 0.000896665 -0.000841057 0.000307973 7 1 0.000515667 -0.002010132 -0.001318502 8 1 -0.000122211 0.000030158 -0.000075485 9 1 0.000133718 -0.000273151 0.000025209 10 6 -0.020153653 -0.001219159 0.000402919 11 6 -0.008492822 0.004896158 -0.005310381 12 1 0.000080524 0.000419670 -0.000031885 13 1 -0.000051073 -0.000034388 0.000014824 14 16 0.044410469 -0.000936412 0.012949319 15 1 -0.000204503 -0.001172356 -0.000132601 16 1 0.000379833 -0.001324215 0.000544076 17 1 0.002208479 0.001942300 -0.001335199 18 8 -0.013847014 0.006710325 -0.004190730 19 8 -0.009079078 -0.009047301 -0.003230280 ------------------------------------------------------------------- Cartesian Forces: Max 0.044410469 RMS 0.007449241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009738959 RMS 0.001443328 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.39D-03 DEPred=-9.81D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 3.5076D+00 9.3820D-01 Trust test= 1.42D+00 RLast= 3.13D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.01410 0.01618 0.01734 0.01854 Eigenvalues --- 0.02008 0.02051 0.02064 0.02198 0.02375 Eigenvalues --- 0.02817 0.04368 0.04647 0.05537 0.06345 Eigenvalues --- 0.07669 0.08179 0.08913 0.09571 0.10268 Eigenvalues --- 0.15226 0.15958 0.16010 0.16067 0.16093 Eigenvalues --- 0.22019 0.22525 0.22716 0.23914 0.26295 Eigenvalues --- 0.30596 0.34374 0.34742 0.34818 0.35025 Eigenvalues --- 0.35076 0.35357 0.35454 0.35573 0.36542 Eigenvalues --- 0.38029 0.39140 0.40377 0.46427 0.48742 Eigenvalues --- 0.53118 0.55877 0.57582 0.93082 1.05038 Eigenvalues --- 3.99989 RFO step: Lambda=-1.79267903D-03 EMin= 4.30571695D-03 Quartic linear search produced a step of 1.44534. Iteration 1 RMS(Cart)= 0.05882577 RMS(Int)= 0.00705671 Iteration 2 RMS(Cart)= 0.00307391 RMS(Int)= 0.00094573 Iteration 3 RMS(Cart)= 0.00001835 RMS(Int)= 0.00094200 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00094200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65849 -0.00176 0.00781 -0.00616 0.00173 2.66022 R2 2.63451 0.00084 -0.00750 0.00562 -0.00172 2.63280 R3 2.05770 0.00014 0.00052 0.00071 0.00122 2.05893 R4 2.62335 0.00020 -0.00507 0.00506 -0.00010 2.62325 R5 2.05663 -0.00030 -0.00073 -0.00133 -0.00206 2.05457 R6 2.68531 0.00127 0.00024 -0.00416 -0.00302 2.68229 R7 2.81232 -0.00369 -0.00558 -0.00891 -0.01418 2.79815 R8 2.63069 -0.00217 0.01185 -0.01629 -0.00452 2.62618 R9 2.79130 0.00020 0.01433 -0.00447 0.01035 2.80165 R10 2.65556 -0.00067 0.00666 -0.00420 0.00255 2.65812 R11 2.05728 -0.00039 0.00097 -0.00233 -0.00136 2.05592 R12 2.05879 0.00005 0.00042 0.00039 0.00081 2.05960 R13 2.09604 -0.00128 0.00279 -0.00449 -0.00170 2.09435 R14 3.42087 0.00974 0.01806 0.03107 0.04851 3.46938 R15 2.10017 -0.00112 -0.01083 -0.00310 -0.01392 2.08625 R16 3.53441 -0.00007 -0.04743 0.00556 -0.04272 3.49170 R17 2.08496 0.00092 0.01060 0.00269 0.01329 2.09824 R18 2.07791 0.00068 0.00182 0.00330 0.00512 2.08303 R19 2.78993 -0.00020 0.01616 -0.00771 0.00845 2.79838 R20 2.79179 -0.00180 -0.00746 -0.00534 -0.01280 2.77899 A1 2.10511 0.00006 0.00370 -0.00248 0.00133 2.10645 A2 2.08307 -0.00002 0.00043 0.00049 0.00086 2.08393 A3 2.09500 -0.00004 -0.00413 0.00199 -0.00219 2.09281 A4 2.07286 0.00000 -0.00162 0.00083 -0.00094 2.07192 A5 2.09941 0.00006 0.00188 -0.00041 0.00154 2.10095 A6 2.11089 -0.00007 -0.00028 -0.00038 -0.00060 2.11029 A7 2.10887 -0.00050 0.00173 -0.00432 -0.00255 2.10632 A8 2.22871 -0.00094 -0.00039 -0.00504 -0.00477 2.22394 A9 1.94559 0.00145 -0.00094 0.00930 0.00728 1.95287 A10 2.09465 0.00037 0.00037 0.00546 0.00578 2.10044 A11 1.95612 0.00123 -0.00569 0.00888 0.00221 1.95833 A12 2.23159 -0.00158 0.00674 -0.01474 -0.00741 2.22417 A13 2.07750 -0.00003 -0.00420 0.00134 -0.00299 2.07451 A14 2.10671 -0.00015 0.00831 -0.00384 0.00453 2.11124 A15 2.09897 0.00018 -0.00411 0.00252 -0.00153 2.09744 A16 2.10731 0.00010 0.00003 -0.00081 -0.00065 2.10666 A17 2.09330 -0.00005 -0.00014 0.00096 0.00076 2.09406 A18 2.08257 -0.00005 0.00011 -0.00016 -0.00011 2.08247 A19 2.00395 0.00098 -0.01270 0.00672 -0.00456 1.99939 A20 1.86622 -0.00239 0.02448 0.00413 0.02489 1.89111 A21 1.90214 0.00204 0.00713 0.01727 0.02557 1.92771 A22 1.96405 0.00012 -0.00786 -0.01310 -0.01998 1.94407 A23 1.80484 -0.00029 -0.00938 0.00182 -0.00850 1.79634 A24 1.92157 -0.00028 -0.00232 -0.01724 -0.01916 1.90241 A25 1.84991 -0.00111 0.03525 0.00803 0.04065 1.89056 A26 2.00026 0.00088 -0.01620 -0.00740 -0.02369 1.97657 A27 1.96858 -0.00061 -0.01611 0.00014 -0.01741 1.95116 A28 1.91752 0.00006 -0.00044 0.01396 0.01524 1.93276 A29 1.89616 0.00156 0.02551 -0.00447 0.02114 1.91731 A30 1.83032 -0.00065 -0.02488 -0.00982 -0.03590 1.79442 A31 1.50927 0.00017 0.00302 0.00529 0.00680 1.51607 A32 1.56409 -0.00116 -0.01362 -0.01160 -0.02548 1.53861 A33 2.98780 -0.00360 0.03702 -0.00485 0.03100 3.01880 A34 3.01959 -0.00135 -0.00468 -0.00288 -0.00965 3.00994 A35 1.51542 -0.00308 0.01777 -0.01088 0.01060 1.52603 A36 1.68331 0.00370 -0.00347 0.01710 0.01130 1.69461 D1 -0.00632 0.00009 0.00250 0.00239 0.00482 -0.00150 D2 -3.14082 0.00017 0.00824 -0.00399 0.00396 -3.13686 D3 3.13490 -0.00003 -0.00024 0.00356 0.00339 3.13829 D4 0.00041 0.00006 0.00550 -0.00282 0.00253 0.00294 D5 -0.00426 -0.00013 -0.00239 -0.00122 -0.00346 -0.00772 D6 3.14019 -0.00012 -0.00323 -0.00030 -0.00345 3.13674 D7 3.13771 -0.00001 0.00038 -0.00240 -0.00202 3.13568 D8 -0.00103 0.00000 -0.00046 -0.00148 -0.00201 -0.00305 D9 0.01143 0.00019 0.00199 -0.00202 -0.00022 0.01121 D10 -3.13673 0.00025 0.03325 -0.01346 0.01906 -3.11768 D11 -3.13732 0.00011 -0.00379 0.00440 0.00066 -3.13666 D12 -0.00229 0.00017 0.02747 -0.00704 0.01994 0.01765 D13 -0.00606 -0.00043 -0.00672 0.00047 -0.00588 -0.01193 D14 3.09540 -0.00015 0.02170 -0.00984 0.01237 3.10777 D15 3.14112 -0.00048 -0.03330 0.01025 -0.02234 3.11878 D16 -0.04061 -0.00020 -0.00488 -0.00006 -0.00409 -0.04470 D17 -0.42326 -0.00136 -0.07073 -0.02780 -0.09865 -0.52190 D18 -2.61529 -0.00032 -0.07086 -0.01865 -0.08878 -2.70407 D19 1.59126 0.00025 -0.08534 -0.00981 -0.09478 1.49648 D20 2.71227 -0.00130 -0.04185 -0.03840 -0.08080 2.63147 D21 0.52024 -0.00027 -0.04198 -0.02925 -0.07094 0.44930 D22 -1.55639 0.00031 -0.05646 -0.02041 -0.07694 -1.63333 D23 -0.00456 0.00039 0.00678 0.00072 0.00721 0.00265 D24 -3.14094 0.00021 0.00830 -0.00422 0.00401 -3.13693 D25 -3.09905 -0.00002 -0.02605 0.01212 -0.01438 -3.11342 D26 0.04777 -0.00019 -0.02454 0.00717 -0.01758 0.03018 D27 -0.43747 -0.00123 0.03679 0.02324 0.06118 -0.37629 D28 -2.55519 -0.00105 0.02211 0.00450 0.02783 -2.52735 D29 1.63524 -0.00037 0.08120 0.02298 0.10340 1.73864 D30 2.66011 -0.00086 0.06763 0.01257 0.08141 2.74151 D31 0.54239 -0.00068 0.05295 -0.00617 0.04807 0.59045 D32 -1.55037 0.00000 0.11204 0.01231 0.12363 -1.42674 D33 0.00967 -0.00011 -0.00235 -0.00034 -0.00263 0.00704 D34 -3.13476 -0.00012 -0.00152 -0.00125 -0.00264 -3.13740 D35 -3.13712 0.00006 -0.00382 0.00457 0.00057 -3.13655 D36 0.00164 0.00005 -0.00299 0.00366 0.00056 0.00219 D37 -0.63998 -0.00042 0.05210 0.03786 0.08978 -0.55020 D38 2.60281 0.00055 0.05089 0.03706 0.08750 2.69031 D39 -1.34850 0.00127 0.11381 0.05726 0.17135 -1.17715 D40 -2.85586 0.00002 0.05550 0.03521 0.09115 -2.76471 D41 0.38694 0.00099 0.05429 0.03441 0.08887 0.47581 D42 2.71881 0.00171 0.11720 0.05461 0.17272 2.89153 D43 1.42402 0.00048 0.07333 0.05154 0.12427 1.54828 D44 -1.61637 0.00145 0.07212 0.05074 0.12199 -1.49438 D45 0.71550 0.00217 0.13503 0.07094 0.20584 0.92134 D46 0.61538 0.00026 -0.05457 -0.03712 -0.09060 0.52478 D47 1.59471 -0.00198 -0.13458 -0.08397 -0.21887 1.37584 D48 -2.62622 -0.00189 -0.02222 -0.03805 -0.06259 -2.68881 D49 2.78552 0.00066 -0.05243 -0.03276 -0.08344 2.70208 D50 -2.51834 -0.00159 -0.13244 -0.07961 -0.21171 -2.73005 D51 -0.45608 -0.00149 -0.02008 -0.03369 -0.05543 -0.51151 D52 -1.50457 0.00077 -0.06822 -0.03946 -0.10638 -1.61095 D53 -0.52524 -0.00148 -0.14823 -0.08630 -0.23465 -0.75989 D54 1.53702 -0.00138 -0.03587 -0.04038 -0.07837 1.45865 Item Value Threshold Converged? Maximum Force 0.009739 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.295281 0.001800 NO RMS Displacement 0.060033 0.001200 NO Predicted change in Energy=-1.707412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.410601 0.546509 -0.195742 2 6 0 -2.459864 1.535945 0.118598 3 6 0 -1.211793 1.139255 0.578979 4 6 0 -0.894757 -0.237360 0.717303 5 6 0 -1.837603 -1.209713 0.406056 6 6 0 -3.105286 -0.804974 -0.049717 7 1 0 -0.043280 2.984972 0.466162 8 1 0 -4.394801 0.845390 -0.555064 9 1 0 -2.705083 2.589256 0.006901 10 6 0 -0.085997 2.009023 0.989595 11 6 0 0.498606 -0.447868 1.177994 12 1 0 -1.606833 -2.267566 0.512455 13 1 0 -3.851700 -1.561241 -0.292188 14 16 0 1.476907 1.068558 0.781170 15 1 0 0.974428 -1.349200 0.737479 16 1 0 0.545477 -0.651003 2.260393 17 1 0 -0.190975 2.301427 2.048973 18 8 0 2.178383 2.362830 0.620941 19 8 0 2.670333 0.209915 0.748588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407727 0.000000 3 C 2.405472 1.388163 0.000000 4 C 2.788830 2.439799 1.419406 0.000000 5 C 2.433270 2.829926 2.437046 1.389713 0.000000 6 C 1.393215 2.434092 2.785786 2.407684 1.406614 7 H 4.209878 2.839077 2.187424 3.342381 4.562740 8 H 1.089537 2.162098 3.391748 3.878347 3.418547 9 H 2.170630 1.087231 2.158632 3.430992 3.917143 10 C 3.820597 2.572486 1.480716 2.403013 3.710647 11 C 4.261202 3.716233 2.408992 1.482570 2.575688 12 H 3.416744 3.917841 3.430293 2.161191 1.087946 13 H 2.155569 3.420309 3.875657 3.393411 2.160487 14 S 5.011450 4.019406 2.697219 2.708190 4.039456 15 H 4.867556 4.527852 3.316186 2.174959 2.834927 16 H 4.808033 4.289767 3.019962 2.150930 3.070796 17 H 4.299358 3.075739 2.133916 2.951965 4.211730 18 O 5.933190 4.738082 3.604468 4.026720 5.379348 19 O 6.163020 5.336119 3.995415 3.593175 4.738582 6 7 8 9 10 6 C 0.000000 7 H 4.899562 0.000000 8 H 2.154513 4.955446 0.000000 9 H 3.418211 2.729964 2.492393 0.000000 10 C 4.256155 1.108280 4.722903 2.856916 0.000000 11 C 3.823983 3.547498 5.349901 4.567188 2.532502 12 H 2.168080 5.480511 4.313102 5.005043 4.563969 13 H 1.089892 5.978897 2.481115 4.316342 5.345116 14 S 5.019661 2.466342 6.025968 4.516753 1.835915 15 H 4.190457 4.460313 5.942686 5.439116 3.530683 16 H 4.323007 4.097098 5.879824 5.113085 3.014867 17 H 4.748415 1.730416 5.154921 3.251714 1.103995 18 O 6.196929 2.312316 6.847800 4.927125 2.321315 19 O 5.918198 3.891582 7.212452 5.925071 3.300337 11 12 13 14 15 11 C 0.000000 12 H 2.861314 0.000000 13 H 4.725061 2.487121 0.000000 14 S 1.847726 4.550976 6.038377 0.000000 15 H 1.110342 2.748989 4.939300 2.469808 0.000000 16 H 1.102292 3.209517 5.165207 2.452051 1.729377 17 H 2.965257 5.024066 5.813961 2.430869 4.050341 18 O 3.321443 5.981655 7.252175 1.480839 3.904134 19 O 2.309430 4.948517 6.837918 1.470576 2.303705 16 17 18 19 16 H 0.000000 17 H 3.050229 0.000000 18 O 3.799655 2.767111 0.000000 19 O 2.746224 3.775249 2.212093 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 3.146652 -0.707983 -0.247747 2 6 0 1.948822 -1.419960 -0.047785 3 6 0 0.779354 -0.707313 0.179096 4 6 0 0.787683 0.711973 0.195607 5 6 0 1.973353 1.409486 -0.001788 6 6 0 3.158987 0.684910 -0.220481 7 1 0 -0.770449 -2.235918 -0.036083 8 1 0 4.071682 -1.256127 -0.423672 9 1 0 1.945857 -2.507039 -0.065749 10 6 0 -0.571768 -1.254530 0.438984 11 6 0 -0.566156 1.277773 0.407743 12 1 0 1.992062 2.497169 0.013137 13 1 0 4.093780 1.224356 -0.372220 14 16 0 -1.811455 -0.000322 -0.071625 15 1 0 -0.738393 2.222850 -0.149056 16 1 0 -0.723934 1.579491 1.456132 17 1 0 -0.700384 -1.470097 1.514063 18 8 0 -2.773034 -1.106505 -0.282830 19 8 0 -2.743029 1.104547 -0.343710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6004612 0.6655513 0.5466263 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 338.8665390277 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001783 -0.000565 -0.001163 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.143040504331E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0004 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 0.000799283 0.002598317 0.000142402 2 6 -0.002262498 -0.001775903 -0.000750964 3 6 0.003206563 -0.000088074 0.002184475 4 6 0.003162561 0.000980552 0.000252427 5 6 -0.000681481 0.000261986 -0.000642813 6 6 0.001282868 -0.001508757 0.000343307 7 1 0.000433358 -0.001485294 -0.001290601 8 1 0.000195449 0.000173745 0.000092635 9 1 -0.000139092 0.000104813 -0.000028081 10 6 -0.010181398 -0.002289737 -0.003353069 11 6 -0.011905303 -0.002694441 -0.003522093 12 1 0.000179675 0.000223898 0.000056059 13 1 0.000195055 0.000172743 0.000111813 14 16 0.030557309 0.010754255 0.011602553 15 1 0.000064678 0.001737592 -0.000324572 16 1 0.000903408 0.000502987 0.000695789 17 1 0.000903683 0.001491352 0.001276389 18 8 -0.012568969 0.000980886 -0.002595064 19 8 -0.004145153 -0.010140921 -0.004250592 ------------------------------------------------------------------- Cartesian Forces: Max 0.030557309 RMS 0.005666680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004815848 RMS 0.001282033 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.16D-03 DEPred=-1.71D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-01 DXNew= 3.5076D+00 2.0144D+00 Trust test= 1.27D+00 RLast= 6.71D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.01402 0.01617 0.01719 0.01852 Eigenvalues --- 0.02002 0.02012 0.02057 0.02174 0.02366 Eigenvalues --- 0.02803 0.03851 0.04397 0.05383 0.06267 Eigenvalues --- 0.07545 0.08619 0.09032 0.09888 0.10296 Eigenvalues --- 0.15450 0.15955 0.16010 0.16087 0.16117 Eigenvalues --- 0.22024 0.22654 0.22752 0.24415 0.25861 Eigenvalues --- 0.31123 0.34217 0.34743 0.34825 0.34982 Eigenvalues --- 0.35076 0.35469 0.35563 0.35805 0.36698 Eigenvalues --- 0.38361 0.39016 0.40909 0.46699 0.49999 Eigenvalues --- 0.53417 0.55741 0.57394 1.06055 1.30395 Eigenvalues --- 3.76609 RFO step: Lambda=-9.92050550D-04 EMin= 3.09477102D-03 Quartic linear search produced a step of 0.75417. Iteration 1 RMS(Cart)= 0.05464803 RMS(Int)= 0.00765002 Iteration 2 RMS(Cart)= 0.00261311 RMS(Int)= 0.00098894 Iteration 3 RMS(Cart)= 0.00001280 RMS(Int)= 0.00098818 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00098818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66022 -0.00226 0.00130 -0.00341 -0.00198 2.65823 R2 2.63280 0.00109 -0.00130 0.00190 0.00087 2.63366 R3 2.05893 -0.00016 0.00092 -0.00083 0.00009 2.05902 R4 2.62325 0.00106 -0.00008 0.00458 0.00436 2.62761 R5 2.05457 0.00014 -0.00155 0.00083 -0.00072 2.05385 R6 2.68229 0.00031 -0.00227 -0.00349 -0.00518 2.67711 R7 2.79815 -0.00192 -0.01069 -0.00212 -0.01263 2.78552 R8 2.62618 -0.00045 -0.00341 0.00689 0.00336 2.62953 R9 2.80165 -0.00331 0.00780 -0.00991 -0.00165 2.80000 R10 2.65812 -0.00116 0.00193 -0.00282 -0.00075 2.65737 R11 2.05592 -0.00017 -0.00103 0.00052 -0.00050 2.05542 R12 2.05960 -0.00028 0.00061 -0.00112 -0.00051 2.05908 R13 2.09435 -0.00068 -0.00128 -0.00242 -0.00370 2.09064 R14 3.46938 0.00378 0.03658 0.00699 0.04303 3.51241 R15 2.08625 0.00153 -0.01050 0.00549 -0.00502 2.08123 R16 3.49170 0.00262 -0.03222 0.02182 -0.01101 3.48069 R17 2.09824 -0.00125 0.01002 -0.00617 0.00385 2.10210 R18 2.08303 0.00063 0.00386 0.00092 0.00478 2.08781 R19 2.79838 -0.00482 0.00637 -0.01743 -0.01106 2.78732 R20 2.77899 0.00265 -0.00965 0.00125 -0.00841 2.77058 A1 2.10645 -0.00009 0.00101 -0.00022 0.00091 2.10736 A2 2.08393 -0.00019 0.00065 -0.00071 -0.00012 2.08381 A3 2.09281 0.00028 -0.00165 0.00092 -0.00079 2.09202 A4 2.07192 0.00040 -0.00071 0.00393 0.00294 2.07486 A5 2.10095 -0.00031 0.00116 -0.00231 -0.00100 2.09995 A6 2.11029 -0.00009 -0.00045 -0.00162 -0.00193 2.10837 A7 2.10632 -0.00054 -0.00192 -0.00425 -0.00599 2.10033 A8 2.22394 -0.00042 -0.00360 -0.00068 -0.00307 2.22087 A9 1.95287 0.00096 0.00549 0.00511 0.00910 1.96197 A10 2.10044 -0.00005 0.00436 0.00103 0.00547 2.10590 A11 1.95833 0.00120 0.00167 0.00464 0.00496 1.96329 A12 2.22417 -0.00114 -0.00559 -0.00595 -0.01041 2.21376 A13 2.07451 0.00021 -0.00225 0.00093 -0.00157 2.07294 A14 2.11124 -0.00035 0.00342 -0.00159 0.00195 2.11319 A15 2.09744 0.00014 -0.00116 0.00065 -0.00038 2.09706 A16 2.10666 0.00007 -0.00049 -0.00140 -0.00175 2.10491 A17 2.09406 0.00000 0.00057 0.00028 0.00078 2.09484 A18 2.08247 -0.00006 -0.00008 0.00112 0.00097 2.08344 A19 1.99939 0.00093 -0.00344 0.00122 -0.00083 1.99856 A20 1.89111 -0.00176 0.01877 0.00624 0.02090 1.91201 A21 1.92771 0.00088 0.01928 -0.00100 0.01986 1.94757 A22 1.94407 -0.00043 -0.01507 -0.01035 -0.02413 1.91994 A23 1.79634 0.00001 -0.00641 0.00433 -0.00328 1.79306 A24 1.90241 0.00051 -0.01445 -0.00084 -0.01504 1.88737 A25 1.89056 -0.00111 0.03066 0.00288 0.03061 1.92117 A26 1.97657 0.00114 -0.01786 0.00491 -0.01276 1.96381 A27 1.95116 0.00055 -0.01313 0.01032 -0.00329 1.94787 A28 1.93276 -0.00105 0.01149 -0.01453 -0.00114 1.93162 A29 1.91731 0.00028 0.01594 -0.01226 0.00349 1.92080 A30 1.79442 0.00025 -0.02707 0.00790 -0.02011 1.77431 A31 1.51607 -0.00018 0.00513 -0.00127 0.00131 1.51738 A32 1.53861 -0.00207 -0.01922 -0.00153 -0.02033 1.51828 A33 3.01880 -0.00354 0.02338 -0.01165 0.01004 3.02884 A34 3.00994 -0.00308 -0.00727 0.00298 -0.00733 3.00261 A35 1.52603 -0.00280 0.00800 -0.00939 0.00191 1.52794 A36 1.69461 0.00465 0.00852 0.01211 0.01908 1.71369 D1 -0.00150 0.00005 0.00364 -0.00342 0.00008 -0.00142 D2 -3.13686 0.00003 0.00298 -0.00409 -0.00146 -3.13832 D3 3.13829 0.00001 0.00256 -0.00138 0.00122 3.13952 D4 0.00294 -0.00002 0.00191 -0.00205 -0.00031 0.00262 D5 -0.00772 0.00001 -0.00261 0.00217 -0.00029 -0.00801 D6 3.13674 -0.00007 -0.00260 0.00160 -0.00089 3.13585 D7 3.13568 0.00005 -0.00153 0.00013 -0.00144 3.13424 D8 -0.00305 -0.00002 -0.00152 -0.00045 -0.00203 -0.00508 D9 0.01121 -0.00003 -0.00017 -0.00048 -0.00077 0.01044 D10 -3.11768 -0.00005 0.01437 -0.02074 -0.00719 -3.12487 D11 -3.13666 -0.00001 0.00050 0.00019 0.00078 -3.13587 D12 0.01765 -0.00003 0.01504 -0.02007 -0.00564 0.01201 D13 -0.01193 -0.00005 -0.00443 0.00572 0.00164 -0.01029 D14 3.10777 0.00016 0.00933 -0.00741 0.00232 3.11009 D15 3.11878 -0.00004 -0.01685 0.02302 0.00711 3.12589 D16 -0.04470 0.00017 -0.00309 0.00990 0.00779 -0.03691 D17 -0.52190 -0.00074 -0.07439 -0.01075 -0.08538 -0.60729 D18 -2.70407 0.00054 -0.06696 -0.00295 -0.06944 -2.77351 D19 1.49648 0.00047 -0.07148 -0.00517 -0.07633 1.42014 D20 2.63147 -0.00075 -0.06094 -0.02947 -0.09129 2.54018 D21 0.44930 0.00053 -0.05350 -0.02167 -0.07535 0.37395 D22 -1.63333 0.00046 -0.05803 -0.02389 -0.08225 -1.71558 D23 0.00265 0.00012 0.00544 -0.00686 -0.00177 0.00087 D24 -3.13693 0.00010 0.00302 -0.00428 -0.00140 -3.13833 D25 -3.11342 -0.00017 -0.01084 0.00828 -0.00281 -3.11624 D26 0.03018 -0.00018 -0.01326 0.01086 -0.00244 0.02774 D27 -0.37629 -0.00116 0.04614 0.00815 0.05584 -0.32045 D28 -2.52735 0.00023 0.02099 0.02135 0.04363 -2.48372 D29 1.73864 -0.00120 0.07798 0.00127 0.07905 1.81769 D30 2.74151 -0.00091 0.06139 -0.00599 0.05684 2.79835 D31 0.59045 0.00049 0.03625 0.00721 0.04463 0.63508 D32 -1.42674 -0.00095 0.09324 -0.01287 0.08004 -1.34670 D33 0.00704 -0.00009 -0.00198 0.00301 0.00114 0.00818 D34 -3.13740 -0.00001 -0.00199 0.00359 0.00173 -3.13567 D35 -3.13655 -0.00008 0.00043 0.00045 0.00078 -3.13578 D36 0.00219 0.00000 0.00042 0.00103 0.00136 0.00356 D37 -0.55020 -0.00066 0.06771 0.02463 0.09216 -0.45804 D38 2.69031 0.00146 0.06599 0.01821 0.08324 2.77356 D39 -1.17715 0.00088 0.12923 0.04160 0.17094 -1.00621 D40 -2.76471 -0.00026 0.06874 0.02578 0.09517 -2.66954 D41 0.47581 0.00186 0.06702 0.01936 0.08625 0.56206 D42 2.89153 0.00128 0.13026 0.04275 0.17395 3.06548 D43 1.54828 -0.00034 0.09372 0.02663 0.11974 1.66802 D44 -1.49438 0.00178 0.09200 0.02021 0.11082 -1.38356 D45 0.92134 0.00120 0.15524 0.04360 0.19852 1.11986 D46 0.52478 0.00103 -0.06832 -0.01898 -0.08649 0.43829 D47 1.37584 -0.00123 -0.16506 -0.06722 -0.23265 1.14319 D48 -2.68881 -0.00090 -0.04720 -0.02412 -0.07322 -2.76203 D49 2.70208 0.00100 -0.06293 -0.02048 -0.08197 2.62011 D50 -2.73005 -0.00127 -0.15967 -0.06873 -0.22812 -2.95817 D51 -0.51151 -0.00093 -0.04180 -0.02563 -0.06870 -0.58021 D52 -1.61095 0.00088 -0.08023 -0.02590 -0.10479 -1.71574 D53 -0.75989 -0.00138 -0.17697 -0.07415 -0.25095 -1.01084 D54 1.45865 -0.00105 -0.05910 -0.03105 -0.09153 1.36713 Item Value Threshold Converged? Maximum Force 0.004816 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.233421 0.001800 NO RMS Displacement 0.053985 0.001200 NO Predicted change in Energy=-8.507263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.425473 0.543015 -0.169911 2 6 0 -2.472593 1.533930 0.128158 3 6 0 -1.212658 1.143408 0.568008 4 6 0 -0.894871 -0.230852 0.699765 5 6 0 -1.839221 -1.209057 0.403855 6 6 0 -3.115543 -0.808514 -0.029752 7 1 0 -0.013773 2.951131 0.357009 8 1 0 -4.416035 0.839712 -0.513361 9 1 0 -2.722678 2.586001 0.019304 10 6 0 -0.089352 2.018946 0.947996 11 6 0 0.503275 -0.449686 1.138765 12 1 0 -1.603504 -2.266012 0.505499 13 1 0 -3.864343 -1.566210 -0.258806 14 16 0 1.504033 1.067855 0.841861 15 1 0 0.971143 -1.331066 0.647176 16 1 0 0.554987 -0.735026 2.204852 17 1 0 -0.197531 2.392778 1.978286 18 8 0 2.185792 2.372194 0.744462 19 8 0 2.693906 0.211608 0.865711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406676 0.000000 3 C 2.408640 1.390471 0.000000 4 C 2.785526 2.435240 1.416665 0.000000 5 C 2.432110 2.828630 2.440004 1.391490 0.000000 6 C 1.393675 2.434206 2.790750 2.407752 1.406217 7 H 4.209082 2.847214 2.179383 3.319463 4.543305 8 H 1.089587 2.161123 3.394586 3.875097 3.417413 9 H 2.168759 1.086851 2.159238 3.426159 3.915462 10 C 3.815468 2.566556 1.474034 2.402514 3.711891 11 C 4.258304 3.716429 2.410008 1.481695 2.569830 12 H 3.415608 3.916281 3.432318 2.163741 1.087679 13 H 2.156232 3.420172 3.880345 3.394083 2.160508 14 S 5.059562 4.066958 2.731504 2.731588 4.068603 15 H 4.848716 4.509645 3.301255 2.166852 2.823516 16 H 4.808009 4.315908 3.054889 2.149783 3.033237 17 H 4.296043 3.055569 2.140162 3.000722 4.259952 18 O 5.972292 4.773161 3.618082 4.033402 5.398343 19 O 6.215235 5.383793 4.027173 3.619756 4.772928 6 7 8 9 10 6 C 0.000000 7 H 4.889324 0.000000 8 H 2.154485 4.959390 0.000000 9 H 3.417525 2.754185 2.490123 0.000000 10 C 4.255391 1.106321 4.716603 2.849285 0.000000 11 C 3.819690 3.527611 5.347119 4.568956 2.545928 12 H 2.167269 5.455994 4.312067 5.003095 4.566106 13 H 1.089620 5.967620 2.481455 4.315275 5.344181 14 S 5.061714 2.466890 6.077490 4.565792 1.858687 15 H 4.175200 4.403575 5.922906 5.420513 3.526717 16 H 4.297865 4.162424 5.880437 5.152566 3.095033 17 H 4.774440 1.724547 5.139659 3.201768 1.101340 18 O 6.230607 2.307244 6.893094 4.966352 2.311383 19 O 5.965920 3.885266 7.269637 5.974406 3.319604 11 12 13 14 15 11 C 0.000000 12 H 2.852820 0.000000 13 H 4.719737 2.487022 0.000000 14 S 1.841901 4.569966 6.080232 0.000000 15 H 1.112381 2.742810 4.925244 2.465096 0.000000 16 H 1.104823 3.144964 5.127471 2.451288 1.718954 17 H 3.045575 5.084307 5.841547 2.437663 4.123672 18 O 3.308979 5.994065 7.288464 1.474985 3.898586 19 O 2.304503 4.973538 6.887366 1.466126 2.322824 16 17 18 19 16 H 0.000000 17 H 3.225023 0.000000 18 O 3.800931 2.683836 0.000000 19 O 2.695253 3.788896 2.222838 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 3.171642 -0.697766 -0.209117 2 6 0 1.973761 -1.416288 -0.043149 3 6 0 0.790008 -0.712910 0.150237 4 6 0 0.793766 0.703660 0.166200 5 6 0 1.980086 1.411984 0.001377 6 6 0 3.176113 0.695648 -0.182553 7 1 0 -0.756626 -2.209334 -0.193779 8 1 0 4.104404 -1.240547 -0.359267 9 1 0 1.978689 -2.502965 -0.062019 10 6 0 -0.556637 -1.273769 0.361800 11 6 0 -0.563294 1.272069 0.341476 12 1 0 1.991250 2.499514 0.015495 13 1 0 4.111573 1.240347 -0.307008 14 16 0 -1.836820 0.004692 -0.064095 15 1 0 -0.720333 2.193571 -0.261486 16 1 0 -0.717114 1.648478 1.368750 17 1 0 -0.709556 -1.576277 1.409682 18 8 0 -2.786211 -1.112463 -0.225969 19 8 0 -2.774520 1.109511 -0.286843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6355904 0.6581427 0.5389567 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 338.5152628787 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001530 -0.000251 -0.001063 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.130339017149E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0004 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 0.000627547 0.002693413 0.000092231 2 6 -0.001642689 -0.001744140 -0.000576559 3 6 0.000506200 -0.001263418 0.000775139 4 6 0.003793095 0.000104900 0.000055869 5 6 -0.001086034 0.001361520 -0.000592000 6 6 0.001859053 -0.001680616 0.000555740 7 1 -0.000343014 -0.000593386 -0.001344107 8 1 0.000188818 0.000158541 0.000140093 9 1 -0.000122952 0.000295406 0.000007995 10 6 -0.002366597 -0.002855275 -0.003478491 11 6 -0.010238153 -0.005655659 -0.002245271 12 1 0.000318230 0.000347472 0.000105383 13 1 0.000185705 0.000190410 0.000042343 14 16 0.014889521 0.011647431 0.011579535 15 1 0.000348564 0.002335750 -0.000385513 16 1 0.000820769 0.001531954 0.000478266 17 1 0.000038057 0.001068436 0.001881533 18 8 -0.007419781 0.001340456 -0.002754390 19 8 -0.000356341 -0.009283196 -0.004337798 ------------------------------------------------------------------- Cartesian Forces: Max 0.014889521 RMS 0.003941871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005061810 RMS 0.001113623 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.27D-03 DEPred=-8.51D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 3.5076D+00 1.9876D+00 Trust test= 1.49D+00 RLast= 6.63D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.01363 0.01615 0.01704 0.01849 Eigenvalues --- 0.01970 0.02007 0.02057 0.02165 0.02359 Eigenvalues --- 0.02771 0.03360 0.04315 0.05343 0.06144 Eigenvalues --- 0.07356 0.08382 0.09200 0.10212 0.10406 Eigenvalues --- 0.15469 0.15962 0.16010 0.16090 0.16117 Eigenvalues --- 0.22031 0.22665 0.22746 0.24693 0.25568 Eigenvalues --- 0.32288 0.34066 0.34732 0.34813 0.34951 Eigenvalues --- 0.35077 0.35345 0.35587 0.35776 0.36751 Eigenvalues --- 0.38424 0.39160 0.40663 0.46614 0.51108 Eigenvalues --- 0.54152 0.55669 0.56727 1.05005 1.79637 Eigenvalues --- 3.54217 RFO step: Lambda=-5.55380507D-04 EMin= 2.08705474D-03 Quartic linear search produced a step of 0.83477. Iteration 1 RMS(Cart)= 0.05030554 RMS(Int)= 0.00784386 Iteration 2 RMS(Cart)= 0.00232660 RMS(Int)= 0.00082371 Iteration 3 RMS(Cart)= 0.00001667 RMS(Int)= 0.00082313 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65823 -0.00237 -0.00166 -0.00382 -0.00535 2.65288 R2 2.63366 0.00116 0.00073 0.00252 0.00350 2.63717 R3 2.05902 -0.00017 0.00008 -0.00044 -0.00037 2.05866 R4 2.62761 0.00043 0.00364 -0.00007 0.00343 2.63104 R5 2.05385 0.00031 -0.00060 0.00121 0.00061 2.05447 R6 2.67711 -0.00026 -0.00432 -0.00440 -0.00840 2.66871 R7 2.78552 -0.00028 -0.01054 0.00272 -0.00774 2.77778 R8 2.62953 -0.00129 0.00280 -0.00324 -0.00056 2.62898 R9 2.80000 -0.00367 -0.00138 -0.00762 -0.00863 2.79136 R10 2.65737 -0.00153 -0.00063 -0.00352 -0.00400 2.65336 R11 2.05542 -0.00026 -0.00042 -0.00056 -0.00098 2.05444 R12 2.05908 -0.00027 -0.00043 -0.00064 -0.00107 2.05801 R13 2.09064 0.00019 -0.00309 0.00243 -0.00066 2.08998 R14 3.51241 0.00009 0.03592 -0.01021 0.02523 3.53764 R15 2.08123 0.00212 -0.00419 0.00700 0.00282 2.08405 R16 3.48069 0.00311 -0.00919 0.01793 0.00842 3.48910 R17 2.10210 -0.00153 0.00322 -0.00484 -0.00163 2.10047 R18 2.08781 0.00010 0.00399 -0.00171 0.00228 2.09010 R19 2.78732 -0.00206 -0.00923 -0.00385 -0.01309 2.77423 R20 2.77058 0.00506 -0.00702 0.00627 -0.00075 2.76983 A1 2.10736 -0.00041 0.00076 -0.00241 -0.00155 2.10580 A2 2.08381 -0.00001 -0.00010 0.00073 0.00058 2.08439 A3 2.09202 0.00042 -0.00066 0.00168 0.00097 2.09299 A4 2.07486 0.00011 0.00245 0.00062 0.00277 2.07763 A5 2.09995 -0.00009 -0.00084 0.00015 -0.00054 2.09941 A6 2.10837 -0.00002 -0.00161 -0.00078 -0.00224 2.10613 A7 2.10033 0.00020 -0.00500 0.00187 -0.00292 2.09741 A8 2.22087 -0.00063 -0.00256 -0.00291 -0.00423 2.21664 A9 1.96197 0.00043 0.00760 0.00107 0.00716 1.96913 A10 2.10590 -0.00052 0.00456 -0.00242 0.00226 2.10816 A11 1.96329 0.00092 0.00414 0.00421 0.00707 1.97037 A12 2.21376 -0.00039 -0.00869 -0.00177 -0.00930 2.20446 A13 2.07294 0.00048 -0.00131 0.00263 0.00106 2.07400 A14 2.11319 -0.00066 0.00163 -0.00463 -0.00287 2.11031 A15 2.09706 0.00018 -0.00032 0.00200 0.00181 2.09887 A16 2.10491 0.00015 -0.00146 -0.00026 -0.00160 2.10331 A17 2.09484 -0.00008 0.00065 -0.00023 0.00035 2.09519 A18 2.08344 -0.00007 0.00081 0.00049 0.00124 2.08469 A19 1.99856 0.00005 -0.00070 -0.00786 -0.00757 1.99098 A20 1.91201 -0.00094 0.01745 0.00407 0.01806 1.93007 A21 1.94757 0.00023 0.01658 -0.00577 0.01216 1.95972 A22 1.91994 -0.00001 -0.02015 0.00230 -0.01639 1.90355 A23 1.79306 0.00017 -0.00274 0.00452 0.00093 1.79398 A24 1.88737 0.00063 -0.01255 0.00318 -0.00927 1.87810 A25 1.92117 -0.00083 0.02556 -0.00302 0.02002 1.94119 A26 1.96381 0.00107 -0.01065 0.00677 -0.00321 1.96059 A27 1.94787 0.00091 -0.00274 0.01016 0.00804 1.95591 A28 1.93162 -0.00127 -0.00095 -0.01361 -0.01309 1.91853 A29 1.92080 -0.00051 0.00291 -0.01615 -0.01350 1.90730 A30 1.77431 0.00073 -0.01679 0.01635 -0.00099 1.77332 A31 1.51738 -0.00020 0.00109 0.00068 -0.00075 1.51663 A32 1.51828 -0.00186 -0.01697 0.00144 -0.01413 1.50416 A33 3.02884 -0.00266 0.00838 -0.00891 -0.00235 3.02649 A34 3.00261 -0.00249 -0.00612 0.00697 -0.00241 3.00021 A35 1.52794 -0.00214 0.00160 -0.00909 -0.00571 1.52223 A36 1.71369 0.00396 0.01593 0.00718 0.02218 1.73587 D1 -0.00142 0.00004 0.00007 -0.00223 -0.00229 -0.00371 D2 -3.13832 0.00001 -0.00121 0.00008 -0.00136 -3.13968 D3 3.13952 0.00000 0.00102 -0.00308 -0.00207 3.13745 D4 0.00262 -0.00003 -0.00026 -0.00078 -0.00114 0.00148 D5 -0.00801 0.00007 -0.00025 0.00304 0.00285 -0.00516 D6 3.13585 -0.00003 -0.00074 0.00191 0.00127 3.13713 D7 3.13424 0.00011 -0.00120 0.00390 0.00262 3.13687 D8 -0.00508 0.00001 -0.00170 0.00277 0.00104 -0.00404 D9 0.01044 -0.00011 -0.00064 -0.00037 -0.00099 0.00945 D10 -3.12487 -0.00006 -0.00600 -0.00578 -0.01232 -3.13719 D11 -3.13587 -0.00008 0.00065 -0.00269 -0.00192 -3.13779 D12 0.01201 -0.00003 -0.00471 -0.00810 -0.01325 -0.00124 D13 -0.01029 0.00007 0.00137 0.00226 0.00379 -0.00650 D14 3.11009 0.00033 0.00194 0.00338 0.00526 3.11536 D15 3.12589 0.00002 0.00593 0.00690 0.01358 3.13946 D16 -0.03691 0.00028 0.00650 0.00802 0.01505 -0.02186 D17 -0.60729 -0.00015 -0.07127 -0.00639 -0.07804 -0.68533 D18 -2.77351 0.00057 -0.05796 -0.00686 -0.06494 -2.83846 D19 1.42014 0.00026 -0.06372 -0.00985 -0.07340 1.34674 D20 2.54018 -0.00010 -0.07621 -0.01144 -0.08864 2.45153 D21 0.37395 0.00062 -0.06290 -0.01191 -0.07555 0.29840 D22 -1.71558 0.00031 -0.06866 -0.01490 -0.08401 -1.79958 D23 0.00087 0.00004 -0.00148 -0.00149 -0.00322 -0.00234 D24 -3.13833 0.00007 -0.00117 -0.00095 -0.00228 -3.14061 D25 -3.11624 -0.00028 -0.00235 -0.00286 -0.00514 -3.12138 D26 0.02774 -0.00024 -0.00204 -0.00232 -0.00420 0.02355 D27 -0.32045 -0.00083 0.04661 0.00315 0.05110 -0.26936 D28 -2.48372 0.00068 0.03642 0.01822 0.05553 -2.42819 D29 1.81769 -0.00144 0.06598 -0.01261 0.05373 1.87141 D30 2.79835 -0.00055 0.04744 0.00435 0.05285 2.85120 D31 0.63508 0.00096 0.03725 0.01943 0.05729 0.69237 D32 -1.34670 -0.00117 0.06682 -0.01140 0.05548 -1.29122 D33 0.00818 -0.00011 0.00095 -0.00113 -0.00006 0.00812 D34 -3.13567 -0.00001 0.00145 -0.00002 0.00151 -3.13416 D35 -3.13578 -0.00014 0.00065 -0.00167 -0.00100 -3.13678 D36 0.00356 -0.00004 0.00114 -0.00056 0.00057 0.00413 D37 -0.45804 -0.00059 0.07693 0.01218 0.08897 -0.36907 D38 2.77356 0.00084 0.06949 0.00390 0.07246 2.84602 D39 -1.00621 0.00054 0.14270 0.02600 0.16870 -0.83751 D40 -2.66954 0.00003 0.07945 0.01767 0.09757 -2.57197 D41 0.56206 0.00147 0.07200 0.00939 0.08106 0.64312 D42 3.06548 0.00116 0.14521 0.03150 0.17729 -3.04041 D43 1.66802 -0.00049 0.09995 0.00957 0.10909 1.77711 D44 -1.38356 0.00095 0.09251 0.00129 0.09257 -1.29099 D45 1.11986 0.00064 0.16572 0.02340 0.18881 1.30867 D46 0.43829 0.00099 -0.07220 -0.00853 -0.08043 0.35786 D47 1.14319 -0.00072 -0.19421 -0.04414 -0.23855 0.90464 D48 -2.76203 -0.00029 -0.06112 -0.01185 -0.07364 -2.83567 D49 2.62011 0.00086 -0.06842 -0.01168 -0.07965 2.54046 D50 -2.95817 -0.00085 -0.19043 -0.04729 -0.23777 3.08724 D51 -0.58021 -0.00042 -0.05735 -0.01500 -0.07287 -0.65307 D52 -1.71574 0.00076 -0.08748 -0.00835 -0.09494 -1.81068 D53 -1.01084 -0.00095 -0.20949 -0.04395 -0.25306 -1.26390 D54 1.36713 -0.00052 -0.07640 -0.01167 -0.08815 1.27898 Item Value Threshold Converged? Maximum Force 0.005062 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.227292 0.001800 NO RMS Displacement 0.049838 0.001200 NO Predicted change in Energy=-4.092472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437711 0.542565 -0.144357 2 6 0 -2.482542 1.531097 0.140663 3 6 0 -1.213055 1.143144 0.560610 4 6 0 -0.894365 -0.227044 0.684669 5 6 0 -1.839744 -1.206786 0.398686 6 6 0 -3.121923 -0.810519 -0.014207 7 1 0 0.011876 2.907871 0.251526 8 1 0 -4.434205 0.839125 -0.469673 9 1 0 -2.735520 2.583528 0.038959 10 6 0 -0.088684 2.023802 0.908397 11 6 0 0.502623 -0.456205 1.106343 12 1 0 -1.596850 -2.262135 0.494384 13 1 0 -3.871844 -1.569055 -0.233934 14 16 0 1.521826 1.069484 0.900127 15 1 0 0.974380 -1.303204 0.562727 16 1 0 0.568839 -0.800617 2.155297 17 1 0 -0.204252 2.474499 1.908272 18 8 0 2.183688 2.378694 0.844397 19 8 0 2.703026 0.205910 0.985989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403844 0.000000 3 C 2.409724 1.392286 0.000000 4 C 2.783558 2.430907 1.412221 0.000000 5 C 2.430766 2.824140 2.437443 1.391194 0.000000 6 C 1.395528 2.432275 2.791235 2.406426 1.404098 7 H 4.201315 2.851301 2.170311 3.291895 4.514482 8 H 1.089393 2.158778 3.395544 3.872943 3.416289 9 H 2.166150 1.087177 2.159797 3.421419 3.911304 10 C 3.810293 2.561782 1.469940 2.401141 3.709813 11 C 4.253003 3.713909 2.408173 1.477126 2.559460 12 H 3.415129 3.911289 3.427479 2.161317 1.087161 13 H 2.157646 3.417810 3.880269 3.392670 2.158907 14 S 5.095645 4.101808 2.756859 2.750524 4.090598 15 H 4.834603 4.490179 3.281691 2.159907 2.820549 16 H 4.810924 4.336654 3.081620 2.152371 3.008642 17 H 4.289628 3.033983 2.146248 3.044962 4.301806 18 O 5.995759 4.794514 3.625601 4.036061 5.407617 19 O 6.252973 5.418562 4.049080 3.635858 4.793474 6 7 8 9 10 6 C 0.000000 7 H 4.870086 0.000000 8 H 2.156585 4.956559 0.000000 9 H 3.416386 2.774629 2.487404 0.000000 10 C 4.252659 1.105970 4.710211 2.841646 0.000000 11 C 3.810316 3.505503 5.341721 4.567807 2.557198 12 H 2.166034 5.419958 4.312518 4.998443 4.562371 13 H 1.089054 5.946581 2.484181 4.313891 5.340959 14 S 5.092624 2.465825 6.115858 4.599884 1.872040 15 H 4.165968 4.330866 5.908318 5.398553 3.509780 16 H 4.281188 4.205642 5.882999 5.181709 3.156649 17 H 4.795839 1.726073 5.120700 3.148576 1.102830 18 O 6.249623 2.312637 6.920517 4.988917 2.300808 19 O 5.996962 3.883595 7.311633 6.010633 3.332326 11 12 13 14 15 11 C 0.000000 12 H 2.836136 0.000000 13 H 4.708582 2.487249 0.000000 14 S 1.846355 4.581534 6.110619 0.000000 15 H 1.111521 2.745076 4.918459 2.458288 0.000000 16 H 1.106032 3.095945 5.100842 2.445590 1.718527 17 H 3.119581 5.135573 5.864351 2.443311 4.179797 18 O 3.306244 5.996022 7.308693 1.468059 3.885632 19 O 2.301011 4.982154 6.918644 1.465731 2.333407 16 17 18 19 16 H 0.000000 17 H 3.374178 0.000000 18 O 3.799238 2.615964 0.000000 19 O 2.633463 3.801233 2.238471 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 3.189340 -0.691454 -0.169538 2 6 0 1.992164 -1.411634 -0.032094 3 6 0 0.798060 -0.713638 0.127209 4 6 0 0.797345 0.698543 0.137813 5 6 0 1.983244 1.412332 -0.002086 6 6 0 3.186278 0.703958 -0.151769 7 1 0 -0.738052 -2.173876 -0.340033 8 1 0 4.127802 -1.231271 -0.290637 9 1 0 2.001659 -2.498693 -0.044996 10 6 0 -0.546111 -1.285722 0.290452 11 6 0 -0.556628 1.271436 0.280821 12 1 0 1.985123 2.499456 0.006706 13 1 0 4.121325 1.252647 -0.255049 14 16 0 -1.857222 0.004875 -0.055785 15 1 0 -0.711878 2.156786 -0.373039 16 1 0 -0.720373 1.705075 1.285038 17 1 0 -0.716432 -1.669005 1.310411 18 8 0 -2.791032 -1.120432 -0.185706 19 8 0 -2.795940 1.117677 -0.225629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6607298 0.6534765 0.5337789 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 338.3400551699 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000940 -0.000115 -0.000915 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.123086475892E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0004 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 0.000020142 0.001163773 -0.000028762 2 6 -0.001045191 -0.000187763 -0.000188642 3 6 -0.000879889 -0.000294496 -0.000353391 4 6 0.004064646 -0.000562822 0.000465370 5 6 -0.002096001 -0.000032792 -0.000642825 6 6 0.000921364 -0.000883310 0.000295236 7 1 -0.000669024 -0.000209917 -0.000882982 8 1 0.000105414 -0.000035589 0.000067544 9 1 -0.000004092 0.000254132 -0.000015865 10 6 0.001781964 -0.001754038 -0.001814463 11 6 -0.004878381 -0.004817598 -0.001486534 12 1 0.000210496 -0.000066452 0.000079393 13 1 -0.000018961 0.000133315 -0.000076363 14 16 0.003350661 0.007328944 0.010265034 15 1 0.000262868 0.001497733 -0.000217972 16 1 0.000082897 0.001326276 0.000197303 17 1 -0.000386752 0.000454437 0.000821879 18 8 -0.001667573 0.001998089 -0.002790641 19 8 0.000845411 -0.005311921 -0.003693319 ------------------------------------------------------------------- Cartesian Forces: Max 0.010265034 RMS 0.002369090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003594604 RMS 0.000660293 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 DE= -7.25D-04 DEPred=-4.09D-04 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 3.5076D+00 1.9486D+00 Trust test= 1.77D+00 RLast= 6.50D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.01299 0.01613 0.01695 0.01846 Eigenvalues --- 0.01952 0.02010 0.02057 0.02159 0.02355 Eigenvalues --- 0.02681 0.03049 0.04296 0.05391 0.05870 Eigenvalues --- 0.07209 0.08142 0.08960 0.10172 0.10541 Eigenvalues --- 0.15234 0.15975 0.16012 0.16085 0.16101 Eigenvalues --- 0.22024 0.22722 0.22772 0.24302 0.25871 Eigenvalues --- 0.32577 0.34102 0.34712 0.34807 0.34942 Eigenvalues --- 0.35078 0.35230 0.35588 0.35751 0.36817 Eigenvalues --- 0.38538 0.39259 0.40466 0.47082 0.51313 Eigenvalues --- 0.54444 0.55670 0.58131 1.02564 2.22003 Eigenvalues --- 3.43776 RFO step: Lambda=-2.29223940D-04 EMin= 1.53597841D-03 Quartic linear search produced a step of 0.55165. Iteration 1 RMS(Cart)= 0.02653154 RMS(Int)= 0.00080937 Iteration 2 RMS(Cart)= 0.00051675 RMS(Int)= 0.00036403 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00036403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65288 -0.00071 -0.00295 0.00024 -0.00266 2.65022 R2 2.63717 0.00073 0.00193 0.00135 0.00339 2.64056 R3 2.05866 -0.00013 -0.00020 -0.00032 -0.00052 2.05813 R4 2.63104 0.00066 0.00189 0.00288 0.00471 2.63575 R5 2.05447 0.00025 0.00034 0.00080 0.00114 2.05561 R6 2.66871 0.00105 -0.00463 0.00303 -0.00142 2.66729 R7 2.77778 0.00097 -0.00427 0.00367 -0.00056 2.77722 R8 2.62898 0.00116 -0.00031 0.00450 0.00414 2.63311 R9 2.79136 -0.00178 -0.00476 -0.00480 -0.00937 2.78199 R10 2.65336 -0.00053 -0.00221 -0.00079 -0.00294 2.65042 R11 2.05444 0.00012 -0.00054 0.00078 0.00024 2.05468 R12 2.05801 -0.00006 -0.00059 0.00004 -0.00055 2.05747 R13 2.08998 0.00030 -0.00037 0.00128 0.00091 2.09089 R14 3.53764 -0.00117 0.01392 -0.01348 0.00018 3.53782 R15 2.08405 0.00097 0.00155 0.00143 0.00298 2.08703 R16 3.48910 0.00279 0.00464 0.01024 0.01474 3.50385 R17 2.10047 -0.00092 -0.00090 -0.00252 -0.00342 2.09705 R18 2.09010 -0.00022 0.00126 -0.00217 -0.00091 2.08919 R19 2.77423 0.00114 -0.00722 -0.00020 -0.00742 2.76681 R20 2.76983 0.00359 -0.00041 0.00301 0.00260 2.77243 A1 2.10580 -0.00001 -0.00086 -0.00004 -0.00085 2.10495 A2 2.08439 0.00001 0.00032 0.00048 0.00078 2.08517 A3 2.09299 0.00000 0.00054 -0.00044 0.00008 2.09307 A4 2.07763 -0.00004 0.00153 -0.00081 0.00059 2.07822 A5 2.09941 0.00008 -0.00030 0.00064 0.00041 2.09982 A6 2.10613 -0.00004 -0.00124 0.00019 -0.00099 2.10514 A7 2.09741 0.00042 -0.00161 0.00201 0.00049 2.09790 A8 2.21664 -0.00055 -0.00234 -0.00179 -0.00359 2.21304 A9 1.96913 0.00013 0.00395 -0.00022 0.00307 1.97220 A10 2.10816 -0.00094 0.00125 -0.00341 -0.00212 2.10604 A11 1.97037 0.00017 0.00390 -0.00024 0.00314 1.97350 A12 2.20446 0.00077 -0.00513 0.00374 -0.00092 2.20354 A13 2.07400 0.00026 0.00059 0.00111 0.00158 2.07558 A14 2.11031 -0.00034 -0.00159 -0.00160 -0.00313 2.10718 A15 2.09887 0.00008 0.00100 0.00050 0.00155 2.10042 A16 2.10331 0.00031 -0.00088 0.00117 0.00034 2.10365 A17 2.09519 -0.00028 0.00020 -0.00143 -0.00126 2.09393 A18 2.08469 -0.00003 0.00069 0.00026 0.00091 2.08560 A19 1.99098 -0.00052 -0.00418 -0.00736 -0.01112 1.97987 A20 1.93007 -0.00027 0.00996 0.00109 0.00958 1.93965 A21 1.95972 -0.00007 0.00671 -0.00430 0.00287 1.96259 A22 1.90355 0.00034 -0.00904 0.00289 -0.00542 1.89813 A23 1.79398 0.00015 0.00051 0.00247 0.00274 1.79672 A24 1.87810 0.00047 -0.00511 0.00610 0.00103 1.87913 A25 1.94119 -0.00042 0.01104 -0.00306 0.00685 1.94803 A26 1.96059 0.00059 -0.00177 0.00451 0.00307 1.96367 A27 1.95591 0.00043 0.00443 0.00052 0.00544 1.96136 A28 1.91853 -0.00073 -0.00722 -0.00733 -0.01402 1.90451 A29 1.90730 -0.00043 -0.00744 -0.00585 -0.01326 1.89404 A30 1.77332 0.00061 -0.00055 0.01193 0.01103 1.78435 A31 1.51663 0.00016 -0.00042 0.00142 0.00005 1.51667 A32 1.50416 -0.00043 -0.00779 0.00198 -0.00467 1.49949 A33 3.02649 -0.00098 -0.00130 -0.00194 -0.00420 3.02229 A34 3.00021 -0.00023 -0.00133 0.00624 0.00322 3.00343 A35 1.52223 -0.00107 -0.00315 -0.00383 -0.00670 1.51553 A36 1.73587 0.00130 0.01224 0.00086 0.01249 1.74836 D1 -0.00371 0.00003 -0.00127 0.00230 0.00098 -0.00274 D2 -3.13968 -0.00002 -0.00075 -0.00182 -0.00262 3.14089 D3 3.13745 0.00003 -0.00114 0.00255 0.00139 3.13884 D4 0.00148 -0.00003 -0.00063 -0.00156 -0.00220 -0.00072 D5 -0.00516 0.00005 0.00157 0.00098 0.00254 -0.00261 D6 3.13713 0.00001 0.00070 0.00142 0.00215 3.13928 D7 3.13687 0.00005 0.00145 0.00072 0.00213 3.13900 D8 -0.00404 0.00001 0.00058 0.00116 0.00174 -0.00230 D9 0.00945 -0.00009 -0.00054 -0.00284 -0.00332 0.00613 D10 -3.13719 -0.00006 -0.00680 -0.00194 -0.00883 3.13717 D11 -3.13779 -0.00003 -0.00106 0.00130 0.00029 -3.13750 D12 -0.00124 0.00000 -0.00731 0.00220 -0.00522 -0.00647 D13 -0.00650 0.00007 0.00209 0.00014 0.00222 -0.00429 D14 3.11536 0.00024 0.00290 0.00502 0.00776 3.12311 D15 3.13946 0.00004 0.00749 -0.00064 0.00703 -3.13670 D16 -0.02186 0.00021 0.00830 0.00424 0.01257 -0.00930 D17 -0.68533 0.00012 -0.04305 -0.00238 -0.04566 -0.73099 D18 -2.83846 0.00026 -0.03583 -0.00159 -0.03767 -2.87612 D19 1.34674 -0.00010 -0.04049 -0.00722 -0.04768 1.29907 D20 2.45153 0.00014 -0.04890 -0.00153 -0.05084 2.40069 D21 0.29840 0.00029 -0.04168 -0.00074 -0.04285 0.25556 D22 -1.79958 -0.00007 -0.04634 -0.00637 -0.05285 -1.85244 D23 -0.00234 0.00002 -0.00177 0.00311 0.00128 -0.00106 D24 -3.14061 0.00003 -0.00126 0.00010 -0.00121 3.14137 D25 -3.12138 -0.00016 -0.00283 -0.00241 -0.00508 -3.12646 D26 0.02355 -0.00015 -0.00231 -0.00541 -0.00758 0.01597 D27 -0.26936 -0.00030 0.02819 -0.00353 0.02508 -0.24428 D28 -2.42819 0.00055 0.03064 0.00504 0.03603 -2.39216 D29 1.87141 -0.00085 0.02964 -0.01298 0.01679 1.88820 D30 2.85120 -0.00014 0.02916 0.00157 0.03097 2.88217 D31 0.69237 0.00070 0.03160 0.01014 0.04193 0.73430 D32 -1.29122 -0.00069 0.03061 -0.00788 0.02269 -1.26853 D33 0.00812 -0.00008 -0.00003 -0.00366 -0.00364 0.00448 D34 -3.13416 -0.00004 0.00083 -0.00409 -0.00325 -3.13741 D35 -3.13678 -0.00009 -0.00055 -0.00068 -0.00117 -3.13794 D36 0.00413 -0.00005 0.00031 -0.00112 -0.00078 0.00335 D37 -0.36907 -0.00026 0.04908 -0.00098 0.04801 -0.32106 D38 2.84602 -0.00025 0.03997 -0.00742 0.03248 2.87850 D39 -0.83751 0.00029 0.09306 0.01225 0.10533 -0.73218 D40 -2.57197 0.00036 0.05382 0.00558 0.05942 -2.51255 D41 0.64312 0.00037 0.04471 -0.00085 0.04389 0.68701 D42 -3.04041 0.00090 0.09780 0.01881 0.11674 -2.92367 D43 1.77711 -0.00020 0.06018 -0.00163 0.05829 1.83540 D44 -1.29099 -0.00019 0.05107 -0.00806 0.04277 -1.24822 D45 1.30867 0.00034 0.10416 0.01160 0.11562 1.42429 D46 0.35786 0.00052 -0.04437 0.00320 -0.04112 0.31674 D47 0.90464 -0.00041 -0.13159 -0.02322 -0.15487 0.74977 D48 -2.83567 0.00013 -0.04062 0.00368 -0.03684 -2.87251 D49 2.54046 0.00044 -0.04394 0.00149 -0.04252 2.49794 D50 3.08724 -0.00049 -0.13117 -0.02493 -0.15627 2.93097 D51 -0.65307 0.00005 -0.04020 0.00197 -0.03823 -0.69131 D52 -1.81068 0.00056 -0.05237 0.00879 -0.04332 -1.85400 D53 -1.26390 -0.00036 -0.13960 -0.01763 -0.15707 -1.42097 D54 1.27898 0.00018 -0.04863 0.00927 -0.03904 1.23994 Item Value Threshold Converged? Maximum Force 0.003595 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.123806 0.001800 NO RMS Displacement 0.026464 0.001200 NO Predicted change in Energy=-1.508041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.443899 0.543886 -0.129481 2 6 0 -2.487176 1.530092 0.151414 3 6 0 -1.211239 1.140269 0.558137 4 6 0 -0.891188 -0.229352 0.676267 5 6 0 -1.841980 -1.208233 0.394652 6 6 0 -3.125560 -0.811236 -0.007769 7 1 0 0.024734 2.877105 0.192853 8 1 0 -4.443029 0.841054 -0.445080 9 1 0 -2.739966 2.583640 0.054451 10 6 0 -0.084377 2.023853 0.888763 11 6 0 0.501776 -0.462607 1.091618 12 1 0 -1.596526 -2.263584 0.485097 13 1 0 -3.876914 -1.568261 -0.226375 14 16 0 1.528005 1.073529 0.933392 15 1 0 0.983988 -1.282386 0.519868 16 1 0 0.575040 -0.828222 2.132390 17 1 0 -0.209355 2.518076 1.868479 18 8 0 2.180263 2.383588 0.888695 19 8 0 2.702965 0.202944 1.051504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402435 0.000000 3 C 2.411071 1.394777 0.000000 4 C 2.786298 2.432754 1.411470 0.000000 5 C 2.431209 2.823803 2.437216 1.393384 0.000000 6 C 1.397322 2.432014 2.791639 2.408093 1.402543 7 H 4.192759 2.850588 2.162790 3.274550 4.496146 8 H 1.089116 2.157763 3.397123 3.875405 3.416165 9 H 2.165629 1.087781 2.161950 3.423092 3.911574 10 C 3.809661 2.561431 1.469644 2.402714 3.712101 11 C 4.251172 3.713310 2.405875 1.472166 2.556347 12 H 3.416486 3.911084 3.426367 2.161515 1.087287 13 H 2.158253 3.416708 3.880389 3.394407 2.157836 14 S 5.111757 4.116020 2.765633 2.759730 4.105299 15 H 4.833540 4.482719 3.269517 2.156299 2.829712 16 H 4.811508 4.343165 3.089339 2.151456 3.001020 17 H 4.283871 3.018757 2.149213 3.071583 4.327009 18 O 6.004364 4.801773 3.627312 4.038117 5.415135 19 O 6.268565 5.432223 4.054994 3.639453 4.804102 6 7 8 9 10 6 C 0.000000 7 H 4.854736 0.000000 8 H 2.158015 4.951098 0.000000 9 H 3.417270 2.783675 2.487280 0.000000 10 C 4.253269 1.106451 4.709140 2.839294 0.000000 11 C 3.806279 3.491279 5.339670 4.567738 2.562658 12 H 2.165681 5.398201 4.313535 4.998849 4.564171 13 H 1.088765 5.929578 2.484576 4.313907 5.341363 14 S 5.108209 2.461932 6.132494 4.611784 1.872134 15 H 4.169984 4.281177 5.906999 5.388006 3.494096 16 H 4.274928 4.218304 5.883099 5.191136 3.180530 17 H 4.807169 1.729573 5.107735 3.114320 1.104409 18 O 6.257979 2.318202 6.930106 4.994461 2.293033 19 O 6.010185 3.880894 7.328860 6.023896 3.333387 11 12 13 14 15 11 C 0.000000 12 H 2.830946 0.000000 13 H 4.704520 2.487938 0.000000 14 S 1.854157 4.593472 6.126767 0.000000 15 H 1.109714 2.760980 4.926152 2.453017 0.000000 16 H 1.105553 3.080509 5.092281 2.441802 1.724451 17 H 3.161280 5.167423 5.876866 2.445306 4.205512 18 O 3.310487 6.001935 7.317779 1.464135 3.873818 19 O 2.299957 4.989008 6.932889 1.467106 2.333179 16 17 18 19 16 H 0.000000 17 H 3.447119 0.000000 18 O 3.799900 2.586182 0.000000 19 O 2.599939 3.809054 2.248317 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 3.196342 -0.692263 -0.147304 2 6 0 1.998542 -1.410833 -0.021779 3 6 0 0.799767 -0.711292 0.116009 4 6 0 0.797859 0.700169 0.120792 5 6 0 1.988389 1.412910 -0.006325 6 6 0 3.191984 0.705022 -0.138158 7 1 0 -0.726471 -2.147207 -0.419160 8 1 0 4.136447 -1.231963 -0.252658 9 1 0 2.007405 -2.498546 -0.030156 10 6 0 -0.545060 -1.287781 0.253677 11 6 0 -0.551326 1.274866 0.249994 12 1 0 1.988129 2.500192 -0.002983 13 1 0 4.128161 1.252531 -0.234158 14 16 0 -1.866959 0.002956 -0.048758 15 1 0 -0.714407 2.133930 -0.433292 16 1 0 -0.721709 1.729766 1.243112 17 1 0 -0.719164 -1.717328 1.256123 18 8 0 -2.792361 -1.124943 -0.171906 19 8 0 -2.803393 1.123261 -0.191611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6687752 0.6514346 0.5314447 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 338.2292360332 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 -0.000021 -0.000158 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.120371821507E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0004 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 0.000339670 0.000238311 0.000155596 2 6 0.000462715 -0.000202827 0.000038376 3 6 -0.002056140 -0.000544427 -0.000819974 4 6 0.000418141 -0.000159239 -0.000034686 5 6 -0.000999480 0.000422672 -0.000526639 6 6 0.000461997 0.000042566 0.000210892 7 1 -0.000523308 0.000105875 -0.000381430 8 1 0.000022740 -0.000110578 0.000035814 9 1 0.000136083 -0.000088791 0.000121555 10 6 0.001270920 -0.001055359 -0.001005741 11 6 -0.000369667 -0.002675553 -0.001106751 12 1 0.000100389 -0.000034979 0.000104867 13 1 -0.000127617 0.000054573 -0.000069902 14 16 -0.000697291 0.002499752 0.008597108 15 1 0.000056014 0.000307667 -0.000024450 16 1 -0.000262596 0.000501362 0.000177033 17 1 -0.000368568 0.000077441 0.000008486 18 8 0.001756970 0.002632189 -0.002521301 19 8 0.000379028 -0.002010654 -0.002958856 ------------------------------------------------------------------- Cartesian Forces: Max 0.008597108 RMS 0.001515472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214876 RMS 0.000497209 Search for a local minimum. Step number 21 out of a maximum of 114 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 20 21 DE= -2.71D-04 DEPred=-1.51D-04 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 3.5076D+00 1.1830D+00 Trust test= 1.80D+00 RLast= 3.94D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00123 0.01234 0.01611 0.01693 0.01843 Eigenvalues --- 0.01929 0.02017 0.02057 0.02155 0.02339 Eigenvalues --- 0.02560 0.02841 0.04231 0.05240 0.05478 Eigenvalues --- 0.07146 0.07957 0.08838 0.10150 0.10578 Eigenvalues --- 0.15059 0.15986 0.16012 0.16092 0.16136 Eigenvalues --- 0.22019 0.22711 0.22934 0.23660 0.25877 Eigenvalues --- 0.32846 0.34168 0.34779 0.34863 0.34980 Eigenvalues --- 0.35079 0.35455 0.35582 0.36182 0.36807 Eigenvalues --- 0.38559 0.39687 0.40783 0.47437 0.50205 Eigenvalues --- 0.53396 0.55706 0.57975 1.02635 2.32103 Eigenvalues --- 3.44019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-4.57424411D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45898 -0.45898 Iteration 1 RMS(Cart)= 0.01057725 RMS(Int)= 0.00041953 Iteration 2 RMS(Cart)= 0.00020652 RMS(Int)= 0.00012160 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65022 -0.00054 -0.00122 -0.00064 -0.00186 2.64836 R2 2.64056 -0.00024 0.00156 -0.00161 -0.00003 2.64052 R3 2.05813 -0.00006 -0.00024 -0.00018 -0.00042 2.05771 R4 2.63575 -0.00095 0.00216 -0.00352 -0.00137 2.63437 R5 2.05561 -0.00013 0.00052 -0.00064 -0.00011 2.05549 R6 2.66729 0.00018 -0.00065 -0.00213 -0.00268 2.66461 R7 2.77722 0.00098 -0.00026 0.00299 0.00274 2.77997 R8 2.63311 0.00026 0.00190 -0.00174 0.00015 2.63326 R9 2.78199 0.00063 -0.00430 -0.00005 -0.00426 2.77773 R10 2.65042 -0.00040 -0.00135 -0.00110 -0.00244 2.64798 R11 2.05468 0.00007 0.00011 0.00013 0.00024 2.05492 R12 2.05747 0.00006 -0.00025 0.00031 0.00006 2.05753 R13 2.09089 0.00027 0.00042 0.00186 0.00228 2.09317 R14 3.53782 -0.00040 0.00008 -0.01127 -0.01129 3.52653 R15 2.08703 0.00008 0.00137 0.00006 0.00143 2.08846 R16 3.50385 0.00191 0.00677 0.00484 0.01155 3.51539 R17 2.09705 -0.00019 -0.00157 -0.00062 -0.00219 2.09486 R18 2.08919 -0.00002 -0.00042 -0.00088 -0.00129 2.08790 R19 2.76681 0.00321 -0.00340 0.00342 0.00002 2.76683 R20 2.77243 0.00126 0.00119 0.00147 0.00267 2.77509 A1 2.10495 0.00000 -0.00039 -0.00052 -0.00090 2.10405 A2 2.08517 0.00010 0.00036 0.00093 0.00128 2.08645 A3 2.09307 -0.00010 0.00004 -0.00041 -0.00038 2.09269 A4 2.07822 0.00001 0.00027 -0.00045 -0.00021 2.07801 A5 2.09982 0.00014 0.00019 0.00083 0.00103 2.10085 A6 2.10514 -0.00015 -0.00045 -0.00038 -0.00083 2.10431 A7 2.09790 0.00047 0.00023 0.00204 0.00229 2.10019 A8 2.21304 -0.00064 -0.00165 -0.00110 -0.00264 2.21040 A9 1.97220 0.00017 0.00141 -0.00091 0.00036 1.97256 A10 2.10604 -0.00065 -0.00097 -0.00174 -0.00273 2.10331 A11 1.97350 0.00000 0.00144 -0.00004 0.00133 1.97483 A12 2.20354 0.00065 -0.00042 0.00183 0.00146 2.20501 A13 2.07558 0.00011 0.00073 0.00084 0.00155 2.07714 A14 2.10718 -0.00017 -0.00144 -0.00126 -0.00269 2.10449 A15 2.10042 0.00006 0.00071 0.00042 0.00113 2.10155 A16 2.10365 0.00006 0.00016 -0.00018 -0.00001 2.10364 A17 2.09393 -0.00017 -0.00058 -0.00049 -0.00108 2.09286 A18 2.08560 0.00011 0.00042 0.00067 0.00108 2.08668 A19 1.97987 -0.00052 -0.00510 -0.00331 -0.00826 1.97161 A20 1.93965 0.00006 0.00440 0.00132 0.00537 1.94502 A21 1.96259 -0.00012 0.00132 -0.00506 -0.00374 1.95885 A22 1.89813 0.00032 -0.00249 0.00201 -0.00031 1.89781 A23 1.79672 0.00002 0.00126 0.00122 0.00241 1.79914 A24 1.87913 0.00028 0.00047 0.00429 0.00482 1.88395 A25 1.94803 -0.00039 0.00314 -0.00276 0.00007 1.94810 A26 1.96367 0.00025 0.00141 0.00218 0.00364 1.96731 A27 1.96136 0.00002 0.00250 -0.00265 -0.00003 1.96133 A28 1.90451 -0.00005 -0.00643 -0.00057 -0.00690 1.89760 A29 1.89404 0.00003 -0.00609 -0.00238 -0.00839 1.88565 A30 1.78435 0.00018 0.00506 0.00680 0.01174 1.79608 A31 1.51667 0.00009 0.00002 0.00041 0.00034 1.51701 A32 1.49949 0.00105 -0.00214 0.00282 0.00119 1.50068 A33 3.02229 -0.00015 -0.00193 -0.00019 -0.00246 3.01982 A34 3.00343 0.00129 0.00148 0.00463 0.00558 3.00902 A35 1.51553 -0.00024 -0.00307 -0.00110 -0.00432 1.51122 A36 1.74836 -0.00087 0.00573 -0.00184 0.00354 1.75190 D1 -0.00274 -0.00003 0.00045 -0.00175 -0.00131 -0.00404 D2 3.14089 0.00002 -0.00120 0.00243 0.00124 -3.14106 D3 3.13884 -0.00003 0.00064 -0.00233 -0.00170 3.13714 D4 -0.00072 0.00002 -0.00101 0.00185 0.00085 0.00013 D5 -0.00261 0.00003 0.00117 0.00070 0.00186 -0.00075 D6 3.13928 0.00001 0.00099 0.00029 0.00128 3.14056 D7 3.13900 0.00003 0.00098 0.00128 0.00225 3.14125 D8 -0.00230 0.00001 0.00080 0.00087 0.00168 -0.00062 D9 0.00613 0.00000 -0.00152 0.00100 -0.00051 0.00562 D10 3.13717 0.00001 -0.00405 0.00449 0.00047 3.13764 D11 -3.13750 -0.00005 0.00013 -0.00319 -0.00306 -3.14056 D12 -0.00647 -0.00004 -0.00240 0.00030 -0.00208 -0.00854 D13 -0.00429 0.00004 0.00102 0.00082 0.00182 -0.00246 D14 3.12311 0.00012 0.00356 0.00429 0.00779 3.13091 D15 -3.13670 0.00003 0.00323 -0.00221 0.00099 -3.13571 D16 -0.00930 0.00011 0.00577 0.00126 0.00696 -0.00234 D17 -0.73099 0.00018 -0.02096 0.00088 -0.02014 -0.75114 D18 -2.87612 0.00009 -0.01729 -0.00033 -0.01771 -2.89383 D19 1.29907 -0.00022 -0.02188 -0.00328 -0.02512 1.27394 D20 2.40069 0.00020 -0.02334 0.00417 -0.01921 2.38148 D21 0.25556 0.00011 -0.01967 0.00296 -0.01677 0.23878 D22 -1.85244 -0.00021 -0.02426 0.00002 -0.02419 -1.87663 D23 -0.00106 -0.00004 0.00059 -0.00187 -0.00128 -0.00234 D24 3.14137 0.00004 -0.00056 0.00228 0.00171 -3.14010 D25 -3.12646 -0.00013 -0.00233 -0.00581 -0.00809 -3.13455 D26 0.01597 -0.00004 -0.00348 -0.00166 -0.00509 0.01088 D27 -0.24428 -0.00007 0.01151 -0.00340 0.00811 -0.23617 D28 -2.39216 0.00010 0.01654 -0.00220 0.01442 -2.37774 D29 1.88820 -0.00031 0.00771 -0.01046 -0.00277 1.88543 D30 2.88217 0.00000 0.01422 0.00027 0.01445 2.89662 D31 0.73430 0.00017 0.01924 0.00147 0.02076 0.75506 D32 -1.26853 -0.00024 0.01041 -0.00679 0.00357 -1.26496 D33 0.00448 0.00001 -0.00167 0.00111 -0.00055 0.00393 D34 -3.13741 0.00002 -0.00149 0.00152 0.00003 -3.13738 D35 -3.13794 -0.00007 -0.00053 -0.00303 -0.00354 -3.14148 D36 0.00335 -0.00006 -0.00036 -0.00262 -0.00296 0.00039 D37 -0.32106 -0.00010 0.02203 -0.00411 0.01784 -0.30323 D38 2.87850 -0.00070 0.01491 -0.00816 0.00706 2.88556 D39 -0.73218 0.00021 0.04835 0.00652 0.05490 -0.67727 D40 -2.51255 0.00029 0.02727 -0.00224 0.02489 -2.48766 D41 0.68701 -0.00031 0.02015 -0.00629 0.01412 0.70113 D42 -2.92367 0.00059 0.05358 0.00839 0.06196 -2.86171 D43 1.83540 -0.00002 0.02676 -0.00668 0.01990 1.85530 D44 -1.24822 -0.00062 0.01963 -0.01073 0.00912 -1.23910 D45 1.42429 0.00028 0.05307 0.00396 0.05697 1.48126 D46 0.31674 0.00013 -0.01887 0.00437 -0.01446 0.30228 D47 0.74977 -0.00031 -0.07108 -0.01240 -0.08350 0.66627 D48 -2.87251 0.00011 -0.01691 0.00546 -0.01128 -2.88379 D49 2.49794 0.00015 -0.01951 0.00483 -0.01474 2.48321 D50 2.93097 -0.00030 -0.07172 -0.01195 -0.08378 2.84720 D51 -0.69131 0.00012 -0.01755 0.00591 -0.01156 -0.70286 D52 -1.85400 0.00036 -0.01988 0.01129 -0.00856 -1.86256 D53 -1.42097 -0.00009 -0.07209 -0.00549 -0.07760 -1.49857 D54 1.23994 0.00033 -0.01792 0.01237 -0.00538 1.23455 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.049751 0.001800 NO RMS Displacement 0.010741 0.001200 NO Predicted change in Energy=-7.781725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.445266 0.545166 -0.122166 2 6 0 -2.486199 1.528612 0.155490 3 6 0 -1.209513 1.135893 0.554517 4 6 0 -0.888798 -0.232375 0.669543 5 6 0 -1.842799 -1.208623 0.389255 6 6 0 -3.126820 -0.810398 -0.005986 7 1 0 0.029325 2.861908 0.168901 8 1 0 -4.446196 0.843162 -0.430424 9 1 0 -2.737471 2.582998 0.064562 10 6 0 -0.080624 2.020783 0.881169 11 6 0 0.501039 -0.467057 1.086570 12 1 0 -1.597060 -2.264106 0.478937 13 1 0 -3.880309 -1.565702 -0.223358 14 16 0 1.528289 1.077658 0.947989 15 1 0 0.991743 -1.274019 0.506125 16 1 0 0.571998 -0.832987 2.126665 17 1 0 -0.216646 2.531173 1.851935 18 8 0 2.179468 2.388193 0.901319 19 8 0 2.701400 0.203877 1.077831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401453 0.000000 3 C 2.409450 1.394051 0.000000 4 C 2.786916 2.432492 1.410052 0.000000 5 C 2.430067 2.821536 2.434156 1.393463 0.000000 6 C 1.397304 2.430522 2.788957 2.408152 1.401253 7 H 4.186263 2.847055 2.159294 3.266218 4.485825 8 H 1.088892 2.157482 3.395868 3.875795 3.414583 9 H 2.165318 1.087720 2.160747 3.421976 3.909253 10 C 3.808535 2.560397 1.471095 2.403051 3.711644 11 C 4.249584 3.711226 2.403854 1.469910 2.555336 12 H 3.416021 3.908951 3.422849 2.160069 1.087417 13 H 2.157606 3.414945 3.877738 3.394727 2.157371 14 S 5.115176 4.116737 2.766545 2.763337 4.111386 15 H 4.836448 4.480375 3.264283 2.155959 2.837704 16 H 4.805721 4.337655 3.085761 2.148922 2.998490 17 H 4.273790 3.005648 2.148461 3.080104 4.332422 18 O 6.006822 4.802457 3.629562 4.041702 5.420141 19 O 6.272000 5.432939 4.054350 3.639580 4.808227 6 7 8 9 10 6 C 0.000000 7 H 4.845376 0.000000 8 H 2.157582 4.946192 0.000000 9 H 3.416388 2.782775 2.488329 0.000000 10 C 4.252286 1.107658 4.708002 2.835801 0.000000 11 C 3.804330 3.485203 5.337891 4.564569 2.563176 12 H 2.165314 5.386769 4.312729 4.996666 4.563074 13 H 1.088797 5.919699 2.483089 4.312851 5.340455 14 S 5.113205 2.457116 6.135918 4.609035 1.866160 15 H 4.176094 4.259796 5.910225 5.383177 3.485161 16 H 4.269657 4.216585 5.876262 5.183996 3.181380 17 H 4.804902 1.732769 5.093882 3.090622 1.105164 18 O 6.261860 2.320336 6.932538 4.991433 2.289850 19 O 6.014281 3.877018 7.332916 6.022313 3.328586 11 12 13 14 15 11 C 0.000000 12 H 2.828537 0.000000 13 H 4.703099 2.488818 0.000000 14 S 1.860267 4.599478 6.132890 0.000000 15 H 1.108555 2.771806 4.934989 2.452245 0.000000 16 H 1.104870 3.076999 5.087487 2.440150 1.731139 17 H 3.176514 5.175459 5.874832 2.444305 4.213181 18 O 3.317212 6.007034 7.322505 1.464143 3.870228 19 O 2.300396 4.992632 6.938545 1.468517 2.331084 16 17 18 19 16 H 0.000000 17 H 3.466268 0.000000 18 O 3.802819 2.581759 0.000000 19 O 2.590269 3.811895 2.252733 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 3.197011 -0.695236 -0.136380 2 6 0 1.997497 -1.410124 -0.017343 3 6 0 0.800172 -0.707486 0.109514 4 6 0 0.798686 0.702564 0.110789 5 6 0 1.992134 1.411401 -0.011565 6 6 0 3.194458 0.702062 -0.133078 7 1 0 -0.722037 -2.133140 -0.449897 8 1 0 4.137241 -1.236132 -0.231698 9 1 0 2.002999 -2.497828 -0.019760 10 6 0 -0.546846 -1.284282 0.239780 11 6 0 -0.547461 1.278894 0.238719 12 1 0 1.992399 2.498816 -0.009323 13 1 0 4.132590 1.246944 -0.225230 14 16 0 -1.869689 0.001156 -0.043574 15 1 0 -0.717923 2.126651 -0.454926 16 1 0 -0.717626 1.733890 1.231070 17 1 0 -0.715346 -1.732374 1.235876 18 8 0 -2.794169 -1.127103 -0.170403 19 8 0 -2.804728 1.125595 -0.177289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6739475 0.6509341 0.5308655 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 338.2437360037 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000039 0.000209 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.119267995532E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0003 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 -0.000167133 0.000110016 -0.000065933 2 6 0.000003287 0.000573786 0.000051688 3 6 -0.000627222 0.000501206 -0.000449727 4 6 -0.000646790 -0.000484390 -0.000131848 5 6 -0.000306513 -0.000576309 -0.000137223 6 6 -0.000310307 -0.000120296 -0.000085746 7 1 -0.000342493 0.000128330 0.000112273 8 1 -0.000074562 -0.000024492 -0.000033603 9 1 0.000046715 -0.000011877 -0.000005279 10 6 -0.000570610 -0.000344681 -0.000942342 11 6 0.001722735 -0.000895262 -0.000872886 12 1 0.000013534 -0.000137067 -0.000023022 13 1 -0.000115578 -0.000036722 -0.000051589 14 16 -0.000119252 -0.000145892 0.007168515 15 1 -0.000092723 -0.000281170 0.000219230 16 1 -0.000199218 -0.000251625 0.000139186 17 1 -0.000112232 0.000110046 -0.000274247 18 8 0.002473473 0.002038125 -0.002217374 19 8 -0.000575110 -0.000151724 -0.002400071 ------------------------------------------------------------------- Cartesian Forces: Max 0.007168515 RMS 0.001196465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002995057 RMS 0.000520847 Search for a local minimum. Step number 22 out of a maximum of 114 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 20 21 22 DE= -1.10D-04 DEPred=-7.78D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 3.5076D+00 5.7861D-01 Trust test= 1.42D+00 RLast= 1.93D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.00115 0.01183 0.01603 0.01675 0.01768 Eigenvalues --- 0.01847 0.02027 0.02057 0.02129 0.02271 Eigenvalues --- 0.02396 0.02627 0.04077 0.05246 0.05643 Eigenvalues --- 0.07120 0.08059 0.08864 0.10241 0.10627 Eigenvalues --- 0.15012 0.15996 0.16013 0.16096 0.16158 Eigenvalues --- 0.22012 0.22746 0.22995 0.23114 0.25856 Eigenvalues --- 0.32620 0.33984 0.34788 0.34854 0.34952 Eigenvalues --- 0.35093 0.35453 0.35518 0.36148 0.36848 Eigenvalues --- 0.38892 0.40485 0.41115 0.47055 0.48747 Eigenvalues --- 0.52852 0.55921 0.59013 1.05855 2.42077 Eigenvalues --- 3.47120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-2.98361557D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40379 -0.31334 -0.09045 Iteration 1 RMS(Cart)= 0.00497513 RMS(Int)= 0.00022221 Iteration 2 RMS(Cart)= 0.00009956 RMS(Int)= 0.00008635 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64836 0.00034 -0.00099 0.00137 0.00039 2.64875 R2 2.64052 0.00040 0.00029 0.00144 0.00174 2.64226 R3 2.05771 0.00007 -0.00022 0.00025 0.00004 2.05774 R4 2.63437 0.00018 -0.00013 0.00223 0.00210 2.63647 R5 2.05549 -0.00002 0.00006 0.00007 0.00012 2.05562 R6 2.66461 0.00113 -0.00121 0.00211 0.00098 2.66559 R7 2.77997 0.00059 0.00106 0.00121 0.00227 2.78224 R8 2.63326 0.00095 0.00043 0.00180 0.00223 2.63550 R9 2.77773 0.00185 -0.00257 0.00063 -0.00188 2.77585 R10 2.64798 0.00058 -0.00125 0.00085 -0.00039 2.64759 R11 2.05492 0.00013 0.00012 0.00044 0.00056 2.05548 R12 2.05753 0.00012 -0.00002 0.00042 0.00040 2.05793 R13 2.09317 -0.00001 0.00100 0.00067 0.00168 2.09485 R14 3.52653 0.00106 -0.00454 -0.00483 -0.00945 3.51709 R15 2.08846 -0.00018 0.00085 -0.00107 -0.00023 2.08823 R16 3.51539 0.00122 0.00600 0.00055 0.00650 3.52190 R17 2.09486 0.00005 -0.00119 -0.00019 -0.00139 2.09348 R18 2.08790 0.00020 -0.00060 -0.00010 -0.00070 2.08720 R19 2.76683 0.00300 -0.00066 0.00235 0.00169 2.76852 R20 2.77509 -0.00058 0.00131 -0.00102 0.00030 2.77539 A1 2.10405 0.00013 -0.00044 0.00028 -0.00016 2.10389 A2 2.08645 -0.00002 0.00059 0.00002 0.00060 2.08704 A3 2.09269 -0.00011 -0.00015 -0.00029 -0.00044 2.09225 A4 2.07801 -0.00003 -0.00003 -0.00075 -0.00079 2.07722 A5 2.10085 0.00005 0.00045 0.00020 0.00065 2.10150 A6 2.10431 -0.00003 -0.00042 0.00056 0.00015 2.10446 A7 2.10019 0.00020 0.00097 0.00050 0.00148 2.10167 A8 2.21040 -0.00038 -0.00139 -0.00010 -0.00144 2.20896 A9 1.97256 0.00018 0.00042 -0.00040 -0.00003 1.97253 A10 2.10331 -0.00033 -0.00129 -0.00041 -0.00172 2.10159 A11 1.97483 -0.00016 0.00082 -0.00120 -0.00039 1.97444 A12 2.20501 0.00049 0.00051 0.00162 0.00214 2.20715 A13 2.07714 -0.00008 0.00077 -0.00010 0.00067 2.07780 A14 2.10449 0.00007 -0.00137 0.00026 -0.00111 2.10337 A15 2.10155 0.00001 0.00060 -0.00014 0.00045 2.10201 A16 2.10364 0.00010 0.00003 0.00051 0.00054 2.10419 A17 2.09286 -0.00011 -0.00055 -0.00032 -0.00088 2.09198 A18 2.08668 0.00001 0.00052 -0.00018 0.00033 2.08702 A19 1.97161 -0.00035 -0.00434 -0.00144 -0.00567 1.96594 A20 1.94502 0.00003 0.00304 0.00021 0.00307 1.94809 A21 1.95885 0.00009 -0.00125 -0.00007 -0.00137 1.95749 A22 1.89781 0.00027 -0.00062 0.00071 0.00015 1.89796 A23 1.79914 -0.00014 0.00122 -0.00050 0.00068 1.79982 A24 1.88395 0.00011 0.00204 0.00117 0.00326 1.88721 A25 1.94810 -0.00030 0.00065 -0.00079 -0.00033 1.94777 A26 1.96731 0.00004 0.00175 0.00030 0.00207 1.96939 A27 1.96133 -0.00010 0.00048 -0.00196 -0.00141 1.95992 A28 1.89760 0.00026 -0.00406 0.00160 -0.00241 1.89519 A29 1.88565 0.00032 -0.00459 0.00055 -0.00397 1.88168 A30 1.79608 -0.00017 0.00574 0.00049 0.00617 1.80225 A31 1.51701 0.00022 0.00014 0.00066 0.00082 1.51782 A32 1.50068 0.00148 0.00006 0.00092 0.00129 1.50197 A33 3.01982 0.00014 -0.00137 0.00151 -0.00010 3.01973 A34 3.00902 0.00183 0.00255 0.00242 0.00464 3.01366 A35 1.51122 -0.00010 -0.00235 0.00013 -0.00235 1.50887 A36 1.75190 -0.00156 0.00256 -0.00146 0.00081 1.75272 D1 -0.00404 0.00001 -0.00044 0.00210 0.00166 -0.00238 D2 -3.14106 -0.00002 0.00026 -0.00130 -0.00103 3.14110 D3 3.13714 0.00002 -0.00056 0.00249 0.00193 3.13907 D4 0.00013 -0.00001 0.00014 -0.00092 -0.00077 -0.00064 D5 -0.00075 0.00000 0.00098 0.00029 0.00127 0.00052 D6 3.14056 0.00001 0.00071 0.00055 0.00126 -3.14136 D7 3.14125 -0.00001 0.00110 -0.00009 0.00101 -3.14093 D8 -0.00062 0.00000 0.00083 0.00016 0.00100 0.00038 D9 0.00562 -0.00002 -0.00051 -0.00274 -0.00325 0.00238 D10 3.13764 -0.00005 -0.00061 -0.00176 -0.00234 3.13530 D11 -3.14056 0.00001 -0.00121 0.00067 -0.00055 -3.14111 D12 -0.00854 -0.00002 -0.00131 0.00165 0.00036 -0.00818 D13 -0.00246 0.00001 0.00094 0.00100 0.00194 -0.00053 D14 3.13091 0.00002 0.00385 0.00173 0.00555 3.13646 D15 -3.13571 0.00004 0.00103 0.00015 0.00115 -3.13456 D16 -0.00234 0.00004 0.00395 0.00088 0.00477 0.00243 D17 -0.75114 0.00017 -0.01226 0.00119 -0.01109 -0.76223 D18 -2.89383 0.00005 -0.01056 0.00117 -0.00942 -2.90324 D19 1.27394 -0.00018 -0.01446 -0.00044 -0.01487 1.25907 D20 2.38148 0.00014 -0.01236 0.00211 -0.01023 2.37124 D21 0.23878 0.00002 -0.01065 0.00209 -0.00856 0.23023 D22 -1.87663 -0.00021 -0.01455 0.00048 -0.01401 -1.89064 D23 -0.00234 0.00000 -0.00040 0.00139 0.00100 -0.00134 D24 -3.14010 -0.00002 0.00058 -0.00154 -0.00096 -3.14106 D25 -3.13455 0.00000 -0.00372 0.00057 -0.00312 -3.13767 D26 0.01088 -0.00002 -0.00274 -0.00235 -0.00508 0.00580 D27 -0.23617 -0.00005 0.00554 -0.00302 0.00249 -0.23369 D28 -2.37774 -0.00018 0.00908 -0.00475 0.00436 -2.37337 D29 1.88543 0.00008 0.00040 -0.00428 -0.00390 1.88153 D30 2.89662 -0.00005 0.00864 -0.00225 0.00634 2.90297 D31 0.75506 -0.00018 0.01218 -0.00398 0.00822 0.76328 D32 -1.26496 0.00008 0.00349 -0.00351 -0.00005 -1.26500 D33 0.00393 -0.00001 -0.00055 -0.00204 -0.00259 0.00135 D34 -3.13738 -0.00002 -0.00028 -0.00229 -0.00258 -3.13996 D35 -3.14148 0.00001 -0.00153 0.00089 -0.00064 3.14106 D36 0.00039 0.00000 -0.00127 0.00063 -0.00063 -0.00024 D37 -0.30323 -0.00010 0.01154 -0.00328 0.00818 -0.29504 D38 2.88556 -0.00079 0.00579 -0.00593 0.00017 2.88573 D39 -0.67727 0.00012 0.03170 0.01049 0.04222 -0.63505 D40 -2.48766 0.00013 0.01543 -0.00209 0.01320 -2.47446 D41 0.70113 -0.00056 0.00967 -0.00475 0.00519 0.70631 D42 -2.86171 0.00035 0.03558 0.01167 0.04723 -2.81447 D43 1.85530 0.00010 0.01331 -0.00242 0.01073 1.86603 D44 -1.23910 -0.00058 0.00755 -0.00508 0.00272 -1.23638 D45 1.48126 0.00033 0.03346 0.01134 0.04477 1.52602 D46 0.30228 0.00004 -0.00956 0.00372 -0.00578 0.29651 D47 0.66627 -0.00021 -0.04772 -0.01074 -0.05847 0.60780 D48 -2.88379 0.00012 -0.00788 0.00583 -0.00193 -2.88572 D49 2.48321 0.00007 -0.00980 0.00472 -0.00509 2.47812 D50 2.84720 -0.00018 -0.04796 -0.00975 -0.05779 2.78941 D51 -0.70286 0.00014 -0.00812 0.00683 -0.00124 -0.70411 D52 -1.86256 0.00015 -0.00738 0.00633 -0.00103 -1.86359 D53 -1.49857 -0.00010 -0.04554 -0.00814 -0.05372 -1.55229 D54 1.23455 0.00022 -0.00570 0.00844 0.00282 1.23737 Item Value Threshold Converged? Maximum Force 0.002995 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.022189 0.001800 NO RMS Displacement 0.005060 0.001200 NO Predicted change in Energy=-4.017934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446609 0.546257 -0.118704 2 6 0 -2.486830 1.528966 0.160132 3 6 0 -1.208248 1.133599 0.554326 4 6 0 -0.887080 -0.235269 0.667256 5 6 0 -1.843911 -1.210401 0.386850 6 6 0 -3.127733 -0.810499 -0.006604 7 1 0 0.031843 2.853338 0.157159 8 1 0 -4.448114 0.844593 -0.424824 9 1 0 -2.737188 2.583854 0.071757 10 6 0 -0.077455 2.018895 0.878707 11 6 0 0.501290 -0.469506 1.085911 12 1 0 -1.598197 -2.266420 0.473869 13 1 0 -3.881985 -1.564710 -0.226169 14 16 0 1.527955 1.080448 0.955508 15 1 0 0.996590 -1.271172 0.503436 16 1 0 0.569439 -0.833361 2.126528 17 1 0 -0.218492 2.538523 1.843701 18 8 0 2.179963 2.391344 0.902877 19 8 0 2.700322 0.205675 1.087159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401657 0.000000 3 C 2.410021 1.395162 0.000000 4 C 2.789212 2.434933 1.410568 0.000000 5 C 2.431064 2.822920 2.434430 1.394645 0.000000 6 C 1.398226 2.431389 2.789011 2.409461 1.401045 7 H 4.183103 2.845643 2.157097 3.262532 4.481649 8 H 1.088911 2.158049 3.396909 3.878106 3.415214 9 H 2.165954 1.087786 2.161891 3.424175 3.910703 10 C 3.809815 2.561537 1.472299 2.404467 3.713575 11 C 4.250738 3.712118 2.403133 1.468915 2.556868 12 H 3.417443 3.910633 3.423253 2.160708 1.087715 13 H 2.158074 3.415629 3.878004 3.396333 2.157562 14 S 5.117185 4.117316 2.765968 2.765248 4.115925 15 H 4.840674 4.482505 3.262948 2.155956 2.843542 16 H 4.803442 4.334522 3.082357 2.146774 2.998816 17 H 4.270936 2.999828 2.148468 3.086253 4.338067 18 O 6.008850 4.803574 3.630893 4.044919 5.424980 19 O 6.273345 5.432957 4.052390 3.638709 4.811003 6 7 8 9 10 6 C 0.000000 7 H 4.840810 0.000000 8 H 2.158158 4.944064 0.000000 9 H 3.417646 2.783424 2.489757 0.000000 10 C 4.253639 1.108545 4.709654 2.836288 0.000000 11 C 3.805216 3.481990 5.339080 4.565004 2.563204 12 H 2.165650 5.382309 4.313708 4.998415 4.565136 13 H 1.089009 5.914739 2.482883 4.313920 5.342043 14 S 5.116324 2.453335 6.137943 4.607895 1.861162 15 H 4.181196 4.249969 5.914637 5.384114 3.481227 16 H 4.268472 4.214164 5.873735 5.180080 3.179763 17 H 4.806585 1.733839 5.089726 3.079882 1.105042 18 O 6.265029 2.320335 6.934453 4.990611 2.288064 19 O 6.016240 3.872441 7.334469 6.021071 3.323741 11 12 13 14 15 11 C 0.000000 12 H 2.830430 0.000000 13 H 4.704692 2.489606 0.000000 14 S 1.863707 4.605032 6.136830 0.000000 15 H 1.107821 2.779264 4.941557 2.452924 0.000000 16 H 1.104499 3.079542 5.087753 2.439817 1.734521 17 H 3.184426 5.183387 5.877250 2.442324 4.217406 18 O 3.322034 6.012762 7.326140 1.465037 3.869619 19 O 2.300351 4.996462 6.941604 1.468673 2.329058 16 17 18 19 16 H 0.000000 17 H 3.474252 0.000000 18 O 3.806551 2.580580 0.000000 19 O 2.588541 3.812349 2.254303 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 3.197552 -0.698283 -0.132050 2 6 0 1.996755 -1.411417 -0.013019 3 6 0 0.799487 -0.705389 0.107609 4 6 0 0.799010 0.705179 0.106686 5 6 0 1.995475 1.411502 -0.014195 6 6 0 3.196523 0.699942 -0.132907 7 1 0 -0.720758 -2.124623 -0.464839 8 1 0 4.137587 -1.240080 -0.224342 9 1 0 2.000095 -2.499199 -0.013066 10 6 0 -0.549513 -1.281450 0.234166 11 6 0 -0.545875 1.281751 0.235366 12 1 0 1.997083 2.499216 -0.014603 13 1 0 4.135955 1.242802 -0.226240 14 16 0 -1.870882 0.000307 -0.039700 15 1 0 -0.720476 2.125344 -0.461149 16 1 0 -0.714493 1.734271 1.228700 17 1 0 -0.715508 -1.739980 1.225788 18 8 0 -2.795772 -1.127997 -0.173274 19 8 0 -2.804462 1.126289 -0.172347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6738713 0.6505066 0.5304470 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 338.1952758588 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000005 0.000224 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.118753552509E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0003 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 0.000395508 -0.000177652 0.000138301 2 6 0.000672515 -0.000249022 -0.000005360 3 6 -0.000900361 0.000301433 -0.000347489 4 6 -0.002303131 0.000026930 -0.000478967 5 6 0.000386483 -0.000064411 -0.000148830 6 6 -0.000335416 0.000468612 -0.000063919 7 1 -0.000225425 0.000158741 0.000378707 8 1 -0.000001569 -0.000020986 0.000002216 9 1 0.000068298 -0.000141982 0.000060179 10 6 -0.002150574 -0.000138522 -0.001182349 11 6 0.002303808 0.000020556 -0.000587651 12 1 -0.000055939 0.000028545 0.000002307 13 1 -0.000021726 0.000035018 0.000012765 14 16 0.000731998 -0.001105219 0.005733935 15 1 -0.000099973 -0.000538471 0.000287788 16 1 -0.000083887 -0.000654490 0.000129370 17 1 -0.000077996 0.000233863 -0.000183179 18 8 0.002465682 0.001371281 -0.001876908 19 8 -0.000768296 0.000445777 -0.001870916 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733935 RMS 0.001116670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391771 RMS 0.000528770 Search for a local minimum. Step number 23 out of a maximum of 114 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 21 22 23 DE= -5.14D-05 DEPred=-4.02D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 3.5076D+00 3.9743D-01 Trust test= 1.28D+00 RLast= 1.32D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00106 0.01138 0.01368 0.01617 0.01700 Eigenvalues --- 0.01843 0.02049 0.02058 0.02084 0.02202 Eigenvalues --- 0.02368 0.02565 0.03996 0.05336 0.05931 Eigenvalues --- 0.07123 0.08128 0.09006 0.10381 0.10880 Eigenvalues --- 0.15271 0.15999 0.16014 0.16104 0.16220 Eigenvalues --- 0.22025 0.22762 0.22917 0.23428 0.26006 Eigenvalues --- 0.32109 0.33855 0.34800 0.34833 0.34945 Eigenvalues --- 0.35095 0.35451 0.35468 0.36184 0.36831 Eigenvalues --- 0.39288 0.41007 0.42385 0.45752 0.50298 Eigenvalues --- 0.52797 0.55949 0.59693 1.06974 2.47564 Eigenvalues --- 3.35998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-2.45939836D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45173 -0.11938 -0.52850 0.19616 Iteration 1 RMS(Cart)= 0.00280870 RMS(Int)= 0.00014529 Iteration 2 RMS(Cart)= 0.00005079 RMS(Int)= 0.00004956 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64875 -0.00032 0.00008 -0.00017 -0.00009 2.64865 R2 2.64226 -0.00045 0.00011 -0.00079 -0.00069 2.64158 R3 2.05774 0.00000 -0.00002 -0.00007 -0.00010 2.05765 R4 2.63647 -0.00097 -0.00043 -0.00056 -0.00099 2.63548 R5 2.05562 -0.00016 -0.00021 -0.00026 -0.00046 2.05516 R6 2.66559 0.00022 -0.00017 -0.00051 -0.00066 2.66493 R7 2.78224 0.00004 0.00205 -0.00042 0.00163 2.78387 R8 2.63550 -0.00011 0.00025 -0.00004 0.00022 2.63571 R9 2.77585 0.00228 -0.00043 0.00072 0.00030 2.77615 R10 2.64759 0.00019 -0.00041 -0.00008 -0.00050 2.64709 R11 2.05548 -0.00004 0.00029 -0.00004 0.00024 2.05573 R12 2.05793 -0.00001 0.00031 -0.00010 0.00021 2.05814 R13 2.09485 -0.00015 0.00134 0.00016 0.00150 2.09634 R14 3.51709 0.00216 -0.00805 0.00071 -0.00734 3.50975 R15 2.08823 -0.00004 -0.00022 -0.00038 -0.00060 2.08763 R16 3.52190 0.00072 0.00388 -0.00072 0.00314 3.52504 R17 2.09348 0.00019 -0.00068 0.00005 -0.00063 2.09284 R18 2.08720 0.00033 -0.00057 0.00045 -0.00012 2.08709 R19 2.76852 0.00239 0.00222 0.00052 0.00275 2.77127 R20 2.77539 -0.00105 0.00051 -0.00146 -0.00095 2.77444 A1 2.10389 0.00011 -0.00020 0.00033 0.00012 2.10401 A2 2.08704 -0.00003 0.00054 -0.00008 0.00046 2.08750 A3 2.09225 -0.00008 -0.00034 -0.00024 -0.00058 2.09167 A4 2.07722 0.00011 -0.00054 0.00000 -0.00053 2.07669 A5 2.10150 -0.00001 0.00056 -0.00004 0.00051 2.10202 A6 2.10446 -0.00010 -0.00001 0.00004 0.00002 2.10448 A7 2.10167 0.00009 0.00133 -0.00037 0.00095 2.10262 A8 2.20896 -0.00040 -0.00082 0.00024 -0.00065 2.20831 A9 1.97253 0.00030 -0.00050 0.00013 -0.00030 1.97223 A10 2.10159 -0.00011 -0.00127 0.00059 -0.00069 2.10090 A11 1.97444 0.00001 -0.00035 -0.00053 -0.00081 1.97363 A12 2.20715 0.00009 0.00163 -0.00007 0.00150 2.20865 A13 2.07780 -0.00016 0.00051 -0.00049 0.00004 2.07784 A14 2.10337 0.00013 -0.00079 0.00058 -0.00021 2.10316 A15 2.10201 0.00003 0.00028 -0.00010 0.00017 2.10218 A16 2.10419 -0.00004 0.00018 -0.00007 0.00011 2.10430 A17 2.09198 -0.00002 -0.00051 -0.00001 -0.00052 2.09146 A18 2.08702 0.00006 0.00033 0.00008 0.00041 2.08743 A19 1.96594 -0.00019 -0.00312 0.00007 -0.00304 1.96290 A20 1.94809 -0.00004 0.00129 0.00084 0.00224 1.95033 A21 1.95749 0.00013 -0.00242 0.00076 -0.00174 1.95574 A22 1.89796 0.00021 0.00103 -0.00074 0.00019 1.89816 A23 1.79982 -0.00023 0.00057 -0.00130 -0.00074 1.79908 A24 1.88721 0.00012 0.00287 0.00018 0.00310 1.89031 A25 1.94777 -0.00030 -0.00147 0.00105 -0.00036 1.94741 A26 1.96939 0.00000 0.00154 -0.00049 0.00103 1.97042 A27 1.95992 -0.00012 -0.00171 -0.00083 -0.00258 1.95734 A28 1.89519 0.00031 -0.00063 0.00132 0.00065 1.89584 A29 1.88168 0.00050 -0.00198 0.00105 -0.00094 1.88074 A30 1.80225 -0.00035 0.00452 -0.00221 0.00236 1.80461 A31 1.51782 -0.00002 0.00047 -0.00055 0.00006 1.51789 A32 1.50197 0.00173 0.00189 0.00020 0.00206 1.50404 A33 3.01973 0.00002 -0.00004 0.00035 0.00031 3.02004 A34 3.01366 0.00180 0.00332 0.00046 0.00388 3.01754 A35 1.50887 0.00003 -0.00118 0.00013 -0.00112 1.50775 A36 1.75272 -0.00171 -0.00091 0.00044 -0.00055 1.75216 D1 -0.00238 -0.00003 0.00013 -0.00066 -0.00053 -0.00291 D2 3.14110 0.00001 0.00046 -0.00016 0.00030 3.14140 D3 3.13907 -0.00003 0.00003 -0.00036 -0.00032 3.13875 D4 -0.00064 0.00001 0.00037 0.00014 0.00051 -0.00012 D5 0.00052 -0.00001 0.00069 0.00003 0.00073 0.00125 D6 -3.14136 0.00000 0.00057 0.00027 0.00084 -3.14052 D7 -3.14093 -0.00001 0.00079 -0.00027 0.00052 -3.14040 D8 0.00038 0.00000 0.00067 -0.00004 0.00063 0.00101 D9 0.00238 0.00004 -0.00098 0.00032 -0.00070 0.00168 D10 3.13530 0.00000 0.00083 -0.00112 -0.00028 3.13503 D11 -3.14111 0.00000 -0.00132 -0.00019 -0.00153 3.14055 D12 -0.00818 -0.00004 0.00050 -0.00162 -0.00111 -0.00929 D13 -0.00053 -0.00001 0.00105 0.00067 0.00174 0.00121 D14 3.13646 -0.00003 0.00358 -0.00014 0.00348 3.13994 D15 -3.13456 0.00003 -0.00053 0.00192 0.00138 -3.13318 D16 0.00243 0.00001 0.00200 0.00112 0.00312 0.00555 D17 -0.76223 0.00017 -0.00275 -0.00150 -0.00421 -0.76644 D18 -2.90324 0.00007 -0.00275 -0.00121 -0.00389 -2.90713 D19 1.25907 -0.00015 -0.00571 -0.00260 -0.00827 1.25080 D20 2.37124 0.00013 -0.00103 -0.00284 -0.00381 2.36743 D21 0.23023 0.00003 -0.00104 -0.00256 -0.00349 0.22674 D22 -1.89064 -0.00019 -0.00400 -0.00394 -0.00787 -1.89851 D23 -0.00134 -0.00003 -0.00023 -0.00129 -0.00152 -0.00287 D24 -3.14106 0.00001 0.00037 -0.00040 -0.00002 -3.14108 D25 -3.13767 -0.00001 -0.00310 -0.00037 -0.00351 -3.14118 D26 0.00580 0.00003 -0.00250 0.00052 -0.00201 0.00379 D27 -0.23369 -0.00012 -0.00110 0.00069 -0.00047 -0.23416 D28 -2.37337 -0.00030 -0.00030 -0.00148 -0.00182 -2.37519 D29 1.88153 0.00022 -0.00598 0.00222 -0.00377 1.87775 D30 2.90297 -0.00014 0.00159 -0.00018 0.00139 2.90436 D31 0.76328 -0.00032 0.00239 -0.00234 0.00004 0.76332 D32 -1.26500 0.00020 -0.00329 0.00135 -0.00191 -1.26691 D33 0.00135 0.00004 -0.00064 0.00095 0.00030 0.00165 D34 -3.13996 0.00003 -0.00052 0.00071 0.00020 -3.13976 D35 3.14106 0.00001 -0.00124 0.00006 -0.00120 3.13987 D36 -0.00024 0.00000 -0.00112 -0.00018 -0.00130 -0.00154 D37 -0.29504 -0.00013 0.00021 0.00246 0.00261 -0.29243 D38 2.88573 -0.00070 -0.00395 -0.00011 -0.00386 2.88187 D39 -0.63505 0.00009 0.01666 0.02106 0.03773 -0.59733 D40 -2.47446 -0.00001 0.00258 0.00232 0.00482 -2.46965 D41 0.70631 -0.00058 -0.00158 -0.00024 -0.00165 0.70466 D42 -2.81447 0.00021 0.01903 0.02092 0.03993 -2.77454 D43 1.86603 0.00009 0.00003 0.00410 0.00406 1.87009 D44 -1.23638 -0.00048 -0.00413 0.00154 -0.00241 -1.23879 D45 1.52602 0.00032 0.01648 0.02270 0.03918 1.56520 D46 0.29651 0.00001 0.00065 -0.00183 -0.00112 0.29538 D47 0.60780 -0.00014 -0.02378 -0.02172 -0.04552 0.56229 D48 -2.88572 0.00005 0.00261 0.00042 0.00303 -2.88269 D49 2.47812 0.00003 0.00114 -0.00078 0.00042 2.47853 D50 2.78941 -0.00012 -0.02329 -0.02067 -0.04398 2.74543 D51 -0.70411 0.00007 0.00310 0.00147 0.00457 -0.69954 D52 -1.86359 0.00002 0.00519 -0.00221 0.00300 -1.86059 D53 -1.55229 -0.00013 -0.01925 -0.02210 -0.04139 -1.59369 D54 1.23737 0.00005 0.00714 0.00005 0.00715 1.24452 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.009397 0.001800 NO RMS Displacement 0.002848 0.001200 NO Predicted change in Energy=-2.706728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446347 0.546595 -0.116774 2 6 0 -2.486023 1.528619 0.162348 3 6 0 -1.207758 1.131794 0.554247 4 6 0 -0.886580 -0.236830 0.665745 5 6 0 -1.843957 -1.211131 0.383758 6 6 0 -3.127743 -0.810099 -0.007717 7 1 0 0.032873 2.849262 0.153057 8 1 0 -4.448312 0.845138 -0.421002 9 1 0 -2.735867 2.583604 0.076730 10 6 0 -0.075695 2.016981 0.878419 11 6 0 0.501342 -0.470231 1.086901 12 1 0 -1.598620 -2.267473 0.469536 13 1 0 -3.882758 -1.563379 -0.228406 14 16 0 1.527289 1.082435 0.959381 15 1 0 0.998819 -1.271531 0.506419 16 1 0 0.565181 -0.831564 2.128605 17 1 0 -0.220892 2.540862 1.840129 18 8 0 2.181383 2.393597 0.899318 19 8 0 2.699225 0.207506 1.088181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401608 0.000000 3 C 2.409151 1.394638 0.000000 4 C 2.788995 2.434837 1.410219 0.000000 5 C 2.430593 2.822676 2.433746 1.394759 0.000000 6 C 1.397863 2.431117 2.788027 2.409357 1.400780 7 H 4.180916 2.844120 2.156342 3.260706 4.479119 8 H 1.088861 2.158246 3.396244 3.877835 3.414461 9 H 2.166018 1.087541 2.161224 3.423689 3.910215 10 C 3.809690 2.561432 1.473162 2.404667 3.713778 11 C 4.250531 3.711407 2.402338 1.469073 2.558080 12 H 3.417138 3.910519 3.422713 2.160789 1.087844 13 H 2.157523 3.415262 3.877130 3.396516 2.157668 14 S 5.116863 4.115946 2.765330 2.766486 4.117899 15 H 4.842876 4.483675 3.263011 2.156553 2.846062 16 H 4.799313 4.329720 3.078424 2.145060 2.998752 17 H 4.267333 2.995063 2.147759 3.088348 4.339679 18 O 6.009593 4.803747 3.632836 4.047975 5.428005 19 O 6.271758 5.430405 4.050173 3.637840 4.811366 6 7 8 9 10 6 C 0.000000 7 H 4.838002 0.000000 8 H 2.157433 4.942376 0.000000 9 H 3.417297 2.782503 2.490476 0.000000 10 C 4.253541 1.109337 4.709723 2.835539 0.000000 11 C 3.805779 3.480022 5.338824 4.563537 2.561768 12 H 2.165624 5.379860 4.313021 4.998057 4.565416 13 H 1.089120 5.911775 2.481511 4.313460 5.342075 14 S 5.117254 2.450533 6.137554 4.605114 1.857280 15 H 4.183989 4.247216 5.917063 5.384661 3.479550 16 H 4.266383 4.211249 5.869152 5.174020 3.176145 17 H 4.805545 1.733701 5.085202 3.071889 1.104726 18 O 6.266834 2.319619 6.934972 4.989199 2.288379 19 O 6.015818 3.868172 7.332905 6.017399 3.319394 11 12 13 14 15 11 C 0.000000 12 H 2.832147 0.000000 13 H 4.705884 2.490012 0.000000 14 S 1.865368 4.607942 6.138386 0.000000 15 H 1.107486 2.782076 4.945193 2.454712 0.000000 16 H 1.104438 3.081619 5.086769 2.440518 1.735829 17 H 3.186794 5.186207 5.876470 2.441078 4.219101 18 O 3.325543 6.016536 7.328249 1.466490 3.871174 19 O 2.300004 4.997970 6.942041 1.468170 2.327526 16 17 18 19 16 H 0.000000 17 H 3.474822 0.000000 18 O 3.811158 2.584132 0.000000 19 O 2.591581 3.812749 2.254512 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 3.196697 -0.700256 -0.130161 2 6 0 1.995007 -1.411795 -0.011170 3 6 0 0.799258 -0.703828 0.107077 4 6 0 0.799900 0.706389 0.104803 5 6 0 1.997457 1.410874 -0.017303 6 6 0 3.197387 0.697601 -0.133899 7 1 0 -0.721075 -2.120043 -0.469755 8 1 0 4.136432 -1.242820 -0.220389 9 1 0 1.996616 -2.499332 -0.008649 10 6 0 -0.551283 -1.278630 0.232971 11 6 0 -0.544855 1.283128 0.235885 12 1 0 2.000441 2.498713 -0.018827 13 1 0 4.137898 1.238680 -0.228004 14 16 0 -1.871155 0.000000 -0.036344 15 1 0 -0.721334 2.127160 -0.459091 16 1 0 -0.710005 1.732385 1.231213 17 1 0 -0.714167 -1.742423 1.222307 18 8 0 -2.797460 -1.128075 -0.177766 19 8 0 -2.803008 1.126422 -0.171798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6748718 0.6504328 0.5304391 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 338.2043573585 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000018 0.000231 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.118352483354E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0003 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 0.000182355 0.000090119 0.000033054 2 6 0.000353823 -0.000177478 -0.000050181 3 6 -0.000172544 0.000627111 -0.000144678 4 6 -0.002209324 -0.000208213 -0.000540215 5 6 0.000765573 -0.000240076 0.000097363 6 6 -0.000494163 0.000176440 -0.000163508 7 1 -0.000170965 0.000086441 0.000525747 8 1 -0.000031902 0.000062625 -0.000008524 9 1 -0.000003454 -0.000022786 -0.000004512 10 6 -0.003063629 0.000301209 -0.001311888 11 6 0.002050983 0.000281015 -0.000252614 12 1 -0.000055295 0.000077850 -0.000039877 13 1 0.000027103 0.000006224 0.000037742 14 16 0.001511683 -0.001087868 0.004306929 15 1 -0.000055698 -0.000508642 0.000278317 16 1 0.000070407 -0.000792231 0.000084292 17 1 -0.000016876 0.000366413 0.000028050 18 8 0.001867593 0.000548874 -0.001518649 19 8 -0.000555670 0.000412974 -0.001356847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004306929 RMS 0.000975526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902037 RMS 0.000487427 Search for a local minimum. Step number 24 out of a maximum of 114 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 21 22 23 24 DE= -4.01D-05 DEPred=-2.71D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 3.5076D+00 3.1252D-01 Trust test= 1.48D+00 RLast= 1.04D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00104 0.00902 0.01132 0.01614 0.01700 Eigenvalues --- 0.01842 0.02045 0.02055 0.02070 0.02202 Eigenvalues --- 0.02351 0.02567 0.03943 0.05386 0.06197 Eigenvalues --- 0.07077 0.08169 0.09046 0.10381 0.10811 Eigenvalues --- 0.15673 0.16004 0.16020 0.16092 0.16313 Eigenvalues --- 0.22026 0.22752 0.22855 0.24072 0.26433 Eigenvalues --- 0.31931 0.34050 0.34803 0.34846 0.34989 Eigenvalues --- 0.35109 0.35434 0.35684 0.36035 0.36811 Eigenvalues --- 0.39423 0.40350 0.43372 0.46607 0.51061 Eigenvalues --- 0.55365 0.55546 0.59991 1.02586 2.50340 Eigenvalues --- 3.07702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.14525674D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.16002 -2.53827 -0.48773 1.14285 -0.27687 Iteration 1 RMS(Cart)= 0.00420932 RMS(Int)= 0.00014485 Iteration 2 RMS(Cart)= 0.00007977 RMS(Int)= 0.00006581 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64865 -0.00018 0.00052 0.00021 0.00075 2.64940 R2 2.64158 0.00001 -0.00117 0.00098 -0.00018 2.64139 R3 2.05765 0.00005 0.00000 0.00027 0.00027 2.05792 R4 2.63548 -0.00044 -0.00044 -0.00009 -0.00054 2.63494 R5 2.05516 -0.00002 -0.00063 0.00026 -0.00038 2.05478 R6 2.66493 0.00055 0.00013 0.00033 0.00047 2.66540 R7 2.78387 -0.00026 0.00013 -0.00008 0.00008 2.78395 R8 2.63571 -0.00020 0.00064 -0.00141 -0.00078 2.63493 R9 2.77615 0.00213 0.00246 0.00029 0.00273 2.77888 R10 2.64709 0.00049 0.00037 0.00063 0.00101 2.64810 R11 2.05573 -0.00009 0.00017 -0.00031 -0.00014 2.05559 R12 2.05814 -0.00003 0.00010 0.00009 0.00019 2.05833 R13 2.09634 -0.00030 0.00087 -0.00011 0.00076 2.09711 R14 3.50975 0.00290 -0.00245 0.00073 -0.00174 3.50801 R15 2.08763 0.00020 -0.00161 0.00089 -0.00072 2.08691 R16 3.52504 0.00049 -0.00159 -0.00029 -0.00189 3.52315 R17 2.09284 0.00020 0.00011 0.00018 0.00028 2.09313 R18 2.08709 0.00034 0.00088 -0.00012 0.00077 2.08785 R19 2.77127 0.00139 0.00323 -0.00017 0.00305 2.77432 R20 2.77444 -0.00081 -0.00376 0.00040 -0.00336 2.77108 A1 2.10401 0.00006 0.00087 -0.00046 0.00042 2.10443 A2 2.08750 -0.00008 -0.00012 -0.00015 -0.00028 2.08722 A3 2.09167 0.00003 -0.00074 0.00061 -0.00013 2.09153 A4 2.07669 0.00010 -0.00050 0.00010 -0.00041 2.07628 A5 2.10202 -0.00006 0.00008 -0.00016 -0.00007 2.10195 A6 2.10448 -0.00004 0.00042 0.00006 0.00048 2.10496 A7 2.10262 0.00001 -0.00035 0.00013 -0.00022 2.10240 A8 2.20831 -0.00031 0.00044 0.00009 0.00058 2.20889 A9 1.97223 0.00030 -0.00010 -0.00022 -0.00037 1.97185 A10 2.10090 0.00000 0.00094 0.00010 0.00106 2.10196 A11 1.97363 0.00012 -0.00188 0.00044 -0.00151 1.97212 A12 2.20865 -0.00011 0.00091 -0.00055 0.00045 2.20909 A13 2.07784 -0.00015 -0.00108 0.00023 -0.00087 2.07697 A14 2.10316 0.00012 0.00143 -0.00035 0.00109 2.10425 A15 2.10218 0.00003 -0.00035 0.00011 -0.00023 2.10196 A16 2.10430 -0.00002 0.00013 -0.00011 0.00002 2.10432 A17 2.09146 0.00003 -0.00020 0.00039 0.00019 2.09165 A18 2.08743 -0.00001 0.00007 -0.00028 -0.00021 2.08722 A19 1.96290 -0.00008 -0.00036 0.00072 0.00037 1.96326 A20 1.95033 -0.00019 0.00168 -0.00078 0.00073 1.95106 A21 1.95574 0.00023 0.00078 -0.00070 0.00021 1.95595 A22 1.89816 0.00020 -0.00087 0.00044 -0.00032 1.89784 A23 1.79908 -0.00027 -0.00319 -0.00043 -0.00359 1.79549 A24 1.89031 0.00011 0.00157 0.00083 0.00236 1.89267 A25 1.94741 -0.00029 0.00119 -0.00087 0.00022 1.94763 A26 1.97042 0.00000 -0.00086 0.00023 -0.00057 1.96985 A27 1.95734 -0.00003 -0.00351 0.00097 -0.00247 1.95486 A28 1.89584 0.00024 0.00442 -0.00052 0.00394 1.89978 A29 1.88074 0.00051 0.00306 0.00053 0.00363 1.88438 A30 1.80461 -0.00040 -0.00434 -0.00031 -0.00472 1.79989 A31 1.51789 0.00001 -0.00045 0.00026 -0.00030 1.51759 A32 1.50404 0.00150 0.00164 0.00094 0.00255 1.50659 A33 3.02004 -0.00003 0.00168 -0.00034 0.00118 3.02122 A34 3.01754 0.00156 0.00268 0.00134 0.00384 3.02138 A35 1.50775 -0.00005 0.00035 -0.00099 -0.00047 1.50728 A36 1.75216 -0.00144 -0.00111 -0.00014 -0.00130 1.75086 D1 -0.00291 -0.00001 -0.00037 -0.00039 -0.00077 -0.00367 D2 3.14140 0.00000 -0.00076 0.00030 -0.00046 3.14095 D3 3.13875 -0.00002 0.00044 -0.00098 -0.00055 3.13820 D4 -0.00012 -0.00001 0.00005 -0.00029 -0.00024 -0.00036 D5 0.00125 -0.00002 0.00019 0.00022 0.00040 0.00165 D6 -3.14052 -0.00001 0.00082 -0.00047 0.00036 -3.14017 D7 -3.14040 -0.00001 -0.00062 0.00081 0.00018 -3.14022 D8 0.00101 -0.00001 0.00001 0.00012 0.00014 0.00114 D9 0.00168 0.00004 -0.00075 0.00055 -0.00017 0.00151 D10 3.13503 -0.00002 -0.00257 0.00019 -0.00239 3.13264 D11 3.14055 0.00002 -0.00036 -0.00014 -0.00048 3.14007 D12 -0.00929 -0.00003 -0.00218 -0.00050 -0.00270 -0.01199 D13 0.00121 -0.00003 0.00206 -0.00054 0.00149 0.00270 D14 3.13994 -0.00006 0.00082 -0.00125 -0.00045 3.13949 D15 -3.13318 0.00002 0.00363 -0.00023 0.00342 -3.12976 D16 0.00555 -0.00001 0.00239 -0.00094 0.00148 0.00703 D17 -0.76644 0.00015 -0.00009 0.00363 0.00350 -0.76293 D18 -2.90713 0.00009 0.00007 0.00310 0.00311 -2.90402 D19 1.25080 -0.00009 -0.00368 0.00310 -0.00064 1.25016 D20 2.36743 0.00010 -0.00180 0.00330 0.00143 2.36886 D21 0.22674 0.00004 -0.00164 0.00277 0.00103 0.22777 D22 -1.89851 -0.00013 -0.00539 0.00276 -0.00272 -1.90123 D23 -0.00287 0.00000 -0.00220 0.00035 -0.00184 -0.00471 D24 -3.14108 -0.00001 -0.00151 0.00005 -0.00146 3.14064 D25 -3.14118 0.00004 -0.00080 0.00116 0.00039 -3.14079 D26 0.00379 0.00003 -0.00011 0.00086 0.00077 0.00456 D27 -0.23416 -0.00017 -0.00204 -0.00134 -0.00331 -0.23747 D28 -2.37519 -0.00026 -0.00809 -0.00018 -0.00824 -2.38343 D29 1.87775 0.00027 0.00038 -0.00059 -0.00021 1.87754 D30 2.90436 -0.00020 -0.00333 -0.00210 -0.00540 2.89896 D31 0.76332 -0.00030 -0.00939 -0.00094 -0.01032 0.75300 D32 -1.26691 0.00023 -0.00092 -0.00135 -0.00230 -1.26922 D33 0.00165 0.00002 0.00110 -0.00020 0.00091 0.00256 D34 -3.13976 0.00001 0.00047 0.00049 0.00095 -3.13881 D35 3.13987 0.00003 0.00040 0.00011 0.00053 3.14040 D36 -0.00154 0.00002 -0.00023 0.00079 0.00057 -0.00097 D37 -0.29243 -0.00017 0.00039 -0.00297 -0.00254 -0.29497 D38 2.88187 -0.00060 -0.00552 -0.00367 -0.00944 2.87243 D39 -0.59733 0.00004 0.04714 0.00821 0.05533 -0.54199 D40 -2.46965 -0.00008 0.00031 -0.00367 -0.00328 -2.47292 D41 0.70466 -0.00051 -0.00560 -0.00437 -0.01018 0.69448 D42 -2.77454 0.00013 0.04706 0.00750 0.05459 -2.71995 D43 1.87009 0.00007 0.00361 -0.00380 -0.00011 1.86998 D44 -1.23879 -0.00035 -0.00229 -0.00449 -0.00702 -1.24581 D45 1.56520 0.00029 0.05036 0.00738 0.05776 1.62296 D46 0.29538 0.00005 0.00089 0.00238 0.00323 0.29862 D47 0.56229 -0.00005 -0.04677 -0.00047 -0.04725 0.51504 D48 -2.88269 0.00006 0.00683 0.00358 0.01029 -2.87240 D49 2.47853 0.00002 0.00382 0.00170 0.00550 2.48403 D50 2.74543 -0.00007 -0.04385 -0.00115 -0.04498 2.70045 D51 -0.69954 0.00004 0.00976 0.00289 0.01256 -0.68698 D52 -1.86059 -0.00008 0.00229 0.00136 0.00369 -1.85689 D53 -1.59369 -0.00018 -0.04537 -0.00149 -0.04679 -1.64048 D54 1.24452 -0.00007 0.00823 0.00255 0.01075 1.25527 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.022360 0.001800 NO RMS Displacement 0.004280 0.001200 NO Predicted change in Energy=-6.001131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.445574 0.546441 -0.117780 2 6 0 -2.485989 1.529041 0.163834 3 6 0 -1.208551 1.132128 0.557320 4 6 0 -0.887612 -0.236866 0.668094 5 6 0 -1.842836 -1.211611 0.382398 6 6 0 -3.126669 -0.810221 -0.010458 7 1 0 0.032497 2.850378 0.157522 8 1 0 -4.447420 0.845022 -0.422883 9 1 0 -2.736404 2.583749 0.079013 10 6 0 -0.075831 2.016473 0.881672 11 6 0 0.501514 -0.468814 1.091129 12 1 0 -1.597370 -2.267998 0.466271 13 1 0 -3.881041 -1.563626 -0.233412 14 16 0 1.526743 1.082838 0.960140 15 1 0 0.997583 -1.275106 0.516094 16 1 0 0.561984 -0.830272 2.133421 17 1 0 -0.221425 2.541907 1.842038 18 8 0 2.184626 2.393274 0.887486 19 8 0 2.697337 0.207415 1.076975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402003 0.000000 3 C 2.408954 1.394353 0.000000 4 C 2.788250 2.434649 1.410467 0.000000 5 C 2.430986 2.823577 2.434343 1.394347 0.000000 6 C 1.397765 2.431665 2.788237 2.408847 1.401313 7 H 4.181016 2.844072 2.156948 3.261650 4.479643 8 H 1.089005 2.158547 3.396100 3.877234 3.414977 9 H 2.166166 1.087342 2.161091 3.423583 3.910916 10 C 3.809865 2.561590 1.473203 2.404608 3.713773 11 C 4.251083 3.711668 2.402559 1.470521 2.559302 12 H 3.417314 3.911344 3.423496 2.161015 1.087769 13 H 2.157634 3.415928 3.877441 3.396118 2.158104 14 S 5.116011 4.115242 2.765235 2.766951 4.117322 15 H 4.843704 4.485822 3.265502 2.157547 2.844273 16 H 4.798309 4.328484 3.077321 2.144911 2.999111 17 H 4.268244 2.995082 2.147648 3.089260 4.341476 18 O 6.010034 4.804708 3.634990 4.050237 5.428698 19 O 6.267195 5.426545 4.047357 3.635440 4.807207 6 7 8 9 10 6 C 0.000000 7 H 4.838237 0.000000 8 H 2.157384 4.942466 0.000000 9 H 3.417506 2.782816 2.490511 0.000000 10 C 4.253670 1.109742 4.710090 2.836320 0.000000 11 C 3.807068 3.479746 5.339508 4.563621 2.560049 12 H 2.165904 5.380480 4.313267 4.998681 4.565559 13 H 1.089222 5.912025 2.481587 4.313760 5.342298 14 S 5.116637 2.449728 6.136768 4.604730 1.856360 15 H 4.183639 4.252009 5.918165 5.387435 3.481430 16 H 4.266472 4.210905 5.868171 5.172572 3.174530 17 H 4.807176 1.731250 5.086090 3.071665 1.104346 18 O 6.267260 2.318071 6.935285 4.990636 2.291654 19 O 6.011417 3.864197 7.328278 6.014019 3.316820 11 12 13 14 15 11 C 0.000000 12 H 2.834224 0.000000 13 H 4.707421 2.490150 0.000000 14 S 1.864369 4.607829 6.137789 0.000000 15 H 1.107635 2.778867 4.944287 2.457048 0.000000 16 H 1.104845 3.083708 5.087256 2.442813 1.733024 17 H 3.186054 5.188558 5.878408 2.441868 4.220627 18 O 3.326542 6.017339 7.328423 1.468105 3.873501 19 O 2.297634 4.994510 6.937489 1.466392 2.324137 16 17 18 19 16 H 0.000000 17 H 3.474223 0.000000 18 O 3.817928 2.592749 0.000000 19 O 2.598577 3.815016 2.253167 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 3.195736 -0.700796 -0.133130 2 6 0 1.994052 -1.412519 -0.010591 3 6 0 0.799143 -0.704188 0.110574 4 6 0 0.800658 0.706275 0.107890 5 6 0 1.997047 1.411043 -0.019228 6 6 0 3.196867 0.696960 -0.138363 7 1 0 -0.722972 -2.120387 -0.463855 8 1 0 4.135262 -1.243706 -0.225179 9 1 0 1.995798 -2.499855 -0.007392 10 6 0 -0.551917 -1.277625 0.237585 11 6 0 -0.545643 1.282412 0.241939 12 1 0 2.000594 2.498802 -0.022443 13 1 0 4.137286 1.237858 -0.235556 14 16 0 -1.871015 0.000277 -0.032640 15 1 0 -0.720943 2.131589 -0.447282 16 1 0 -0.706631 1.730931 1.238731 17 1 0 -0.713803 -1.743260 1.225795 18 8 0 -2.798933 -1.126937 -0.186553 19 8 0 -2.799070 1.126215 -0.178527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6727180 0.6506057 0.5306913 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 338.2042304340 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000005 0.000138 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.117722960427E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0003 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 0.000209589 0.000107799 0.000048892 2 6 0.000174044 -0.000405092 -0.000030905 3 6 -0.000010403 0.000445203 -0.000235183 4 6 -0.001029697 -0.000127390 -0.000441029 5 6 0.000358036 -0.000079440 0.000093002 6 6 -0.000302675 0.000176586 -0.000098896 7 1 -0.000179548 -0.000070437 0.000416773 8 1 0.000042362 0.000052558 0.000005967 9 1 -0.000021899 0.000055001 -0.000033342 10 6 -0.002837028 0.000820284 -0.001014341 11 6 0.000563672 -0.000328842 0.000295587 12 1 -0.000027687 0.000088539 -0.000028158 13 1 0.000082222 0.000057019 0.000037454 14 16 0.001356765 0.000178909 0.002272935 15 1 0.000061238 -0.000173125 0.000052818 16 1 0.000145914 -0.000487395 -0.000003545 17 1 -0.000018045 0.000324433 0.000282762 18 8 0.000734103 -0.000185876 -0.000954117 19 8 0.000699039 -0.000448730 -0.000666674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837028 RMS 0.000631019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002734597 RMS 0.000359432 Search for a local minimum. Step number 25 out of a maximum of 114 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 21 22 23 24 25 DE= -6.30D-05 DEPred=-6.00D-06 R= 1.05D+01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 3.5076D+00 3.9065D-01 Trust test= 1.05D+01 RLast= 1.30D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00105 0.00596 0.01088 0.01614 0.01697 Eigenvalues --- 0.01841 0.02028 0.02054 0.02063 0.02194 Eigenvalues --- 0.02334 0.02490 0.03860 0.05428 0.05572 Eigenvalues --- 0.06997 0.08012 0.08932 0.09990 0.10625 Eigenvalues --- 0.15685 0.15999 0.16013 0.16091 0.16479 Eigenvalues --- 0.22024 0.22725 0.22832 0.23725 0.26262 Eigenvalues --- 0.32369 0.34052 0.34802 0.34868 0.34985 Eigenvalues --- 0.35092 0.35400 0.35743 0.36419 0.36896 Eigenvalues --- 0.37980 0.40335 0.43555 0.47539 0.50942 Eigenvalues --- 0.54175 0.57033 0.62039 1.04562 2.37772 Eigenvalues --- 2.79341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.36068765D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.18126 -1.84281 0.54410 0.35800 -0.24054 Iteration 1 RMS(Cart)= 0.00526034 RMS(Int)= 0.00011784 Iteration 2 RMS(Cart)= 0.00008397 RMS(Int)= 0.00006525 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64940 -0.00038 0.00045 -0.00008 0.00037 2.64977 R2 2.64139 -0.00014 0.00002 -0.00130 -0.00128 2.64012 R3 2.05792 -0.00003 0.00028 -0.00024 0.00004 2.05796 R4 2.63494 -0.00036 -0.00056 -0.00012 -0.00068 2.63426 R5 2.05478 0.00006 -0.00018 0.00015 -0.00003 2.05475 R6 2.66540 0.00041 0.00023 0.00036 0.00065 2.66605 R7 2.78395 -0.00036 -0.00060 -0.00037 -0.00096 2.78299 R8 2.63493 -0.00016 -0.00129 0.00076 -0.00053 2.63440 R9 2.77888 0.00119 0.00223 -0.00025 0.00202 2.78090 R10 2.64810 0.00023 0.00098 -0.00009 0.00089 2.64899 R11 2.05559 -0.00009 -0.00034 0.00004 -0.00030 2.05529 R12 2.05833 -0.00010 0.00006 -0.00027 -0.00022 2.05811 R13 2.09711 -0.00034 0.00027 -0.00051 -0.00025 2.09686 R14 3.50801 0.00273 0.00119 0.00124 0.00239 3.51040 R15 2.08691 0.00040 -0.00008 0.00011 0.00003 2.08694 R16 3.52315 0.00066 -0.00229 0.00039 -0.00195 3.52120 R17 2.09313 0.00013 0.00039 0.00022 0.00061 2.09373 R18 2.08785 0.00016 0.00075 -0.00036 0.00039 2.08825 R19 2.77432 0.00021 0.00159 -0.00068 0.00091 2.77523 R20 2.77108 0.00077 -0.00273 0.00091 -0.00182 2.76926 A1 2.10443 0.00002 0.00021 0.00014 0.00036 2.10479 A2 2.08722 -0.00007 -0.00040 -0.00005 -0.00046 2.08677 A3 2.09153 0.00005 0.00019 -0.00009 0.00010 2.09163 A4 2.07628 0.00013 -0.00009 0.00030 0.00021 2.07649 A5 2.10195 -0.00008 -0.00025 -0.00024 -0.00049 2.10146 A6 2.10496 -0.00005 0.00034 -0.00006 0.00029 2.10524 A7 2.10240 0.00002 -0.00052 -0.00023 -0.00075 2.10165 A8 2.20889 -0.00031 0.00065 -0.00021 0.00045 2.20934 A9 1.97185 0.00029 -0.00015 0.00044 0.00027 1.97213 A10 2.10196 -0.00015 0.00125 -0.00045 0.00079 2.10275 A11 1.97212 0.00027 -0.00089 0.00032 -0.00056 1.97156 A12 2.20909 -0.00012 -0.00037 0.00013 -0.00025 2.20884 A13 2.07697 -0.00004 -0.00075 0.00016 -0.00059 2.07638 A14 2.10425 0.00003 0.00091 0.00022 0.00113 2.10538 A15 2.10196 0.00001 -0.00016 -0.00037 -0.00054 2.10142 A16 2.10432 0.00001 -0.00011 0.00009 -0.00002 2.10430 A17 2.09165 0.00001 0.00041 -0.00005 0.00036 2.09201 A18 2.08722 -0.00003 -0.00029 -0.00004 -0.00034 2.08688 A19 1.96326 -0.00005 0.00113 0.00095 0.00215 1.96542 A20 1.95106 -0.00031 0.00032 -0.00153 -0.00131 1.94975 A21 1.95595 0.00023 0.00066 0.00017 0.00079 1.95675 A22 1.89784 0.00020 -0.00060 0.00046 -0.00013 1.89771 A23 1.79549 -0.00018 -0.00324 0.00045 -0.00282 1.79267 A24 1.89267 0.00013 0.00152 -0.00035 0.00122 1.89389 A25 1.94763 -0.00027 0.00056 -0.00106 -0.00062 1.94702 A26 1.96985 0.00006 -0.00073 -0.00019 -0.00091 1.96894 A27 1.95486 0.00011 -0.00105 0.00093 -0.00009 1.95477 A28 1.89978 0.00001 0.00284 -0.00053 0.00233 1.90211 A29 1.88438 0.00034 0.00336 0.00068 0.00409 1.88846 A30 1.79989 -0.00023 -0.00504 0.00029 -0.00478 1.79512 A31 1.51759 -0.00006 -0.00041 0.00036 0.00001 1.51761 A32 1.50659 0.00081 0.00179 0.00040 0.00230 1.50889 A33 3.02122 -0.00002 0.00061 0.00085 0.00119 3.02241 A34 3.02138 0.00077 0.00277 0.00079 0.00332 3.02470 A35 1.50728 0.00004 -0.00057 0.00018 -0.00040 1.50688 A36 1.75086 -0.00078 -0.00041 -0.00089 -0.00156 1.74930 D1 -0.00367 0.00000 -0.00107 0.00063 -0.00043 -0.00411 D2 3.14095 0.00000 -0.00032 -0.00090 -0.00121 3.13973 D3 3.13820 0.00000 -0.00107 0.00121 0.00013 3.13834 D4 -0.00036 -0.00001 -0.00033 -0.00032 -0.00065 -0.00101 D5 0.00165 -0.00001 0.00029 -0.00058 -0.00029 0.00136 D6 -3.14017 -0.00001 0.00003 0.00030 0.00032 -3.13984 D7 -3.14022 -0.00001 0.00029 -0.00116 -0.00086 -3.14108 D8 0.00114 0.00000 0.00003 -0.00028 -0.00025 0.00090 D9 0.00151 0.00001 0.00052 -0.00009 0.00042 0.00194 D10 3.13264 0.00001 -0.00225 0.00033 -0.00189 3.13075 D11 3.14007 0.00002 -0.00023 0.00144 0.00120 3.14128 D12 -0.01199 0.00002 -0.00300 0.00186 -0.00111 -0.01310 D13 0.00270 -0.00003 0.00082 -0.00051 0.00032 0.00302 D14 3.13949 -0.00003 -0.00162 -0.00140 -0.00302 3.13647 D15 -3.12976 -0.00002 0.00324 -0.00088 0.00233 -3.12742 D16 0.00703 -0.00002 0.00080 -0.00177 -0.00100 0.00602 D17 -0.76293 0.00010 0.00338 0.00370 0.00708 -0.75585 D18 -2.90402 0.00010 0.00309 0.00354 0.00664 -2.89739 D19 1.25016 0.00000 0.00042 0.00499 0.00543 1.25560 D20 2.36886 0.00009 0.00079 0.00410 0.00491 2.37376 D21 0.22777 0.00010 0.00050 0.00394 0.00446 0.23223 D22 -1.90123 -0.00001 -0.00218 0.00538 0.00326 -1.89797 D23 -0.00471 0.00002 -0.00159 0.00056 -0.00103 -0.00574 D24 3.14064 0.00000 -0.00119 -0.00028 -0.00147 3.13917 D25 -3.14079 0.00002 0.00121 0.00158 0.00280 -3.13799 D26 0.00456 0.00000 0.00161 0.00074 0.00236 0.00692 D27 -0.23747 -0.00020 -0.00194 -0.00124 -0.00322 -0.24070 D28 -2.38343 -0.00005 -0.00557 0.00040 -0.00515 -2.38858 D29 1.87754 0.00012 0.00203 -0.00046 0.00154 1.87908 D30 2.89896 -0.00021 -0.00457 -0.00220 -0.00680 2.89216 D31 0.75300 -0.00005 -0.00819 -0.00055 -0.00873 0.74427 D32 -1.26922 0.00012 -0.00059 -0.00142 -0.00203 -1.27125 D33 0.00256 0.00000 0.00104 -0.00002 0.00102 0.00357 D34 -3.13881 0.00000 0.00131 -0.00090 0.00040 -3.13841 D35 3.14040 0.00002 0.00064 0.00082 0.00146 -3.14133 D36 -0.00097 0.00001 0.00090 -0.00006 0.00085 -0.00012 D37 -0.29497 -0.00019 -0.00139 -0.00380 -0.00526 -0.30023 D38 2.87243 -0.00036 -0.00693 -0.00400 -0.01068 2.86175 D39 -0.54199 -0.00002 0.04865 0.00599 0.05467 -0.48733 D40 -2.47292 -0.00006 -0.00262 -0.00429 -0.00702 -2.47994 D41 0.69448 -0.00024 -0.00815 -0.00449 -0.01243 0.68204 D42 -2.71995 0.00011 0.04743 0.00550 0.05291 -2.66704 D43 1.86998 -0.00002 0.00071 -0.00486 -0.00428 1.86570 D44 -1.24581 -0.00019 -0.00483 -0.00507 -0.00969 -1.25550 D45 1.62296 0.00016 0.05076 0.00492 0.05565 1.67861 D46 0.29862 0.00011 0.00176 0.00289 0.00471 0.30332 D47 0.51504 0.00003 -0.03892 0.00260 -0.03632 0.47871 D48 -2.87240 0.00012 0.00767 0.00424 0.01197 -2.86043 D49 2.48403 0.00000 0.00328 0.00152 0.00481 2.48884 D50 2.70045 -0.00008 -0.03741 0.00123 -0.03622 2.66423 D51 -0.68698 0.00001 0.00918 0.00287 0.01207 -0.67491 D52 -1.85689 -0.00009 0.00044 0.00194 0.00240 -1.85449 D53 -1.64048 -0.00017 -0.04025 0.00165 -0.03863 -1.67910 D54 1.25527 -0.00008 0.00634 0.00329 0.00967 1.26494 Item Value Threshold Converged? Maximum Force 0.002735 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.030112 0.001800 NO RMS Displacement 0.005338 0.001200 NO Predicted change in Energy=-2.282150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.444121 0.545899 -0.120458 2 6 0 -2.485664 1.529099 0.163870 3 6 0 -1.209486 1.133182 0.561152 4 6 0 -0.888770 -0.236177 0.672457 5 6 0 -1.842037 -1.211439 0.383378 6 6 0 -3.125424 -0.810074 -0.012627 7 1 0 0.030243 2.854773 0.166490 8 1 0 -4.445032 0.844479 -0.428691 9 1 0 -2.736552 2.583533 0.077260 10 6 0 -0.077646 2.017434 0.886530 11 6 0 0.501372 -0.467633 1.096144 12 1 0 -1.596771 -2.267794 0.466202 13 1 0 -3.878639 -1.563764 -0.237949 14 16 0 1.526001 1.082645 0.959007 15 1 0 0.995440 -1.277939 0.524420 16 1 0 0.561605 -0.830118 2.138314 17 1 0 -0.222134 2.540911 1.848149 18 8 0 2.187331 2.391156 0.874187 19 8 0 2.695846 0.205982 1.061041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402199 0.000000 3 C 2.408960 1.393992 0.000000 4 C 2.787503 2.434118 1.410812 0.000000 5 C 2.430794 2.823647 2.434947 1.394066 0.000000 6 C 1.397089 2.431496 2.788599 2.408592 1.401783 7 H 4.181441 2.843802 2.157907 3.264133 4.481802 8 H 1.089027 2.158461 3.395865 3.876512 3.414943 9 H 2.166033 1.087326 2.160926 3.423350 3.910969 10 C 3.809539 2.561105 1.472696 2.404685 3.713738 11 C 4.251386 3.711934 2.403302 1.471590 2.559853 12 H 3.416686 3.911257 3.424272 2.161313 1.087613 13 H 2.157148 3.415792 3.877687 3.395680 2.158223 14 S 5.114240 4.114003 2.764730 2.766319 4.115561 15 H 4.842722 4.486374 3.267500 2.158109 2.841759 16 H 4.800137 4.330148 3.078758 2.145948 3.000450 17 H 4.270443 2.997354 2.147772 3.088506 4.341632 18 O 6.008956 4.804642 3.635775 4.050429 5.427282 19 O 6.261843 5.422509 4.044898 3.632626 4.802154 6 7 8 9 10 6 C 0.000000 7 H 4.839569 0.000000 8 H 2.156855 4.942025 0.000000 9 H 3.416998 2.781490 2.489820 0.000000 10 C 4.253496 1.109611 4.709531 2.836400 0.000000 11 C 3.807924 3.482040 5.339819 4.564196 2.560226 12 H 2.165873 5.383094 4.312733 4.998575 4.565916 13 H 1.089106 5.913240 2.481294 4.313212 5.342001 14 S 5.114900 2.450676 6.134791 4.604291 1.857624 15 H 4.181966 4.258994 5.917079 5.388756 3.484555 16 H 4.268621 4.212939 5.870282 5.174823 3.175556 17 H 4.808396 1.729214 5.088688 3.075737 1.104362 18 O 6.265755 2.317068 6.933826 4.991666 2.295636 19 O 6.006023 3.862868 7.322507 6.010950 3.317238 11 12 13 14 15 11 C 0.000000 12 H 2.835421 0.000000 13 H 4.708057 2.489660 0.000000 14 S 1.863339 4.606517 6.135659 0.000000 15 H 1.107957 2.775385 4.941614 2.458194 0.000000 16 H 1.105053 3.085686 5.089266 2.445299 1.730148 17 H 3.184385 5.188742 5.879642 2.443990 4.221180 18 O 3.326319 6.015954 7.326270 1.468589 3.873655 19 O 2.295801 4.989986 6.931322 1.465430 2.319776 16 17 18 19 16 H 0.000000 17 H 3.473079 0.000000 18 O 3.823298 2.603181 0.000000 19 O 2.605572 3.819167 2.251330 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 3.194398 -0.700178 -0.138542 2 6 0 1.993295 -1.412501 -0.011611 3 6 0 0.798838 -0.705098 0.115142 4 6 0 0.800590 0.705712 0.113112 5 6 0 1.995700 1.411135 -0.019204 6 6 0 3.195499 0.696903 -0.143107 7 1 0 -0.724521 -2.124344 -0.452028 8 1 0 4.133466 -1.243143 -0.235088 9 1 0 1.995858 -2.499824 -0.010168 10 6 0 -0.551396 -1.278538 0.245019 11 6 0 -0.546729 1.281680 0.249391 12 1 0 1.999644 2.498733 -0.023332 13 1 0 4.135199 1.238134 -0.244025 14 16 0 -1.870471 0.000300 -0.029539 15 1 0 -0.720622 2.134618 -0.436048 16 1 0 -0.705931 1.731061 1.246313 17 1 0 -0.712839 -1.741990 1.234344 18 8 0 -2.799241 -1.125205 -0.195009 19 8 0 -2.794995 1.126113 -0.188557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6693364 0.6509970 0.5311287 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 338.2130712911 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000002 0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.117359063382E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0003 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 0.000040174 0.000470657 0.000003785 2 6 0.000039016 -0.000270695 -0.000065375 3 6 -0.000039216 0.000118769 -0.000348234 4 6 -0.000182739 -0.000190438 -0.000360569 5 6 0.000122917 0.000111801 0.000088271 6 6 -0.000008287 -0.000243649 -0.000015398 7 1 -0.000175764 -0.000161529 0.000203559 8 1 0.000016760 0.000066718 0.000010831 9 1 -0.000021036 0.000082491 -0.000006139 10 6 -0.001973734 0.001045820 -0.000381451 11 6 -0.000573717 -0.000725838 0.000709858 12 1 0.000030637 0.000058750 0.000015049 13 1 0.000037959 0.000002442 0.000025748 14 16 0.001096320 0.000813807 0.000526367 15 1 0.000131732 0.000085262 -0.000124259 16 1 0.000119827 -0.000163164 -0.000046860 17 1 -0.000003689 0.000165311 0.000317612 18 8 -0.000144137 -0.000164430 -0.000410056 19 8 0.001486975 -0.001102084 -0.000142737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973734 RMS 0.000484146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062604 RMS 0.000302403 Search for a local minimum. Step number 26 out of a maximum of 114 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 22 23 24 25 26 DE= -3.64D-05 DEPred=-2.28D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 3.5076D+00 3.6001D-01 Trust test= 1.59D+00 RLast= 1.20D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00104 0.00475 0.01050 0.01613 0.01695 Eigenvalues --- 0.01841 0.01989 0.02055 0.02061 0.02188 Eigenvalues --- 0.02238 0.02398 0.03741 0.05150 0.05663 Eigenvalues --- 0.06971 0.08050 0.08913 0.09999 0.10637 Eigenvalues --- 0.15616 0.16005 0.16013 0.16105 0.16618 Eigenvalues --- 0.22023 0.22776 0.22807 0.23458 0.25795 Eigenvalues --- 0.32631 0.33789 0.34806 0.34875 0.34899 Eigenvalues --- 0.35087 0.35346 0.35552 0.36426 0.36936 Eigenvalues --- 0.37598 0.40328 0.43679 0.48188 0.49439 Eigenvalues --- 0.52926 0.56376 0.60654 1.15793 2.19018 Eigenvalues --- 2.81428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.23520910D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09296 -1.60608 0.33531 0.26917 -0.09136 Iteration 1 RMS(Cart)= 0.00464917 RMS(Int)= 0.00003930 Iteration 2 RMS(Cart)= 0.00004643 RMS(Int)= 0.00001785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64977 -0.00032 0.00007 0.00012 0.00019 2.64997 R2 2.64012 0.00029 -0.00102 0.00133 0.00031 2.64042 R3 2.05796 0.00000 -0.00008 0.00020 0.00013 2.05809 R4 2.63426 -0.00016 -0.00010 -0.00034 -0.00044 2.63382 R5 2.05475 0.00009 0.00026 0.00000 0.00026 2.05501 R6 2.66605 0.00029 0.00068 -0.00004 0.00063 2.66668 R7 2.78299 -0.00020 -0.00117 0.00017 -0.00100 2.78199 R8 2.63440 -0.00019 -0.00002 -0.00077 -0.00079 2.63361 R9 2.78090 0.00046 0.00058 0.00043 0.00100 2.78190 R10 2.64899 0.00010 0.00051 0.00023 0.00074 2.64972 R11 2.05529 -0.00005 -0.00024 0.00004 -0.00021 2.05508 R12 2.05811 -0.00003 -0.00034 0.00026 -0.00008 2.05803 R13 2.09686 -0.00027 -0.00078 -0.00024 -0.00101 2.09585 R14 3.51040 0.00206 0.00394 0.00133 0.00528 3.51568 R15 2.08694 0.00036 0.00049 -0.00009 0.00039 2.08734 R16 3.52120 0.00082 -0.00112 0.00026 -0.00085 3.52035 R17 2.09373 0.00006 0.00050 0.00022 0.00073 2.09446 R18 2.08825 0.00002 -0.00001 -0.00024 -0.00025 2.08800 R19 2.77523 -0.00019 -0.00090 0.00025 -0.00065 2.77458 R20 2.76926 0.00184 -0.00007 0.00127 0.00120 2.77047 A1 2.10479 -0.00008 0.00014 -0.00039 -0.00025 2.10454 A2 2.08677 -0.00003 -0.00038 -0.00004 -0.00042 2.08634 A3 2.09163 0.00011 0.00024 0.00043 0.00067 2.09230 A4 2.07649 0.00007 0.00046 -0.00003 0.00042 2.07691 A5 2.10146 -0.00003 -0.00053 0.00014 -0.00039 2.10107 A6 2.10524 -0.00003 0.00008 -0.00011 -0.00004 2.10520 A7 2.10165 0.00014 -0.00073 0.00045 -0.00028 2.10137 A8 2.20934 -0.00031 0.00018 -0.00046 -0.00028 2.20906 A9 1.97213 0.00017 0.00054 0.00002 0.00056 1.97269 A10 2.10275 -0.00018 0.00028 -0.00010 0.00019 2.10294 A11 1.97156 0.00027 0.00028 0.00035 0.00061 1.97217 A12 2.20884 -0.00009 -0.00057 -0.00025 -0.00082 2.20802 A13 2.07638 0.00006 -0.00015 0.00025 0.00010 2.07648 A14 2.10538 -0.00008 0.00061 -0.00039 0.00022 2.10560 A15 2.10142 0.00002 -0.00046 0.00014 -0.00032 2.10110 A16 2.10430 0.00000 0.00000 -0.00019 -0.00019 2.10411 A17 2.09201 0.00003 0.00031 0.00034 0.00065 2.09266 A18 2.08688 -0.00003 -0.00031 -0.00016 -0.00046 2.08642 A19 1.96542 -0.00009 0.00219 0.00059 0.00277 1.96818 A20 1.94975 -0.00021 -0.00193 -0.00066 -0.00259 1.94716 A21 1.95675 0.00016 0.00095 -0.00062 0.00034 1.95709 A22 1.89771 0.00013 0.00000 0.00009 0.00012 1.89782 A23 1.79267 -0.00005 -0.00104 0.00083 -0.00021 1.79246 A24 1.89389 0.00008 -0.00013 -0.00013 -0.00028 1.89361 A25 1.94702 -0.00015 -0.00076 -0.00045 -0.00119 1.94582 A26 1.96894 0.00006 -0.00069 -0.00002 -0.00071 1.96824 A27 1.95477 0.00015 0.00150 0.00004 0.00153 1.95630 A28 1.90211 -0.00017 0.00019 -0.00091 -0.00072 1.90140 A29 1.88846 0.00016 0.00241 0.00080 0.00320 1.89166 A30 1.79512 -0.00004 -0.00266 0.00063 -0.00201 1.79311 A31 1.51761 -0.00018 0.00023 0.00001 0.00022 1.51783 A32 1.50889 0.00005 0.00095 0.00010 0.00101 1.50990 A33 3.02241 -0.00001 0.00063 0.00053 0.00119 3.02360 A34 3.02470 -0.00012 0.00139 0.00008 0.00153 3.02623 A35 1.50688 0.00016 -0.00021 0.00031 0.00014 1.50702 A36 1.74930 -0.00004 -0.00087 -0.00040 -0.00122 1.74808 D1 -0.00411 0.00001 0.00016 -0.00106 -0.00089 -0.00500 D2 3.13973 0.00002 -0.00124 0.00181 0.00057 3.14030 D3 3.13834 -0.00001 0.00066 -0.00197 -0.00131 3.13703 D4 -0.00101 0.00000 -0.00074 0.00090 0.00016 -0.00085 D5 0.00136 -0.00001 -0.00054 -0.00001 -0.00055 0.00081 D6 -3.13984 -0.00002 0.00014 -0.00093 -0.00079 -3.14063 D7 -3.14108 0.00001 -0.00103 0.00090 -0.00014 -3.14122 D8 0.00090 0.00000 -0.00036 -0.00002 -0.00037 0.00052 D9 0.00194 0.00000 0.00038 0.00137 0.00175 0.00369 D10 3.13075 0.00004 -0.00101 0.00259 0.00158 3.13233 D11 3.14128 -0.00001 0.00178 -0.00150 0.00028 3.14156 D12 -0.01310 0.00003 0.00040 -0.00028 0.00011 -0.01298 D13 0.00302 -0.00002 -0.00055 -0.00062 -0.00118 0.00183 D14 3.13647 0.00002 -0.00318 -0.00039 -0.00359 3.13288 D15 -3.12742 -0.00005 0.00065 -0.00168 -0.00103 -3.12846 D16 0.00602 -0.00001 -0.00197 -0.00145 -0.00343 0.00259 D17 -0.75585 0.00005 0.00567 0.00129 0.00695 -0.74891 D18 -2.89739 0.00010 0.00549 0.00122 0.00669 -2.89069 D19 1.25560 0.00003 0.00638 0.00232 0.00869 1.26429 D20 2.37376 0.00009 0.00437 0.00243 0.00678 2.38055 D21 0.23223 0.00014 0.00419 0.00236 0.00653 0.23876 D22 -1.89797 0.00007 0.00508 0.00346 0.00853 -1.88944 D23 -0.00574 0.00002 0.00018 -0.00045 -0.00027 -0.00601 D24 3.13917 0.00002 -0.00094 0.00152 0.00059 3.13976 D25 -3.13799 -0.00002 0.00319 -0.00072 0.00247 -3.13552 D26 0.00692 -0.00002 0.00207 0.00126 0.00333 0.01025 D27 -0.24070 -0.00021 -0.00151 -0.00016 -0.00168 -0.24237 D28 -2.38858 0.00009 -0.00068 0.00139 0.00070 -2.38788 D29 1.87908 0.00000 0.00211 0.00058 0.00269 1.88177 D30 2.89216 -0.00017 -0.00433 0.00008 -0.00424 2.88791 D31 0.74427 0.00013 -0.00350 0.00164 -0.00187 0.74240 D32 -1.27125 0.00004 -0.00071 0.00083 0.00012 -1.27113 D33 0.00357 -0.00001 0.00036 0.00077 0.00113 0.00470 D34 -3.13841 0.00000 -0.00032 0.00168 0.00136 -3.13704 D35 -3.14133 -0.00001 0.00148 -0.00120 0.00028 -3.14105 D36 -0.00012 0.00000 0.00080 -0.00029 0.00051 0.00039 D37 -0.30023 -0.00019 -0.00417 -0.00201 -0.00616 -0.30639 D38 2.86175 -0.00018 -0.00612 -0.00186 -0.00806 2.85369 D39 -0.48733 -0.00007 0.02851 0.00661 0.03511 -0.45221 D40 -2.47994 -0.00003 -0.00564 -0.00238 -0.00799 -2.48793 D41 0.68204 -0.00001 -0.00760 -0.00223 -0.00989 0.67215 D42 -2.66704 0.00009 0.02703 0.00624 0.03328 -2.63375 D43 1.86570 -0.00007 -0.00436 -0.00333 -0.00766 1.85804 D44 -1.25550 -0.00006 -0.00631 -0.00318 -0.00956 -1.26506 D45 1.67861 0.00005 0.02831 0.00529 0.03361 1.71222 D46 0.30332 0.00015 0.00316 0.00121 0.00435 0.30768 D47 0.47871 0.00008 -0.01270 0.00269 -0.01001 0.46870 D48 -2.86043 0.00016 0.00709 0.00231 0.00937 -2.85106 D49 2.48884 -0.00001 0.00189 0.00020 0.00209 2.49094 D50 2.66423 -0.00007 -0.01397 0.00168 -0.01227 2.65196 D51 -0.67491 0.00001 0.00582 0.00131 0.00712 -0.66780 D52 -1.85449 -0.00005 0.00010 0.00089 0.00099 -1.85350 D53 -1.67910 -0.00012 -0.01576 0.00237 -0.01338 -1.69248 D54 1.26494 -0.00004 0.00404 0.00200 0.00601 1.27095 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.025830 0.001800 NO RMS Displacement 0.004692 0.001200 NO Predicted change in Energy=-7.273731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.443035 0.545844 -0.124100 2 6 0 -2.484847 1.529260 0.160894 3 6 0 -1.210040 1.134211 0.562601 4 6 0 -0.889400 -0.235359 0.675748 5 6 0 -1.841510 -1.210817 0.385531 6 6 0 -3.124621 -0.810134 -0.013426 7 1 0 0.027529 2.860566 0.176323 8 1 0 -4.443229 0.844720 -0.434598 9 1 0 -2.735814 2.583671 0.072532 10 6 0 -0.080252 2.019163 0.890796 11 6 0 0.501141 -0.467377 1.099660 12 1 0 -1.596574 -2.266986 0.470256 13 1 0 -3.877106 -1.564610 -0.238356 14 16 0 1.525529 1.082027 0.957096 15 1 0 0.994296 -1.278621 0.527733 16 1 0 0.562784 -0.831293 2.141112 17 1 0 -0.223900 2.536945 1.855857 18 8 0 2.188463 2.388907 0.865845 19 8 0 2.696146 0.204040 1.047372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402302 0.000000 3 C 2.409149 1.393759 0.000000 4 C 2.787666 2.434010 1.411146 0.000000 5 C 2.431145 2.823538 2.435008 1.393649 0.000000 6 C 1.397252 2.431555 2.788889 2.408638 1.402172 7 H 4.182464 2.843351 2.158956 3.267252 4.484778 8 H 1.089094 2.158348 3.395839 3.876743 3.415668 9 H 2.166002 1.087463 2.160808 3.423455 3.910996 10 C 3.809066 2.560242 1.472166 2.404960 3.713501 11 C 4.252144 3.712676 2.404507 1.472120 2.559432 12 H 3.416824 3.911037 3.424336 2.160979 1.087504 13 H 2.157659 3.416111 3.877939 3.395420 2.158253 14 S 5.113033 4.113037 2.764361 2.765239 4.113486 15 H 4.841845 4.485890 3.268344 2.158383 2.840178 16 H 4.803569 4.333766 3.081851 2.147386 3.001122 17 H 4.271714 3.000036 2.147707 3.085647 4.338691 18 O 6.007548 4.803725 3.635387 4.049216 5.424886 19 O 6.259291 5.420770 4.044566 3.631435 4.798976 6 7 8 9 10 6 C 0.000000 7 H 4.842117 0.000000 8 H 2.157465 4.942119 0.000000 9 H 3.417086 2.779120 2.489257 0.000000 10 C 4.253318 1.109075 4.708668 2.835530 0.000000 11 C 3.808226 3.485981 5.340631 4.565278 2.562133 12 H 2.165939 5.386640 4.313342 4.998492 4.565868 13 H 1.089065 5.916106 2.482716 4.313634 5.341770 14 S 5.113324 2.452919 6.133450 4.603959 1.860418 15 H 4.180647 4.265091 5.916193 5.388714 3.487384 16 H 4.270765 4.216244 5.873966 5.178972 3.178346 17 H 4.807426 1.728809 5.090437 3.080932 1.104571 18 O 6.263852 2.316795 6.932172 4.991571 2.298783 19 O 6.002930 3.864890 7.319658 6.009921 3.320780 11 12 13 14 15 11 C 0.000000 12 H 2.834634 0.000000 13 H 4.707786 2.489234 0.000000 14 S 1.862888 4.604392 6.133699 0.000000 15 H 1.108341 2.773585 4.939559 2.457483 0.000000 16 H 1.104924 3.084770 5.090408 2.447358 1.728958 17 H 3.181740 5.184774 5.878299 2.446438 4.219770 18 O 3.325670 6.013346 7.323980 1.468245 3.871836 19 O 2.295993 4.986630 6.927400 1.466068 2.316161 16 17 18 19 16 H 0.000000 17 H 3.470629 0.000000 18 O 3.826071 2.611806 0.000000 19 O 2.611400 3.823972 2.250408 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 3.193736 -0.699336 -0.143694 2 6 0 1.993042 -1.412196 -0.014797 3 6 0 0.798814 -0.705909 0.117659 4 6 0 0.799961 0.705237 0.117260 5 6 0 1.993893 1.411340 -0.017652 6 6 0 3.194202 0.697915 -0.145598 7 1 0 -0.725282 -2.130093 -0.439044 8 1 0 4.132515 -1.242357 -0.243431 9 1 0 1.996307 -2.499654 -0.014919 10 6 0 -0.549849 -1.280629 0.252102 11 6 0 -0.547672 1.281501 0.254894 12 1 0 1.997457 2.498835 -0.019987 13 1 0 4.133073 1.240356 -0.247281 14 16 0 -1.869911 0.000070 -0.027895 15 1 0 -0.721336 2.134988 -0.430540 16 1 0 -0.706910 1.732616 1.250883 17 1 0 -0.710263 -1.738006 1.244649 18 8 0 -2.798508 -1.124285 -0.198996 19 8 0 -2.793208 1.126117 -0.197885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6654287 0.6513055 0.5314312 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 338.1996628090 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000004 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.117142636390E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0003 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 0.000115011 0.000185926 0.000026594 2 6 -0.000181040 -0.000178308 0.000018352 3 6 -0.000045411 -0.000123071 -0.000410604 4 6 0.000327735 -0.000002436 -0.000284945 5 6 -0.000338095 0.000088127 0.000038748 6 6 0.000132134 -0.000030713 0.000037406 7 1 -0.000156911 -0.000163269 0.000018951 8 1 0.000057165 -0.000011092 0.000000979 9 1 0.000006977 0.000038187 -0.000030642 10 6 -0.000975232 0.000746697 0.000174815 11 6 -0.000953391 -0.000637559 0.000757696 12 1 0.000045099 -0.000002195 -0.000007822 13 1 0.000019218 0.000048961 -0.000006627 14 16 0.001215366 0.000686846 -0.000296638 15 1 0.000087113 0.000161048 -0.000139587 16 1 0.000063813 0.000032939 -0.000028656 17 1 0.000039679 0.000034896 0.000181395 18 8 -0.000564919 0.000144297 -0.000056776 19 8 0.001105689 -0.001019281 0.000007361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215366 RMS 0.000394225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493736 RMS 0.000229633 Search for a local minimum. Step number 27 out of a maximum of 114 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 22 23 24 25 26 27 DE= -2.16D-05 DEPred=-7.27D-06 R= 2.98D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 3.5076D+00 2.1241D-01 Trust test= 2.98D+00 RLast= 7.08D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00112 0.00361 0.00997 0.01580 0.01689 Eigenvalues --- 0.01760 0.01842 0.02057 0.02067 0.02145 Eigenvalues --- 0.02192 0.02390 0.03580 0.05074 0.05803 Eigenvalues --- 0.06959 0.08084 0.08931 0.10133 0.10427 Eigenvalues --- 0.15408 0.16002 0.16018 0.16096 0.16486 Eigenvalues --- 0.22024 0.22715 0.22857 0.23509 0.24881 Eigenvalues --- 0.32346 0.33352 0.34708 0.34807 0.34905 Eigenvalues --- 0.35070 0.35124 0.35441 0.36029 0.36999 Eigenvalues --- 0.38297 0.40436 0.43863 0.45720 0.49156 Eigenvalues --- 0.52495 0.55851 0.60347 0.99230 2.00727 Eigenvalues --- 2.91243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.11567615D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86964 -0.38372 -1.28142 0.95974 -0.16423 Iteration 1 RMS(Cart)= 0.00536186 RMS(Int)= 0.00005040 Iteration 2 RMS(Cart)= 0.00003502 RMS(Int)= 0.00003915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64997 -0.00031 -0.00026 0.00002 -0.00024 2.64972 R2 2.64042 -0.00004 -0.00032 -0.00005 -0.00037 2.64006 R3 2.05809 -0.00006 -0.00010 -0.00003 -0.00013 2.05796 R4 2.63382 -0.00001 -0.00045 0.00052 0.00007 2.63390 R5 2.05501 0.00004 0.00044 -0.00012 0.00031 2.05532 R6 2.66668 0.00003 0.00039 0.00014 0.00048 2.66716 R7 2.78199 -0.00001 -0.00113 0.00055 -0.00059 2.78140 R8 2.63361 0.00007 -0.00029 0.00040 0.00011 2.63373 R9 2.78190 0.00008 -0.00027 0.00048 0.00019 2.78209 R10 2.64972 -0.00012 0.00019 -0.00014 0.00005 2.64977 R11 2.05508 0.00001 -0.00017 0.00020 0.00003 2.05511 R12 2.05803 -0.00005 -0.00029 0.00010 -0.00019 2.05784 R13 2.09585 -0.00015 -0.00136 -0.00017 -0.00153 2.09432 R14 3.51568 0.00114 0.00593 0.00072 0.00667 3.52235 R15 2.08734 0.00017 0.00083 -0.00060 0.00023 2.08757 R16 3.52035 0.00078 0.00033 0.00032 0.00069 3.52103 R17 2.09446 -0.00001 0.00060 0.00006 0.00066 2.09512 R18 2.08800 -0.00003 -0.00065 -0.00008 -0.00073 2.08727 R19 2.77458 -0.00012 -0.00210 0.00044 -0.00166 2.77292 R20 2.77047 0.00149 0.00268 0.00038 0.00306 2.77353 A1 2.10454 -0.00001 -0.00035 0.00011 -0.00024 2.10430 A2 2.08634 0.00000 -0.00029 0.00022 -0.00007 2.08627 A3 2.09230 0.00001 0.00064 -0.00033 0.00031 2.09261 A4 2.07691 0.00002 0.00071 -0.00017 0.00053 2.07744 A5 2.10107 0.00000 -0.00044 0.00017 -0.00027 2.10080 A6 2.10520 -0.00002 -0.00027 0.00001 -0.00026 2.10494 A7 2.10137 0.00010 -0.00027 0.00007 -0.00020 2.10117 A8 2.20906 -0.00017 -0.00059 -0.00014 -0.00072 2.20834 A9 1.97269 0.00007 0.00087 0.00008 0.00093 1.97362 A10 2.10294 -0.00021 -0.00041 -0.00015 -0.00055 2.10238 A11 1.97217 0.00015 0.00133 -0.00005 0.00126 1.97343 A12 2.20802 0.00006 -0.00094 0.00020 -0.00072 2.20730 A13 2.07648 0.00005 0.00049 0.00003 0.00052 2.07700 A14 2.10560 -0.00007 -0.00016 -0.00009 -0.00025 2.10535 A15 2.10110 0.00001 -0.00033 0.00007 -0.00026 2.10084 A16 2.10411 0.00005 -0.00017 0.00012 -0.00005 2.10406 A17 2.09266 -0.00005 0.00051 -0.00031 0.00020 2.09286 A18 2.08642 0.00000 -0.00034 0.00019 -0.00015 2.08627 A19 1.96818 -0.00015 0.00266 0.00003 0.00266 1.97084 A20 1.94716 -0.00003 -0.00310 -0.00061 -0.00369 1.94346 A21 1.95709 0.00010 0.00023 0.00003 0.00027 1.95736 A22 1.89782 0.00005 0.00033 0.00018 0.00054 1.89836 A23 1.79246 0.00003 0.00117 0.00083 0.00200 1.79446 A24 1.89361 0.00002 -0.00102 -0.00037 -0.00143 1.89219 A25 1.94582 -0.00001 -0.00158 -0.00031 -0.00185 1.94398 A26 1.96824 0.00000 -0.00043 -0.00022 -0.00066 1.96758 A27 1.95630 0.00012 0.00283 -0.00047 0.00235 1.95865 A28 1.90140 -0.00020 -0.00252 0.00003 -0.00250 1.89889 A29 1.89166 0.00003 0.00172 0.00078 0.00249 1.89415 A30 1.79311 0.00006 0.00007 0.00027 0.00037 1.79347 A31 1.51783 -0.00027 0.00044 -0.00004 0.00034 1.51817 A32 1.50990 -0.00039 0.00030 0.00005 0.00032 1.51022 A33 3.02360 -0.00009 0.00072 0.00015 0.00103 3.02463 A34 3.02623 -0.00067 0.00052 -0.00011 0.00054 3.02677 A35 1.50702 0.00018 0.00012 0.00012 0.00024 1.50726 A36 1.74808 0.00048 -0.00088 -0.00013 -0.00084 1.74724 D1 -0.00500 0.00004 -0.00047 0.00132 0.00085 -0.00415 D2 3.14030 0.00001 0.00032 -0.00044 -0.00012 3.14019 D3 3.13703 0.00003 -0.00069 0.00146 0.00077 3.13780 D4 -0.00085 0.00000 0.00010 -0.00029 -0.00020 -0.00105 D5 0.00081 0.00000 -0.00082 -0.00023 -0.00105 -0.00024 D6 -3.14063 -0.00001 -0.00067 -0.00001 -0.00068 -3.14131 D7 -3.14122 0.00000 -0.00060 -0.00037 -0.00097 3.14099 D8 0.00052 0.00000 -0.00045 -0.00015 -0.00060 -0.00008 D9 0.00369 -0.00003 0.00175 -0.00104 0.00072 0.00441 D10 3.13233 0.00003 0.00231 -0.00019 0.00212 3.13444 D11 3.14156 0.00000 0.00096 0.00072 0.00169 -3.13994 D12 -0.01298 0.00006 0.00152 0.00157 0.00309 -0.00990 D13 0.00183 0.00000 -0.00178 -0.00033 -0.00212 -0.00029 D14 3.13288 0.00005 -0.00365 -0.00006 -0.00373 3.12915 D15 -3.12846 -0.00006 -0.00226 -0.00107 -0.00333 -3.13179 D16 0.00259 0.00000 -0.00414 -0.00080 -0.00494 -0.00235 D17 -0.74891 0.00003 0.00600 0.00119 0.00717 -0.74174 D18 -2.89069 0.00010 0.00593 0.00138 0.00729 -2.88341 D19 1.26429 0.00004 0.00935 0.00228 0.01161 1.27590 D20 2.38055 0.00009 0.00652 0.00198 0.00847 2.38902 D21 0.23876 0.00016 0.00645 0.00218 0.00859 0.24735 D22 -1.88944 0.00010 0.00987 0.00307 0.01291 -1.87653 D23 -0.00601 0.00004 0.00048 0.00142 0.00191 -0.00410 D24 3.13976 0.00001 0.00095 -0.00059 0.00037 3.14013 D25 -3.13552 -0.00003 0.00262 0.00111 0.00374 -3.13178 D26 0.01025 -0.00005 0.00309 -0.00090 0.00220 0.01244 D27 -0.24237 -0.00018 -0.00047 -0.00098 -0.00143 -0.24380 D28 -2.38788 0.00008 0.00436 -0.00062 0.00372 -2.38416 D29 1.88177 -0.00006 0.00264 -0.00052 0.00214 1.88391 D30 2.88791 -0.00013 -0.00247 -0.00068 -0.00315 2.88476 D31 0.74240 0.00014 0.00235 -0.00033 0.00200 0.74440 D32 -1.27113 -0.00001 0.00064 -0.00023 0.00042 -1.27071 D33 0.00470 -0.00003 0.00080 -0.00114 -0.00034 0.00437 D34 -3.13704 -0.00003 0.00066 -0.00136 -0.00071 -3.13775 D35 -3.14105 -0.00001 0.00033 0.00086 0.00120 -3.13985 D36 0.00039 0.00000 0.00019 0.00064 0.00083 0.00122 D37 -0.30639 -0.00017 -0.00547 -0.00222 -0.00764 -0.31403 D38 2.85369 -0.00007 -0.00532 -0.00145 -0.00692 2.84677 D39 -0.45221 -0.00009 0.01928 0.00198 0.02124 -0.43097 D40 -2.48793 0.00000 -0.00696 -0.00198 -0.00887 -2.49680 D41 0.67215 0.00010 -0.00681 -0.00121 -0.00815 0.66400 D42 -2.63375 0.00008 0.01778 0.00223 0.02001 -2.61374 D43 1.85804 -0.00006 -0.00798 -0.00285 -0.01075 1.84729 D44 -1.26506 0.00004 -0.00783 -0.00208 -0.01004 -1.27510 D45 1.71222 0.00002 0.01676 0.00135 0.01812 1.73034 D46 0.30768 0.00016 0.00331 0.00184 0.00512 0.31279 D47 0.46870 0.00009 0.00376 0.00846 0.01223 0.48093 D48 -2.85106 0.00016 0.00628 0.00235 0.00862 -2.84244 D49 2.49094 0.00001 -0.00015 0.00137 0.00120 2.49214 D50 2.65196 -0.00006 0.00029 0.00799 0.00831 2.66027 D51 -0.66780 0.00001 0.00281 0.00188 0.00470 -0.66310 D52 -1.85350 0.00000 -0.00042 0.00209 0.00164 -1.85186 D53 -1.69248 -0.00007 0.00002 0.00871 0.00875 -1.68373 D54 1.27095 0.00000 0.00255 0.00260 0.00514 1.27609 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.027386 0.001800 NO RMS Displacement 0.005390 0.001200 NO Predicted change in Energy=-6.343491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.441715 0.545680 -0.128333 2 6 0 -2.484079 1.529167 0.157629 3 6 0 -1.210298 1.135079 0.563648 4 6 0 -0.889686 -0.234547 0.679364 5 6 0 -1.842063 -1.209985 0.389676 6 6 0 -3.124118 -0.809935 -0.013382 7 1 0 0.023603 2.867445 0.187409 8 1 0 -4.440633 0.844408 -0.442818 9 1 0 -2.734473 2.583588 0.065791 10 6 0 -0.083168 2.021552 0.895444 11 6 0 0.500899 -0.467722 1.102840 12 1 0 -1.597599 -2.266099 0.476599 13 1 0 -3.876031 -1.564809 -0.238396 14 16 0 1.525304 1.081479 0.953583 15 1 0 0.993385 -1.278368 0.528817 16 1 0 0.565133 -0.832042 2.143583 17 1 0 -0.225169 2.530488 1.865583 18 8 0 2.188725 2.386883 0.858960 19 8 0 2.697544 0.201893 1.032880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402173 0.000000 3 C 2.409450 1.393799 0.000000 4 C 2.788186 2.434129 1.411402 0.000000 5 C 2.430964 2.822939 2.434896 1.393707 0.000000 6 C 1.397059 2.431109 2.789040 2.409078 1.402199 7 H 4.183147 2.842594 2.159899 3.270852 4.488548 8 H 1.089025 2.158133 3.395957 3.877197 3.415574 9 H 2.165859 1.087628 2.160822 3.423681 3.910562 10 C 3.808695 2.559528 1.471851 2.405649 3.713805 11 C 4.252879 3.713634 2.405804 1.472219 2.559106 12 H 3.416549 3.910452 3.424264 2.160893 1.087517 13 H 2.157524 3.415707 3.877989 3.395606 2.158102 14 S 5.111644 4.112069 2.763773 2.763927 4.111928 15 H 4.840362 4.484728 3.268356 2.158282 2.839682 16 H 4.807761 4.337859 3.085112 2.148823 3.002270 17 H 4.273328 3.003735 2.147715 3.081252 4.334026 18 O 6.005550 4.802357 3.634223 4.047315 5.422632 19 O 6.257565 5.420050 4.045027 3.630933 4.797410 6 7 8 9 10 6 C 0.000000 7 H 4.844748 0.000000 8 H 2.157423 4.941586 0.000000 9 H 3.416736 2.775311 2.488857 0.000000 10 C 4.253312 1.108264 4.707878 2.834365 0.000000 11 C 3.808386 3.491298 5.341299 4.566573 2.565274 12 H 2.165815 5.391215 4.313168 4.998070 4.566496 13 H 1.088963 5.918897 2.482919 4.313337 5.341666 14 S 5.111711 2.455973 6.131765 4.603282 1.863948 15 H 4.179382 4.271393 5.914287 5.387580 3.490395 16 H 4.273589 4.219726 5.878576 5.183740 3.181376 17 H 4.805501 1.729652 5.093301 3.088475 1.104693 18 O 6.261543 2.317256 6.929808 4.990560 2.301368 19 O 6.000851 3.869102 7.317382 6.009538 3.326020 11 12 13 14 15 11 C 0.000000 12 H 2.833731 0.000000 13 H 4.707444 2.488831 0.000000 14 S 1.863251 4.602859 6.131727 0.000000 15 H 1.108689 2.773361 4.937801 2.456062 0.000000 16 H 1.104538 3.084277 5.092614 2.449407 1.729183 17 H 3.177768 5.178811 5.875966 2.448576 4.216538 18 O 3.325207 6.011047 7.321293 1.467365 3.869353 19 O 2.297505 4.984845 6.924541 1.467688 2.312879 16 17 18 19 16 H 0.000000 17 H 3.465324 0.000000 18 O 3.827243 2.619312 0.000000 19 O 2.617224 3.828577 2.250184 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 3.192969 -0.698288 -0.149731 2 6 0 1.992971 -1.411608 -0.018312 3 6 0 0.798652 -0.706477 0.119777 4 6 0 0.798945 0.704924 0.121618 5 6 0 1.992667 1.411329 -0.014176 6 6 0 3.192930 0.698769 -0.147549 7 1 0 -0.725349 -2.137098 -0.424195 8 1 0 4.131334 -1.240928 -0.254552 9 1 0 1.996643 -2.499224 -0.021740 10 6 0 -0.548157 -1.283376 0.259918 11 6 0 -0.548400 1.281899 0.260142 12 1 0 1.995939 2.498841 -0.014484 13 1 0 4.131087 1.241988 -0.250580 14 16 0 -1.869326 -0.000333 -0.027510 15 1 0 -0.722209 2.134294 -0.427175 16 1 0 -0.708930 1.734090 1.255007 17 1 0 -0.707707 -1.731233 1.257072 18 8 0 -2.797275 -1.123736 -0.200819 19 8 0 -2.792358 1.126431 -0.207845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6610625 0.6515610 0.5316902 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 338.1758750995 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000002 -0.000103 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.117002016320E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0003 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 0.000067301 0.000249370 0.000033704 2 6 -0.000106645 -0.000005326 -0.000038396 3 6 -0.000154483 -0.000209926 -0.000330485 4 6 0.000225178 0.000057064 -0.000230779 5 6 -0.000249350 0.000068716 -0.000082854 6 6 0.000217954 -0.000164858 0.000086256 7 1 -0.000107822 -0.000078967 -0.000127275 8 1 0.000007296 -0.000015224 -0.000002592 9 1 0.000020554 -0.000013900 0.000020047 10 6 -0.000055293 -0.000062775 0.000523856 11 6 -0.000876430 -0.000178944 0.000559209 12 1 0.000038686 -0.000011240 0.000025154 13 1 -0.000028969 0.000011396 -0.000012490 14 16 0.001611643 -0.000056557 -0.000489632 15 1 0.000003189 0.000115040 -0.000037138 16 1 0.000018170 0.000129174 0.000026190 17 1 0.000059761 -0.000016339 0.000000584 18 8 -0.000682214 0.000624050 0.000161679 19 8 -0.000008525 -0.000440755 -0.000085037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611643 RMS 0.000322084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017125 RMS 0.000176618 Search for a local minimum. Step number 28 out of a maximum of 114 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 22 23 24 25 26 27 28 DE= -1.41D-05 DEPred=-6.34D-06 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 3.5076D+00 1.6157D-01 Trust test= 2.22D+00 RLast= 5.39D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00107 0.00307 0.00907 0.01535 0.01682 Eigenvalues --- 0.01717 0.01841 0.02057 0.02080 0.02143 Eigenvalues --- 0.02187 0.02393 0.03562 0.05075 0.05537 Eigenvalues --- 0.06852 0.07915 0.08962 0.10006 0.10341 Eigenvalues --- 0.15549 0.15995 0.16020 0.16088 0.16369 Eigenvalues --- 0.22023 0.22644 0.22820 0.23551 0.24990 Eigenvalues --- 0.30663 0.33657 0.34778 0.34823 0.34966 Eigenvalues --- 0.35088 0.35105 0.35487 0.35864 0.37336 Eigenvalues --- 0.38504 0.40058 0.43944 0.45717 0.49416 Eigenvalues --- 0.52789 0.55244 0.60272 0.88181 1.95352 Eigenvalues --- 2.92602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.49150422D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32189 -0.25098 -0.33047 0.37598 -0.11642 Iteration 1 RMS(Cart)= 0.00226260 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64972 -0.00018 -0.00007 -0.00016 -0.00024 2.64949 R2 2.64006 0.00014 0.00021 0.00002 0.00023 2.64029 R3 2.05796 -0.00001 -0.00001 -0.00002 -0.00003 2.05793 R4 2.63390 -0.00003 0.00011 -0.00012 -0.00002 2.63388 R5 2.05532 -0.00002 0.00008 -0.00010 -0.00002 2.05530 R6 2.66716 -0.00023 0.00009 -0.00008 0.00001 2.66717 R7 2.78140 0.00005 0.00000 0.00017 0.00017 2.78156 R8 2.63373 0.00003 0.00003 0.00016 0.00018 2.63391 R9 2.78209 -0.00006 -0.00008 0.00015 0.00007 2.78216 R10 2.64977 -0.00014 -0.00004 -0.00022 -0.00026 2.64951 R11 2.05511 0.00002 0.00005 0.00005 0.00010 2.05521 R12 2.05784 0.00001 0.00001 0.00002 0.00004 2.05788 R13 2.09432 0.00001 -0.00041 -0.00017 -0.00058 2.09374 R14 3.52235 0.00014 0.00170 0.00039 0.00209 3.52444 R15 2.08757 -0.00001 0.00001 -0.00030 -0.00029 2.08728 R16 3.52103 0.00050 0.00045 0.00041 0.00085 3.52189 R17 2.09512 -0.00006 0.00014 -0.00005 0.00009 2.09521 R18 2.08727 -0.00002 -0.00027 -0.00008 -0.00035 2.08693 R19 2.77292 0.00024 -0.00046 -0.00012 -0.00059 2.77233 R20 2.77353 0.00025 0.00115 -0.00012 0.00103 2.77456 A1 2.10430 -0.00003 -0.00014 0.00009 -0.00004 2.10426 A2 2.08627 0.00003 0.00003 0.00009 0.00013 2.08640 A3 2.09261 0.00000 0.00011 -0.00019 -0.00008 2.09253 A4 2.07744 -0.00006 0.00010 -0.00011 -0.00001 2.07743 A5 2.10080 0.00005 0.00000 0.00017 0.00017 2.10097 A6 2.10494 0.00001 -0.00011 -0.00006 -0.00016 2.10478 A7 2.10117 0.00014 0.00008 0.00009 0.00018 2.10135 A8 2.20834 -0.00006 -0.00030 -0.00008 -0.00038 2.20796 A9 1.97362 -0.00008 0.00023 -0.00001 0.00021 1.97383 A10 2.10238 -0.00006 -0.00025 -0.00001 -0.00026 2.10213 A11 1.97343 -0.00003 0.00042 -0.00007 0.00034 1.97377 A12 2.20730 0.00010 -0.00017 0.00009 -0.00009 2.20721 A13 2.07700 -0.00001 0.00023 -0.00010 0.00012 2.07712 A14 2.10535 -0.00004 -0.00023 -0.00002 -0.00025 2.10509 A15 2.10084 0.00004 0.00001 0.00013 0.00013 2.10097 A16 2.10406 0.00001 -0.00002 0.00004 0.00001 2.10407 A17 2.09286 -0.00004 0.00004 -0.00018 -0.00014 2.09272 A18 2.08627 0.00002 -0.00002 0.00014 0.00012 2.08639 A19 1.97084 -0.00021 0.00053 -0.00012 0.00042 1.97126 A20 1.94346 0.00026 -0.00095 -0.00039 -0.00134 1.94213 A21 1.95736 -0.00001 -0.00007 -0.00007 -0.00015 1.95721 A22 1.89836 -0.00009 0.00018 0.00015 0.00033 1.89869 A23 1.79446 0.00008 0.00094 0.00049 0.00144 1.79590 A24 1.89219 -0.00005 -0.00052 0.00000 -0.00052 1.89167 A25 1.94398 0.00017 -0.00049 -0.00030 -0.00080 1.94318 A26 1.96758 -0.00009 -0.00009 -0.00007 -0.00017 1.96741 A27 1.95865 0.00005 0.00060 -0.00012 0.00048 1.95913 A28 1.89889 -0.00015 -0.00100 0.00005 -0.00095 1.89794 A29 1.89415 -0.00007 0.00039 0.00035 0.00074 1.89490 A30 1.79347 0.00009 0.00067 0.00014 0.00081 1.79428 A31 1.51817 -0.00038 0.00009 -0.00028 -0.00019 1.51798 A32 1.51022 -0.00062 -0.00012 0.00038 0.00028 1.51049 A33 3.02463 -0.00024 0.00025 -0.00030 -0.00005 3.02458 A34 3.02677 -0.00102 -0.00013 -0.00003 -0.00018 3.02660 A35 1.50726 0.00015 0.00013 -0.00006 0.00006 1.50732 A36 1.74724 0.00086 -0.00010 -0.00005 -0.00015 1.74709 D1 -0.00415 0.00002 0.00023 -0.00032 -0.00009 -0.00424 D2 3.14019 0.00002 0.00026 0.00039 0.00065 3.14084 D3 3.13780 0.00001 0.00006 -0.00022 -0.00016 3.13764 D4 -0.00105 0.00001 0.00009 0.00050 0.00058 -0.00046 D5 -0.00024 0.00000 -0.00026 -0.00020 -0.00045 -0.00070 D6 -3.14131 -0.00001 -0.00032 -0.00006 -0.00038 3.14149 D7 3.14099 0.00001 -0.00008 -0.00031 -0.00039 3.14060 D8 -0.00008 0.00000 -0.00014 -0.00017 -0.00031 -0.00039 D9 0.00441 -0.00002 0.00023 0.00049 0.00071 0.00512 D10 3.13444 0.00005 0.00101 0.00079 0.00180 3.13624 D11 -3.13994 -0.00003 0.00020 -0.00023 -0.00003 -3.13996 D12 -0.00990 0.00004 0.00098 0.00008 0.00105 -0.00885 D13 -0.00029 0.00001 -0.00068 -0.00013 -0.00081 -0.00110 D14 3.12915 0.00007 -0.00072 -0.00007 -0.00079 3.12835 D15 -3.13179 -0.00005 -0.00135 -0.00040 -0.00175 -3.13354 D16 -0.00235 0.00001 -0.00140 -0.00033 -0.00173 -0.00409 D17 -0.74174 0.00003 0.00137 0.00156 0.00293 -0.73881 D18 -2.88341 0.00011 0.00146 0.00174 0.00320 -2.88021 D19 1.27590 -0.00001 0.00287 0.00206 0.00493 1.28082 D20 2.38902 0.00010 0.00210 0.00184 0.00394 2.39296 D21 0.24735 0.00018 0.00219 0.00202 0.00421 0.25156 D22 -1.87653 0.00006 0.00360 0.00234 0.00594 -1.87059 D23 -0.00410 0.00001 0.00065 -0.00039 0.00026 -0.00383 D24 3.14013 0.00002 0.00037 0.00046 0.00083 3.14096 D25 -3.13178 -0.00006 0.00070 -0.00046 0.00024 -3.13154 D26 0.01244 -0.00005 0.00042 0.00038 0.00080 0.01325 D27 -0.24380 -0.00016 -0.00013 -0.00151 -0.00164 -0.24544 D28 -2.38416 -0.00001 0.00163 -0.00131 0.00032 -2.38384 D29 1.88391 -0.00009 0.00045 -0.00137 -0.00091 1.88300 D30 2.88476 -0.00009 -0.00018 -0.00144 -0.00162 2.88314 D31 0.74440 0.00005 0.00157 -0.00124 0.00034 0.74474 D32 -1.27071 -0.00003 0.00040 -0.00130 -0.00089 -1.27160 D33 0.00437 -0.00001 -0.00019 0.00055 0.00036 0.00473 D34 -3.13775 0.00000 -0.00012 0.00042 0.00029 -3.13746 D35 -3.13985 -0.00003 0.00009 -0.00029 -0.00020 -3.14005 D36 0.00122 -0.00002 0.00015 -0.00042 -0.00027 0.00095 D37 -0.31403 -0.00017 -0.00182 -0.00233 -0.00415 -0.31818 D38 2.84677 -0.00001 -0.00113 -0.00154 -0.00265 2.84412 D39 -0.43097 -0.00009 0.00158 0.00061 0.00219 -0.42878 D40 -2.49680 -0.00001 -0.00198 -0.00202 -0.00400 -2.50080 D41 0.66400 0.00015 -0.00128 -0.00122 -0.00250 0.66150 D42 -2.61374 0.00006 0.00142 0.00092 0.00234 -2.61140 D43 1.84729 -0.00004 -0.00291 -0.00267 -0.00558 1.84171 D44 -1.27510 0.00012 -0.00221 -0.00188 -0.00408 -1.27917 D45 1.73034 0.00004 0.00050 0.00027 0.00077 1.73111 D46 0.31279 0.00016 0.00111 0.00217 0.00328 0.31607 D47 0.48093 0.00008 0.00715 0.00912 0.01627 0.49719 D48 -2.84244 0.00014 0.00153 0.00247 0.00401 -2.83843 D49 2.49214 0.00005 -0.00007 0.00191 0.00184 2.49398 D50 2.66027 -0.00003 0.00597 0.00886 0.01483 2.67510 D51 -0.66310 0.00003 0.00035 0.00222 0.00257 -0.66053 D52 -1.85186 0.00004 0.00040 0.00228 0.00268 -1.84918 D53 -1.68373 -0.00004 0.00645 0.00923 0.01567 -1.66806 D54 1.27609 0.00002 0.00082 0.00258 0.00341 1.27950 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.011785 0.001800 NO RMS Displacement 0.002263 0.001200 NO Predicted change in Energy=-2.195434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.441110 0.545769 -0.129951 2 6 0 -2.483563 1.529201 0.155890 3 6 0 -1.210273 1.135169 0.563470 4 6 0 -0.889649 -0.234383 0.680081 5 6 0 -1.842198 -1.209834 0.390534 6 6 0 -3.123857 -0.809919 -0.013437 7 1 0 0.021693 2.870120 0.192081 8 1 0 -4.439724 0.844312 -0.445514 9 1 0 -2.733628 2.583642 0.063494 10 6 0 -0.084091 2.022207 0.897365 11 6 0 0.500752 -0.467770 1.104175 12 1 0 -1.597948 -2.265935 0.478887 13 1 0 -3.875952 -1.564753 -0.238074 14 16 0 1.525411 1.081456 0.951345 15 1 0 0.993177 -1.278668 0.530367 16 1 0 0.565085 -0.830699 2.145203 17 1 0 -0.225585 2.526566 1.869791 18 8 0 2.188911 2.386456 0.856523 19 8 0 2.698109 0.201218 1.026644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402049 0.000000 3 C 2.409328 1.393790 0.000000 4 C 2.788322 2.434248 1.411407 0.000000 5 C 2.430959 2.822891 2.434805 1.393805 0.000000 6 C 1.397180 2.431076 2.788906 2.409128 1.402061 7 H 4.182979 2.841774 2.160028 3.272098 4.489932 8 H 1.089008 2.158084 3.395880 3.877316 3.415499 9 H 2.165843 1.087619 2.160708 3.423697 3.910506 10 C 3.808520 2.559356 1.471940 2.405895 3.714014 11 C 4.253070 3.713929 2.406113 1.472257 2.559171 12 H 3.416666 3.910460 3.424172 2.160872 1.087573 13 H 2.157563 3.415627 3.877873 3.395717 2.158071 14 S 5.111017 4.111580 2.763566 2.763608 4.111606 15 H 4.840196 4.484650 3.268470 2.158236 2.839656 16 H 4.808387 4.338288 3.085192 2.149053 3.002935 17 H 4.273421 3.005105 2.147573 3.078836 4.331549 18 O 6.004864 4.801852 3.634013 4.046907 5.422203 19 O 6.256711 5.419545 4.045027 3.630683 4.796883 6 7 8 9 10 6 C 0.000000 7 H 4.845555 0.000000 8 H 2.157469 4.941120 0.000000 9 H 3.416789 2.773157 2.489000 0.000000 10 C 4.253313 1.107958 4.707685 2.833831 0.000000 11 C 3.808401 3.493268 5.341479 4.566765 2.566086 12 H 2.165818 5.393009 4.313217 4.998071 4.566732 13 H 1.088982 5.919862 2.482834 4.313354 5.341695 14 S 5.111145 2.457024 6.131092 4.602636 1.865053 15 H 4.179166 4.274419 5.914035 5.387438 3.491557 16 H 4.274161 4.219718 5.879251 5.183893 3.180818 17 H 4.804026 1.730285 5.094074 3.091319 1.104541 18 O 6.260923 2.317811 6.929092 4.989907 2.302365 19 O 5.999955 3.870753 7.316384 6.008940 3.327664 11 12 13 14 15 11 C 0.000000 12 H 2.833535 0.000000 13 H 4.707498 2.488974 0.000000 14 S 1.863702 4.602566 6.131220 0.000000 15 H 1.108735 2.773315 4.937688 2.455745 0.000000 16 H 1.104354 3.084675 5.093294 2.450278 1.729634 17 H 3.174867 5.175525 5.874280 2.449055 4.214172 18 O 3.325330 6.010628 7.320707 1.467054 3.869017 19 O 2.298246 4.984273 6.923614 1.468233 2.311524 16 17 18 19 16 H 0.000000 17 H 3.460092 0.000000 18 O 3.827218 2.622238 0.000000 19 O 2.620271 3.829637 2.250219 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 3.192518 -0.698210 -0.151911 2 6 0 1.992728 -1.411552 -0.020042 3 6 0 0.798623 -0.706509 0.120230 4 6 0 0.798675 0.704896 0.122952 5 6 0 1.992449 1.411331 -0.013222 6 6 0 3.192495 0.698965 -0.148129 7 1 0 -0.725211 -2.139742 -0.417818 8 1 0 4.130802 -1.240653 -0.258292 9 1 0 1.996221 -2.499158 -0.024086 10 6 0 -0.547703 -1.284053 0.263253 11 6 0 -0.548513 1.282033 0.262735 12 1 0 1.995624 2.498898 -0.012085 13 1 0 4.130679 1.242170 -0.251187 14 16 0 -1.869133 -0.000504 -0.027860 15 1 0 -0.722592 2.134671 -0.424286 16 1 0 -0.709075 1.732910 1.257987 17 1 0 -0.706574 -1.727178 1.262459 18 8 0 -2.797063 -1.123548 -0.200968 19 8 0 -2.791859 1.126640 -0.211797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6594292 0.6516467 0.5317896 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 338.1675267904 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000004 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.116960206739E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0003 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 0.000044183 0.000149000 0.000006459 2 6 -0.000127540 0.000021915 0.000002631 3 6 -0.000043249 -0.000168331 -0.000243265 4 6 0.000180177 0.000065583 -0.000218613 5 6 -0.000147718 0.000039015 -0.000026642 6 6 0.000144424 -0.000097514 0.000039432 7 1 -0.000072149 -0.000014123 -0.000149397 8 1 -0.000001614 -0.000012541 -0.000001587 9 1 0.000011595 -0.000004638 0.000000672 10 6 0.000161967 -0.000444018 0.000436742 11 6 -0.000834301 0.000034022 0.000443356 12 1 0.000029886 0.000005282 0.000000869 13 1 -0.000020377 0.000013522 -0.000010993 14 16 0.001726830 -0.000380702 -0.000336191 15 1 -0.000015575 0.000075769 0.000011412 16 1 0.000032900 0.000143652 0.000047924 17 1 0.000067466 0.000028071 0.000000300 18 8 -0.000724119 0.000771444 0.000197524 19 8 -0.000412785 -0.000225408 -0.000200633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726830 RMS 0.000332554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112275 RMS 0.000189106 Search for a local minimum. Step number 29 out of a maximum of 114 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 22 23 24 25 26 27 28 29 DE= -4.18D-06 DEPred=-2.20D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 3.5076D+00 9.6779D-02 Trust test= 1.90D+00 RLast= 3.23D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00077 0.00198 0.00807 0.01610 0.01682 Eigenvalues --- 0.01830 0.01852 0.02057 0.02093 0.02150 Eigenvalues --- 0.02258 0.02395 0.03700 0.04791 0.05173 Eigenvalues --- 0.06789 0.07894 0.08988 0.09864 0.10430 Eigenvalues --- 0.15563 0.15976 0.16017 0.16088 0.16370 Eigenvalues --- 0.22023 0.22692 0.22832 0.23461 0.25527 Eigenvalues --- 0.29489 0.33766 0.34787 0.34832 0.34875 Eigenvalues --- 0.35085 0.35207 0.35402 0.35732 0.37050 Eigenvalues --- 0.37966 0.40372 0.44085 0.46287 0.49443 Eigenvalues --- 0.52674 0.54447 0.60539 0.99236 1.84679 Eigenvalues --- 2.53510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.26414013D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.65344 -1.53106 -0.32861 0.26636 -0.06013 Iteration 1 RMS(Cart)= 0.00604684 RMS(Int)= 0.00005878 Iteration 2 RMS(Cart)= 0.00002795 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64949 -0.00011 -0.00044 -0.00011 -0.00055 2.64894 R2 2.64029 0.00008 0.00019 0.00034 0.00054 2.64083 R3 2.05793 0.00000 -0.00009 0.00006 -0.00003 2.05789 R4 2.63388 0.00004 0.00003 0.00017 0.00019 2.63408 R5 2.05530 -0.00001 -0.00004 -0.00001 -0.00006 2.05524 R6 2.66717 -0.00029 -0.00002 -0.00009 -0.00009 2.66708 R7 2.78156 -0.00001 0.00035 0.00015 0.00050 2.78206 R8 2.63391 0.00000 0.00045 -0.00001 0.00044 2.63434 R9 2.78216 -0.00011 0.00006 0.00030 0.00037 2.78253 R10 2.64951 -0.00008 -0.00052 -0.00006 -0.00058 2.64893 R11 2.05521 0.00000 0.00020 -0.00001 0.00019 2.05540 R12 2.05788 0.00001 0.00004 0.00006 0.00010 2.05798 R13 2.09374 0.00008 -0.00095 -0.00010 -0.00105 2.09269 R14 3.52444 -0.00017 0.00332 0.00073 0.00404 3.52848 R15 2.08728 0.00000 -0.00053 -0.00022 -0.00075 2.08653 R16 3.52189 0.00034 0.00155 0.00040 0.00195 3.52383 R17 2.09521 -0.00007 0.00011 -0.00002 0.00009 2.09530 R18 2.08693 0.00000 -0.00059 -0.00009 -0.00068 2.08624 R19 2.77233 0.00035 -0.00099 0.00018 -0.00080 2.77153 R20 2.77456 -0.00020 0.00172 -0.00024 0.00148 2.77604 A1 2.10426 -0.00003 -0.00003 -0.00005 -0.00008 2.10418 A2 2.08640 0.00003 0.00026 0.00013 0.00039 2.08679 A3 2.09253 0.00000 -0.00023 -0.00009 -0.00032 2.09221 A4 2.07743 -0.00006 -0.00003 -0.00012 -0.00016 2.07728 A5 2.10097 0.00004 0.00030 0.00017 0.00047 2.10144 A6 2.10478 0.00002 -0.00028 -0.00005 -0.00032 2.10446 A7 2.10135 0.00011 0.00028 0.00019 0.00047 2.10182 A8 2.20796 0.00001 -0.00063 -0.00016 -0.00078 2.20718 A9 1.97383 -0.00012 0.00037 -0.00002 0.00033 1.97416 A10 2.10213 -0.00002 -0.00049 -0.00006 -0.00055 2.10158 A11 1.97377 -0.00008 0.00056 -0.00010 0.00045 1.97423 A12 2.20721 0.00010 -0.00008 0.00016 0.00009 2.20731 A13 2.07712 -0.00001 0.00021 -0.00001 0.00019 2.07731 A14 2.10509 -0.00002 -0.00043 -0.00016 -0.00059 2.10450 A15 2.10097 0.00004 0.00022 0.00018 0.00040 2.10137 A16 2.10407 0.00001 0.00006 0.00006 0.00011 2.10419 A17 2.09272 -0.00003 -0.00032 -0.00019 -0.00051 2.09221 A18 2.08639 0.00002 0.00026 0.00013 0.00040 2.08679 A19 1.97126 -0.00020 0.00057 -0.00017 0.00043 1.97168 A20 1.94213 0.00032 -0.00220 -0.00080 -0.00305 1.93908 A21 1.95721 -0.00002 -0.00023 0.00026 0.00003 1.95724 A22 1.89869 -0.00013 0.00058 0.00032 0.00092 1.89961 A23 1.79590 0.00007 0.00250 0.00062 0.00312 1.79901 A24 1.89167 -0.00006 -0.00090 -0.00012 -0.00102 1.89065 A25 1.94318 0.00019 -0.00134 -0.00069 -0.00207 1.94111 A26 1.96741 -0.00011 -0.00026 0.00007 -0.00019 1.96722 A27 1.95913 0.00005 0.00077 0.00012 0.00090 1.96004 A28 1.89794 -0.00013 -0.00159 0.00005 -0.00153 1.89641 A29 1.89490 -0.00010 0.00112 0.00047 0.00160 1.89650 A30 1.79428 0.00007 0.00151 0.00006 0.00157 1.79585 A31 1.51798 -0.00038 -0.00032 -0.00040 -0.00072 1.51725 A32 1.51049 -0.00071 0.00042 0.00027 0.00074 1.51124 A33 3.02458 -0.00026 -0.00012 0.00003 -0.00012 3.02446 A34 3.02660 -0.00111 -0.00034 -0.00039 -0.00080 3.02580 A35 1.50732 0.00013 0.00008 0.00034 0.00042 1.50773 A36 1.74709 0.00097 -0.00020 -0.00022 -0.00045 1.74664 D1 -0.00424 0.00002 0.00011 0.00049 0.00061 -0.00363 D2 3.14084 0.00001 0.00087 0.00008 0.00095 -3.14140 D3 3.13764 0.00001 0.00011 0.00027 0.00038 3.13802 D4 -0.00046 0.00000 0.00087 -0.00015 0.00072 0.00026 D5 -0.00070 0.00001 -0.00078 0.00004 -0.00074 -0.00144 D6 3.14149 -0.00001 -0.00053 -0.00029 -0.00083 3.14066 D7 3.14060 0.00002 -0.00078 0.00027 -0.00051 3.14009 D8 -0.00039 0.00000 -0.00053 -0.00007 -0.00060 -0.00099 D9 0.00512 -0.00003 0.00093 -0.00049 0.00045 0.00557 D10 3.13624 0.00003 0.00279 -0.00031 0.00248 3.13872 D11 -3.13996 -0.00002 0.00017 -0.00007 0.00010 -3.13986 D12 -0.00885 0.00004 0.00203 0.00011 0.00214 -0.00671 D13 -0.00110 0.00001 -0.00133 -0.00005 -0.00138 -0.00248 D14 3.12835 0.00007 -0.00121 -0.00008 -0.00129 3.12707 D15 -3.13354 -0.00004 -0.00295 -0.00020 -0.00315 -3.13669 D16 -0.00409 0.00001 -0.00282 -0.00023 -0.00306 -0.00715 D17 -0.73881 0.00004 0.00472 0.00303 0.00774 -0.73107 D18 -2.88021 0.00012 0.00519 0.00333 0.00852 -2.87169 D19 1.28082 -0.00002 0.00810 0.00389 0.01200 1.29282 D20 2.39296 0.00010 0.00646 0.00319 0.00965 2.40261 D21 0.25156 0.00018 0.00693 0.00350 0.01043 0.26199 D22 -1.87059 0.00004 0.00984 0.00405 0.01390 -1.85669 D23 -0.00383 0.00002 0.00066 0.00058 0.00124 -0.00260 D24 3.14096 0.00001 0.00120 -0.00015 0.00106 -3.14117 D25 -3.13154 -0.00005 0.00051 0.00062 0.00113 -3.13041 D26 0.01325 -0.00005 0.00105 -0.00011 0.00095 0.01420 D27 -0.24544 -0.00015 -0.00273 -0.00318 -0.00591 -0.25136 D28 -2.38384 -0.00004 0.00053 -0.00277 -0.00223 -2.38607 D29 1.88300 -0.00010 -0.00171 -0.00298 -0.00469 1.87831 D30 2.88314 -0.00009 -0.00260 -0.00321 -0.00582 2.87732 D31 0.74474 0.00001 0.00067 -0.00281 -0.00214 0.74261 D32 -1.27160 -0.00005 -0.00158 -0.00301 -0.00460 -1.27620 D33 0.00473 -0.00003 0.00039 -0.00057 -0.00019 0.00454 D34 -3.13746 -0.00001 0.00014 -0.00024 -0.00010 -3.13756 D35 -3.14005 -0.00002 -0.00015 0.00015 -0.00001 -3.14006 D36 0.00095 -0.00001 -0.00040 0.00048 0.00008 0.00102 D37 -0.31818 -0.00017 -0.00685 -0.00432 -0.01117 -0.32935 D38 2.84412 0.00002 -0.00421 -0.00284 -0.00702 2.83711 D39 -0.42878 -0.00007 0.00227 0.00219 0.00446 -0.42432 D40 -2.50080 -0.00005 -0.00647 -0.00378 -0.01026 -2.51106 D41 0.66150 0.00015 -0.00384 -0.00230 -0.00611 0.65539 D42 -2.61140 0.00005 0.00264 0.00272 0.00536 -2.60604 D43 1.84171 -0.00003 -0.00922 -0.00461 -0.01384 1.82787 D44 -1.27917 0.00016 -0.00658 -0.00313 -0.00969 -1.28886 D45 1.73111 0.00007 -0.00010 0.00190 0.00179 1.73290 D46 0.31607 0.00016 0.00543 0.00421 0.00964 0.32571 D47 0.49719 0.00008 0.02827 0.01668 0.04495 0.54215 D48 -2.83843 0.00014 0.00647 0.00497 0.01145 -2.82698 D49 2.49398 0.00006 0.00304 0.00386 0.00690 2.50088 D50 2.67510 -0.00002 0.02589 0.01633 0.04221 2.71731 D51 -0.66053 0.00005 0.00408 0.00462 0.00871 -0.65182 D52 -1.84918 0.00004 0.00458 0.00419 0.00876 -1.84042 D53 -1.66806 -0.00004 0.02742 0.01666 0.04408 -1.62398 D54 1.27950 0.00002 0.00561 0.00495 0.01057 1.29007 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.033213 0.001800 NO RMS Displacement 0.006053 0.001200 NO Predicted change in Energy=-5.704852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.439509 0.546036 -0.134022 2 6 0 -2.482638 1.529344 0.153083 3 6 0 -1.210368 1.135208 0.564086 4 6 0 -0.889742 -0.234147 0.682395 5 6 0 -1.842513 -1.209600 0.392476 6 6 0 -3.122873 -0.809846 -0.014690 7 1 0 0.016519 2.876166 0.203593 8 1 0 -4.437299 0.844057 -0.452612 9 1 0 -2.731875 2.583846 0.059530 10 6 0 -0.086007 2.023291 0.902473 11 6 0 0.500236 -0.467661 1.108483 12 1 0 -1.598481 -2.265662 0.483104 13 1 0 -3.875169 -1.564427 -0.239759 14 16 0 1.525564 1.081237 0.944655 15 1 0 0.992238 -1.280772 0.537357 16 1 0 0.564406 -0.825152 2.151019 17 1 0 -0.225286 2.516922 1.880260 18 8 0 2.189356 2.385503 0.848377 19 8 0 2.699001 0.199813 1.009068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401758 0.000000 3 C 2.409056 1.393893 0.000000 4 C 2.788644 2.434623 1.411358 0.000000 5 C 2.431020 2.822921 2.434581 1.394035 0.000000 6 C 1.397467 2.431020 2.788529 2.409197 1.401753 7 H 4.181820 2.839412 2.160124 3.274845 4.492790 8 H 1.088991 2.158052 3.395811 3.877619 3.415347 9 H 2.165844 1.087588 2.160582 3.423814 3.910506 10 C 3.808226 2.559181 1.472204 2.406336 3.714431 11 C 4.253586 3.714613 2.406600 1.472453 2.559611 12 H 3.416997 3.910590 3.423902 2.160805 1.087672 13 H 2.157553 3.415390 3.877547 3.395996 2.158082 14 S 5.109005 4.110118 2.762801 2.762738 4.110569 15 H 4.840285 4.485441 3.269426 2.158311 2.839343 16 H 4.809668 4.338188 3.084022 2.149579 3.005583 17 H 4.274688 3.009001 2.147518 3.073234 4.326187 18 O 6.002739 4.800413 3.633480 4.046105 5.421124 19 O 6.253625 5.417540 4.044272 3.629616 4.794995 6 7 8 9 10 6 C 0.000000 7 H 4.846660 0.000000 8 H 2.157518 4.939288 0.000000 9 H 3.416948 2.767647 2.489504 0.000000 10 C 4.253283 1.107402 4.707504 2.832913 0.000000 11 C 3.808612 3.497712 5.341991 4.567115 2.567287 12 H 2.165864 5.396734 4.313328 4.998172 4.567118 13 H 1.089036 5.921204 2.482356 4.313336 5.341739 14 S 5.109257 2.459300 6.128976 4.600768 1.867192 15 H 4.178596 4.282938 5.913950 5.388192 3.494675 16 H 4.276278 4.218104 5.880664 5.182766 3.177347 17 H 4.801482 1.731687 5.097237 3.098795 1.104146 18 O 6.258987 2.318991 6.926845 4.987999 2.304647 19 O 5.996808 3.873934 7.312888 6.006634 3.330571 11 12 13 14 15 11 C 0.000000 12 H 2.833464 0.000000 13 H 4.707953 2.489492 0.000000 14 S 1.864732 4.601568 6.129462 0.000000 15 H 1.108783 2.772143 4.937208 2.455487 0.000000 16 H 1.103992 3.087894 5.096291 2.452236 1.730472 17 H 3.166979 5.168251 5.871418 2.449902 4.208115 18 O 3.325858 6.009532 7.318775 1.466628 3.869289 19 O 2.299994 4.982325 6.920392 1.469017 2.308177 16 17 18 19 16 H 0.000000 17 H 3.444762 0.000000 18 O 3.826963 2.629172 0.000000 19 O 2.628897 3.831373 2.250067 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 3.191075 -0.698258 -0.157956 2 6 0 1.991935 -1.411574 -0.023165 3 6 0 0.798406 -0.706431 0.122439 4 6 0 0.798087 0.704920 0.127066 5 6 0 1.991936 1.411321 -0.010981 6 6 0 3.191169 0.699192 -0.151069 7 1 0 -0.724665 -2.145710 -0.401838 8 1 0 4.129093 -1.240216 -0.268882 9 1 0 1.994841 -2.499144 -0.028683 10 6 0 -0.547015 -1.285089 0.272040 11 6 0 -0.548833 1.282197 0.270858 12 1 0 1.994891 2.498983 -0.007395 13 1 0 4.129407 1.242105 -0.255725 14 16 0 -1.868448 -0.000731 -0.029032 15 1 0 -0.723430 2.137212 -0.413149 16 1 0 -0.709422 1.727715 1.268115 17 1 0 -0.704986 -1.717035 1.275836 18 8 0 -2.796445 -1.123102 -0.202538 19 8 0 -2.789945 1.126868 -0.222357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6551418 0.6519369 0.5321371 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 338.1551667196 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000001 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.116875909192E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0003 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 -0.000012997 -0.000054131 -0.000014083 2 6 -0.000053548 0.000028771 0.000010408 3 6 0.000112532 0.000008964 -0.000026552 4 6 0.000144226 0.000065395 -0.000138464 5 6 0.000109254 -0.000011096 -0.000020548 6 6 -0.000028107 0.000035215 -0.000013443 7 1 0.000020914 0.000115953 -0.000161717 8 1 -0.000009462 0.000002673 0.000004260 9 1 -0.000014406 0.000013215 -0.000011542 10 6 0.000553419 -0.001216729 0.000116172 11 6 -0.000817939 0.000438657 0.000243949 12 1 -0.000006200 0.000031728 -0.000014906 13 1 0.000012297 0.000008005 -0.000003696 14 16 0.001898970 -0.000780881 0.000020565 15 1 -0.000039792 0.000008478 0.000087116 16 1 0.000056099 0.000188429 0.000077316 17 1 0.000069160 0.000121594 0.000019886 18 8 -0.000917853 0.000983447 0.000298038 19 8 -0.001076568 0.000012313 -0.000472758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898970 RMS 0.000427437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344740 RMS 0.000258787 Search for a local minimum. Step number 30 out of a maximum of 114 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 22 23 24 25 26 27 28 29 30 DE= -8.43D-06 DEPred=-5.70D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.85D-02 DXNew= 3.5076D+00 2.6557D-01 Trust test= 1.48D+00 RLast= 8.85D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00046 0.00175 0.00794 0.01621 0.01682 Eigenvalues --- 0.01837 0.01909 0.02058 0.02103 0.02158 Eigenvalues --- 0.02266 0.02410 0.03683 0.04766 0.05146 Eigenvalues --- 0.06821 0.07973 0.09029 0.09836 0.10399 Eigenvalues --- 0.15425 0.15984 0.16015 0.16088 0.16426 Eigenvalues --- 0.22023 0.22683 0.22852 0.23308 0.25101 Eigenvalues --- 0.29244 0.33983 0.34598 0.34804 0.34842 Eigenvalues --- 0.35080 0.35195 0.35251 0.35797 0.36807 Eigenvalues --- 0.38013 0.40230 0.44139 0.45916 0.49232 Eigenvalues --- 0.52332 0.54591 0.60630 1.08437 1.75608 Eigenvalues --- 2.64437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.53624345D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57862 0.48293 -1.10784 -0.12426 0.17055 Iteration 1 RMS(Cart)= 0.00895652 RMS(Int)= 0.00018975 Iteration 2 RMS(Cart)= 0.00006616 RMS(Int)= 0.00003741 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64894 0.00003 -0.00059 -0.00019 -0.00078 2.64816 R2 2.64083 -0.00002 0.00052 0.00021 0.00074 2.64157 R3 2.05789 0.00001 -0.00007 0.00003 -0.00004 2.05785 R4 2.63408 0.00008 0.00017 0.00013 0.00029 2.63437 R5 2.05524 0.00002 -0.00011 0.00000 -0.00011 2.05513 R6 2.66708 -0.00038 -0.00017 0.00001 -0.00013 2.66695 R7 2.78206 -0.00018 0.00066 0.00017 0.00083 2.78289 R8 2.63434 -0.00007 0.00058 0.00013 0.00070 2.63505 R9 2.78253 -0.00029 0.00011 0.00039 0.00053 2.78307 R10 2.64893 0.00003 -0.00074 -0.00014 -0.00088 2.64805 R11 2.05540 -0.00003 0.00025 -0.00001 0.00025 2.05565 R12 2.05798 -0.00001 0.00012 0.00003 0.00014 2.05812 R13 2.09269 0.00019 -0.00098 -0.00019 -0.00117 2.09151 R14 3.52848 -0.00080 0.00335 0.00113 0.00445 3.53293 R15 2.08653 0.00006 -0.00082 -0.00027 -0.00109 2.08544 R16 3.52383 -0.00001 0.00214 0.00090 0.00302 3.52685 R17 2.09530 -0.00007 -0.00001 -0.00006 -0.00006 2.09523 R18 2.08624 0.00002 -0.00069 -0.00019 -0.00088 2.08537 R19 2.77153 0.00044 -0.00090 0.00025 -0.00065 2.77088 R20 2.77604 -0.00089 0.00160 -0.00030 0.00131 2.77735 A1 2.10418 -0.00003 -0.00004 0.00001 -0.00003 2.10415 A2 2.08679 0.00002 0.00044 0.00018 0.00061 2.08741 A3 2.09221 0.00002 -0.00040 -0.00019 -0.00059 2.09162 A4 2.07728 -0.00005 -0.00020 -0.00014 -0.00034 2.07693 A5 2.10144 0.00001 0.00054 0.00022 0.00076 2.10221 A6 2.10446 0.00004 -0.00034 -0.00009 -0.00042 2.10404 A7 2.10182 0.00005 0.00052 0.00020 0.00072 2.10254 A8 2.20718 0.00016 -0.00077 -0.00014 -0.00088 2.20630 A9 1.97416 -0.00020 0.00027 -0.00006 0.00017 1.97433 A10 2.10158 0.00008 -0.00060 -0.00014 -0.00074 2.10084 A11 1.97423 -0.00016 0.00047 -0.00018 0.00027 1.97450 A12 2.20731 0.00008 0.00013 0.00032 0.00047 2.20778 A13 2.07731 -0.00003 0.00020 -0.00003 0.00016 2.07747 A14 2.10450 0.00002 -0.00064 -0.00015 -0.00079 2.10371 A15 2.10137 0.00001 0.00044 0.00018 0.00062 2.10199 A16 2.10419 -0.00001 0.00012 0.00010 0.00022 2.10441 A17 2.09221 0.00001 -0.00056 -0.00027 -0.00084 2.09137 A18 2.08679 0.00000 0.00045 0.00017 0.00062 2.08741 A19 1.97168 -0.00014 0.00009 -0.00010 0.00005 1.97173 A20 1.93908 0.00043 -0.00257 -0.00135 -0.00403 1.93505 A21 1.95724 -0.00007 -0.00021 0.00033 0.00011 1.95735 A22 1.89961 -0.00023 0.00084 0.00040 0.00126 1.90087 A23 1.79901 0.00004 0.00327 0.00082 0.00408 1.80309 A24 1.89065 -0.00007 -0.00103 0.00007 -0.00092 1.88973 A25 1.94111 0.00022 -0.00176 -0.00127 -0.00314 1.93797 A26 1.96722 -0.00013 -0.00014 0.00023 0.00009 1.96731 A27 1.96004 0.00006 0.00067 0.00016 0.00088 1.96092 A28 1.89641 -0.00008 -0.00166 -0.00005 -0.00168 1.89473 A29 1.89650 -0.00016 0.00106 0.00084 0.00193 1.89843 A30 1.79585 0.00006 0.00209 0.00024 0.00232 1.79817 A31 1.51725 -0.00037 -0.00068 -0.00069 -0.00139 1.51586 A32 1.51124 -0.00095 0.00054 0.00054 0.00126 1.51249 A33 3.02446 -0.00033 -0.00037 -0.00025 -0.00066 3.02380 A34 3.02580 -0.00134 -0.00094 -0.00066 -0.00178 3.02402 A35 1.50773 0.00004 0.00027 0.00031 0.00054 1.50827 A36 1.74664 0.00127 -0.00018 -0.00016 -0.00042 1.74621 D1 -0.00363 0.00002 0.00037 0.00016 0.00053 -0.00311 D2 -3.14140 0.00000 0.00115 0.00003 0.00118 -3.14021 D3 3.13802 0.00001 0.00024 0.00020 0.00044 3.13846 D4 0.00026 0.00000 0.00102 0.00008 0.00110 0.00135 D5 -0.00144 0.00001 -0.00077 -0.00004 -0.00081 -0.00225 D6 3.14066 0.00000 -0.00072 -0.00002 -0.00074 3.13992 D7 3.14009 0.00002 -0.00064 -0.00009 -0.00072 3.13937 D8 -0.00099 0.00000 -0.00059 -0.00007 -0.00065 -0.00164 D9 0.00557 -0.00003 0.00068 -0.00014 0.00054 0.00611 D10 3.13872 0.00002 0.00297 -0.00020 0.00278 3.14150 D11 -3.13986 -0.00002 -0.00010 -0.00001 -0.00011 -3.13997 D12 -0.00671 0.00003 0.00219 -0.00007 0.00213 -0.00458 D13 -0.00248 0.00002 -0.00136 0.00000 -0.00135 -0.00383 D14 3.12707 0.00006 -0.00080 -0.00014 -0.00094 3.12612 D15 -3.13669 -0.00002 -0.00335 0.00006 -0.00330 -3.14000 D16 -0.00715 0.00002 -0.00280 -0.00009 -0.00290 -0.01005 D17 -0.73107 0.00005 0.00607 0.00520 0.01127 -0.71979 D18 -2.87169 0.00013 0.00684 0.00576 0.01260 -2.85909 D19 1.29282 -0.00003 0.01015 0.00639 0.01657 1.30939 D20 2.40261 0.00010 0.00822 0.00515 0.01337 2.41599 D21 0.26199 0.00018 0.00899 0.00571 0.01471 0.27670 D22 -1.85669 0.00002 0.01230 0.00634 0.01867 -1.83802 D23 -0.00260 0.00000 0.00095 0.00011 0.00106 -0.00154 D24 -3.14117 0.00000 0.00137 -0.00009 0.00128 -3.13990 D25 -3.13041 -0.00004 0.00031 0.00028 0.00060 -3.12982 D26 0.01420 -0.00004 0.00073 0.00008 0.00082 0.01501 D27 -0.25136 -0.00013 -0.00481 -0.00561 -0.01042 -0.26177 D28 -2.38607 -0.00010 -0.00124 -0.00476 -0.00598 -2.39205 D29 1.87831 -0.00013 -0.00424 -0.00532 -0.00957 1.86875 D30 2.87732 -0.00008 -0.00422 -0.00577 -0.00999 2.86733 D31 0.74261 -0.00005 -0.00065 -0.00492 -0.00556 0.73705 D32 -1.27620 -0.00008 -0.00365 -0.00548 -0.00914 -1.28534 D33 0.00454 -0.00002 0.00010 -0.00009 0.00001 0.00455 D34 -3.13756 -0.00001 0.00005 -0.00011 -0.00006 -3.13762 D35 -3.14006 -0.00002 -0.00032 0.00011 -0.00021 -3.14027 D36 0.00102 0.00000 -0.00037 0.00009 -0.00028 0.00074 D37 -0.32935 -0.00017 -0.00946 -0.00725 -0.01672 -0.34606 D38 2.83711 0.00011 -0.00518 -0.00484 -0.00991 2.82720 D39 -0.42432 -0.00002 -0.00206 0.00510 0.00305 -0.42127 D40 -2.51106 -0.00013 -0.00841 -0.00648 -0.01492 -2.52598 D41 0.65539 0.00015 -0.00413 -0.00407 -0.00811 0.64728 D42 -2.60604 0.00002 -0.00101 0.00587 0.00485 -2.60119 D43 1.82787 -0.00003 -0.01212 -0.00766 -0.01982 1.80805 D44 -1.28886 0.00025 -0.00784 -0.00525 -0.01302 -1.30188 D45 1.73290 0.00012 -0.00472 0.00468 -0.00006 1.73284 D46 0.32571 0.00016 0.00808 0.00721 0.01530 0.34101 D47 0.54215 0.00007 0.04442 0.02726 0.07168 0.61382 D48 -2.82698 0.00015 0.00888 0.00863 0.01756 -2.80943 D49 2.50088 0.00009 0.00553 0.00660 0.01213 2.51300 D50 2.71731 0.00000 0.04187 0.02665 0.06850 2.78581 D51 -0.65182 0.00008 0.00634 0.00802 0.01438 -0.63744 D52 -1.84042 0.00004 0.00767 0.00727 0.01495 -1.82547 D53 -1.62398 -0.00005 0.04402 0.02732 0.07133 -1.55266 D54 1.29007 0.00003 0.00848 0.00869 0.01721 1.30728 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.049627 0.001800 NO RMS Displacement 0.008971 0.001200 NO Predicted change in Energy=-7.927892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437187 0.546448 -0.139418 2 6 0 -2.481386 1.529566 0.149882 3 6 0 -1.210533 1.135086 0.565444 4 6 0 -0.889846 -0.234026 0.685551 5 6 0 -1.842694 -1.209474 0.394084 6 6 0 -3.121239 -0.809740 -0.017189 7 1 0 0.009105 2.884044 0.219736 8 1 0 -4.433903 0.843693 -0.462000 9 1 0 -2.729543 2.584180 0.055405 10 6 0 -0.088272 2.024247 0.909832 11 6 0 0.499317 -0.467279 1.115400 12 1 0 -1.598886 -2.265500 0.487261 13 1 0 -3.873755 -1.563806 -0.243620 14 16 0 1.525656 1.080927 0.934080 15 1 0 0.990895 -1.284769 0.550258 16 1 0 0.562386 -0.814738 2.160899 17 1 0 -0.223998 2.503130 1.894775 18 8 0 2.190007 2.384364 0.835691 19 8 0 2.699437 0.197802 0.982807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401347 0.000000 3 C 2.408591 1.394049 0.000000 4 C 2.789025 2.435199 1.411287 0.000000 5 C 2.431110 2.823102 2.434328 1.394407 0.000000 6 C 1.397859 2.430984 2.787939 2.409233 1.401289 7 H 4.179746 2.835848 2.160066 3.278331 4.496270 8 H 1.088970 2.158042 3.395683 3.877974 3.415075 9 H 2.165887 1.087528 2.160417 3.424010 3.910628 10 C 3.807893 2.559145 1.472644 2.406786 3.714962 11 C 4.254207 3.715401 2.406993 1.472736 2.560501 12 H 3.417474 3.910902 3.423582 2.160774 1.087803 13 H 2.157457 3.415038 3.877028 3.396378 2.158107 14 S 5.105671 4.107631 2.761442 2.761434 4.108931 15 H 4.841169 4.487485 3.271424 2.158600 2.838888 16 H 4.810496 4.336415 3.080671 2.150083 3.010292 17 H 4.276813 3.014677 2.147538 3.065550 4.319222 18 O 5.999507 4.798221 3.632823 4.045245 5.419720 19 O 6.248128 5.413713 4.042346 3.627367 4.791448 6 7 8 9 10 6 C 0.000000 7 H 4.847601 0.000000 8 H 2.157495 4.936407 0.000000 9 H 3.417220 2.759912 2.490351 0.000000 10 C 4.253204 1.106782 4.707455 2.831939 0.000000 11 C 3.808998 3.503411 5.342611 4.567332 2.568116 12 H 2.165932 5.401389 4.313408 4.998427 4.567543 13 H 1.089112 5.922387 2.481432 4.313284 5.341765 14 S 5.106189 2.462001 6.125493 4.597669 1.869547 15 H 4.178193 4.295598 5.914681 5.390297 3.499069 16 H 4.279390 4.213695 5.881572 5.179048 3.169915 17 H 4.798408 1.733548 5.102099 3.109277 1.103569 18 O 6.256121 2.320650 6.923428 4.985052 2.307756 19 O 5.991278 3.877636 7.306790 6.002391 3.333549 11 12 13 14 15 11 C 0.000000 12 H 2.833833 0.000000 13 H 4.708828 2.490299 0.000000 14 S 1.866331 4.600107 6.126600 0.000000 15 H 1.108749 2.769976 4.936894 2.455566 0.000000 16 H 1.103528 3.094652 5.101191 2.454897 1.731680 17 H 3.154987 5.158609 5.868000 2.450896 4.199033 18 O 3.326942 6.008190 7.315885 1.466285 3.870644 19 O 2.302269 4.978856 6.914784 1.469709 2.303092 16 17 18 19 16 H 0.000000 17 H 3.420157 0.000000 18 O 3.826171 2.638785 0.000000 19 O 2.641994 3.833106 2.249937 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 3.188680 -0.698606 -0.166435 2 6 0 1.990457 -1.411772 -0.027050 3 6 0 0.797935 -0.706222 0.126126 4 6 0 0.797305 0.705048 0.133127 5 6 0 1.991255 1.411270 -0.008659 6 6 0 3.189121 0.699214 -0.155981 7 1 0 -0.723935 -2.153386 -0.379359 8 1 0 4.126275 -1.239911 -0.283739 9 1 0 1.992369 -2.499275 -0.034152 10 6 0 -0.546512 -1.285884 0.284665 11 6 0 -0.549203 1.282231 0.283888 12 1 0 1.994062 2.499049 -0.002063 13 1 0 4.127502 1.241439 -0.263672 14 16 0 -1.867294 -0.000965 -0.031129 15 1 0 -0.724785 2.142188 -0.393584 16 1 0 -0.709496 1.717581 1.285163 17 1 0 -0.703507 -1.702559 1.294417 18 8 0 -2.795712 -1.122427 -0.205354 19 8 0 -2.786290 1.127260 -0.237525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6488739 0.6524361 0.5327297 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 338.1469616298 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000003 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.116765921779E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 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 -0.000104071 -0.000311852 -0.000063823 2 6 0.000068105 0.000022600 0.000046529 3 6 0.000342373 0.000253281 0.000261699 4 6 0.000081130 0.000039305 -0.000036576 5 6 0.000512530 -0.000046546 0.000054388 6 6 -0.000276141 0.000204086 -0.000118428 7 1 0.000144471 0.000287469 -0.000141730 8 1 -0.000020594 0.000035498 0.000017450 9 1 -0.000053773 0.000040115 -0.000036424 10 6 0.000938377 -0.002127814 -0.000489895 11 6 -0.000831709 0.000946605 -0.000001745 12 1 -0.000051322 0.000069427 -0.000044110 13 1 0.000059033 -0.000008526 0.000014608 14 16 0.002068348 -0.001136638 0.000655072 15 1 -0.000061160 -0.000085187 0.000167268 16 1 0.000094119 0.000239797 0.000101495 17 1 0.000081054 0.000241914 0.000077321 18 8 -0.001237266 0.001127586 0.000426697 19 8 -0.001753505 0.000208880 -0.000889795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127814 RMS 0.000610427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648154 RMS 0.000368724 Search for a local minimum. Step number 31 out of a maximum of 114 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 22 23 24 25 26 27 28 29 30 31 DE= -1.10D-05 DEPred=-7.93D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 3.5076D+00 4.1894D-01 Trust test= 1.39D+00 RLast= 1.40D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00026 0.00166 0.00794 0.01614 0.01683 Eigenvalues --- 0.01836 0.01859 0.02058 0.02091 0.02158 Eigenvalues --- 0.02256 0.02427 0.03577 0.04988 0.05164 Eigenvalues --- 0.06888 0.08113 0.09045 0.09868 0.10339 Eigenvalues --- 0.15295 0.15993 0.16015 0.16084 0.16446 Eigenvalues --- 0.22023 0.22597 0.22846 0.23144 0.24532 Eigenvalues --- 0.29215 0.34249 0.34306 0.34793 0.34833 Eigenvalues --- 0.35079 0.35131 0.35183 0.35877 0.36727 Eigenvalues --- 0.38101 0.40021 0.44236 0.45470 0.49207 Eigenvalues --- 0.52218 0.54778 0.60705 1.09825 1.64060 Eigenvalues --- 2.95201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.05598163D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29691 3.40179 -2.20274 -1.18816 0.69221 Iteration 1 RMS(Cart)= 0.01534047 RMS(Int)= 0.00060254 Iteration 2 RMS(Cart)= 0.00019936 RMS(Int)= 0.00016034 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00016034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64816 0.00022 -0.00088 -0.00040 -0.00127 2.64689 R2 2.64157 -0.00014 0.00131 -0.00015 0.00119 2.64276 R3 2.05785 0.00002 0.00001 -0.00006 -0.00005 2.05781 R4 2.63437 0.00013 0.00026 0.00034 0.00058 2.63495 R5 2.05513 0.00005 -0.00030 0.00004 -0.00026 2.05487 R6 2.66695 -0.00047 -0.00048 0.00011 -0.00022 2.66673 R7 2.78289 -0.00043 0.00126 0.00039 0.00166 2.78456 R8 2.63505 -0.00023 0.00069 0.00060 0.00128 2.63633 R9 2.78307 -0.00054 0.00053 0.00043 0.00109 2.78415 R10 2.64805 0.00021 -0.00112 -0.00040 -0.00150 2.64655 R11 2.05565 -0.00008 0.00037 0.00004 0.00041 2.05606 R12 2.05812 -0.00004 0.00032 -0.00005 0.00027 2.05840 R13 2.09151 0.00032 -0.00124 -0.00029 -0.00153 2.08998 R14 3.53293 -0.00152 0.00420 0.00149 0.00556 3.53849 R15 2.08544 0.00016 -0.00155 -0.00040 -0.00195 2.08349 R16 3.52685 -0.00048 0.00307 0.00225 0.00520 3.53205 R17 2.09523 -0.00005 -0.00012 -0.00022 -0.00034 2.09489 R18 2.08537 0.00003 -0.00090 -0.00044 -0.00133 2.08403 R19 2.77088 0.00041 -0.00086 0.00053 -0.00033 2.77055 R20 2.77735 -0.00156 0.00147 -0.00026 0.00121 2.77856 A1 2.10415 -0.00005 -0.00004 0.00008 0.00006 2.10421 A2 2.08741 0.00000 0.00074 0.00039 0.00112 2.08853 A3 2.09162 0.00006 -0.00070 -0.00047 -0.00118 2.09045 A4 2.07693 -0.00003 -0.00055 -0.00020 -0.00079 2.07615 A5 2.10221 -0.00004 0.00101 0.00038 0.00141 2.10362 A6 2.10404 0.00007 -0.00047 -0.00017 -0.00062 2.10341 A7 2.10254 -0.00005 0.00098 0.00034 0.00135 2.10388 A8 2.20630 0.00035 -0.00117 -0.00023 -0.00126 2.20504 A9 1.97433 -0.00030 0.00022 -0.00011 -0.00007 1.97426 A10 2.10084 0.00021 -0.00070 -0.00051 -0.00123 2.09961 A11 1.97450 -0.00023 0.00034 -0.00031 -0.00005 1.97445 A12 2.20778 0.00002 0.00038 0.00082 0.00129 2.20906 A13 2.07747 -0.00004 0.00011 0.00005 0.00014 2.07761 A14 2.10371 0.00006 -0.00100 -0.00028 -0.00127 2.10245 A15 2.10199 -0.00003 0.00088 0.00023 0.00113 2.10312 A16 2.10441 -0.00005 0.00020 0.00025 0.00048 2.10488 A17 2.09137 0.00007 -0.00100 -0.00060 -0.00161 2.08976 A18 2.08741 -0.00003 0.00080 0.00034 0.00113 2.08854 A19 1.97173 -0.00002 -0.00052 -0.00032 -0.00059 1.97114 A20 1.93505 0.00053 -0.00350 -0.00252 -0.00650 1.92855 A21 1.95735 -0.00013 -0.00027 0.00053 0.00026 1.95761 A22 1.90087 -0.00035 0.00138 0.00073 0.00221 1.90308 A23 1.80309 0.00000 0.00487 0.00155 0.00636 1.80945 A24 1.88973 -0.00009 -0.00137 0.00035 -0.00087 1.88885 A25 1.93797 0.00024 -0.00250 -0.00264 -0.00562 1.93234 A26 1.96731 -0.00015 -0.00021 0.00069 0.00054 1.96785 A27 1.96092 0.00008 0.00044 0.00039 0.00102 1.96193 A28 1.89473 -0.00002 -0.00169 -0.00045 -0.00201 1.89272 A29 1.89843 -0.00022 0.00162 0.00114 0.00290 1.90133 A30 1.79817 0.00004 0.00275 0.00117 0.00386 1.80202 A31 1.51586 -0.00033 -0.00130 -0.00125 -0.00264 1.51322 A32 1.51249 -0.00126 0.00104 0.00108 0.00288 1.51537 A33 3.02380 -0.00038 -0.00060 -0.00075 -0.00165 3.02215 A34 3.02402 -0.00165 -0.00137 -0.00135 -0.00342 3.02060 A35 1.50827 -0.00005 0.00061 0.00031 0.00077 1.50904 A36 1.74621 0.00164 -0.00042 -0.00012 -0.00099 1.74522 D1 -0.00311 0.00001 0.00063 0.00047 0.00111 -0.00200 D2 -3.14021 -0.00001 0.00213 -0.00055 0.00159 -3.13862 D3 3.13846 0.00001 0.00010 0.00102 0.00112 3.13958 D4 0.00135 -0.00002 0.00160 0.00000 0.00160 0.00295 D5 -0.00225 0.00002 -0.00093 -0.00011 -0.00104 -0.00329 D6 3.13992 0.00000 -0.00143 0.00054 -0.00089 3.13903 D7 3.13937 0.00002 -0.00039 -0.00066 -0.00105 3.13832 D8 -0.00164 0.00001 -0.00089 -0.00001 -0.00090 -0.00254 D9 0.00611 -0.00004 0.00068 -0.00048 0.00018 0.00630 D10 3.14150 0.00000 0.00416 -0.00079 0.00340 -3.13829 D11 -3.13997 -0.00001 -0.00083 0.00055 -0.00029 -3.14027 D12 -0.00458 0.00002 0.00266 0.00024 0.00292 -0.00166 D13 -0.00383 0.00003 -0.00171 0.00012 -0.00157 -0.00540 D14 3.12612 0.00005 -0.00062 0.00003 -0.00059 3.12553 D15 -3.14000 0.00000 -0.00475 0.00040 -0.00437 3.13881 D16 -0.01005 0.00002 -0.00366 0.00030 -0.00340 -0.01345 D17 -0.71979 0.00007 0.00946 0.00923 0.01869 -0.70110 D18 -2.85909 0.00015 0.01068 0.01039 0.02106 -2.83802 D19 1.30939 -0.00003 0.01514 0.01135 0.02657 1.33596 D20 2.41599 0.00010 0.01273 0.00895 0.02170 2.43769 D21 0.27670 0.00018 0.01395 0.01010 0.02408 0.30077 D22 -1.83802 0.00001 0.01841 0.01106 0.02958 -1.80844 D23 -0.00154 0.00000 0.00140 0.00024 0.00162 0.00008 D24 -3.13990 -0.00001 0.00211 -0.00054 0.00156 -3.13834 D25 -3.12982 -0.00003 0.00016 0.00036 0.00052 -3.12929 D26 0.01501 -0.00004 0.00087 -0.00042 0.00046 0.01547 D27 -0.26177 -0.00010 -0.00845 -0.01053 -0.01897 -0.28075 D28 -2.39205 -0.00015 -0.00423 -0.00850 -0.01265 -2.40470 D29 1.86875 -0.00016 -0.00786 -0.01070 -0.01859 1.85016 D30 2.86733 -0.00008 -0.00730 -0.01065 -0.01795 2.84938 D31 0.73705 -0.00013 -0.00308 -0.00861 -0.01163 0.72542 D32 -1.28534 -0.00013 -0.00671 -0.01081 -0.01756 -1.30290 D33 0.00455 -0.00002 -0.00009 -0.00024 -0.00034 0.00421 D34 -3.13762 0.00000 0.00040 -0.00089 -0.00049 -3.13811 D35 -3.14027 -0.00001 -0.00080 0.00053 -0.00028 -3.14055 D36 0.00074 0.00001 -0.00031 -0.00012 -0.00043 0.00032 D37 -0.34606 -0.00019 -0.01515 -0.01311 -0.02830 -0.37436 D38 2.82720 0.00025 -0.00849 -0.00866 -0.01669 2.81051 D39 -0.42127 0.00007 -0.00372 0.00823 0.00457 -0.41671 D40 -2.52598 -0.00027 -0.01306 -0.01149 -0.02467 -2.55065 D41 0.64728 0.00016 -0.00640 -0.00705 -0.01306 0.63422 D42 -2.60119 -0.00001 -0.00163 0.00984 0.00820 -2.59299 D43 1.80805 -0.00006 -0.01872 -0.01384 -0.03274 1.77531 D44 -1.30188 0.00037 -0.01206 -0.00939 -0.02113 -1.32301 D45 1.73284 0.00020 -0.00729 0.00750 0.00012 1.73297 D46 0.34101 0.00016 0.01334 0.01328 0.02667 0.36769 D47 0.61382 0.00006 0.07053 0.04938 0.11987 0.73369 D48 -2.80943 0.00016 0.01458 0.01573 0.03047 -2.77896 D49 2.51300 0.00012 0.01017 0.01207 0.02223 2.53523 D50 2.78581 0.00001 0.06736 0.04817 0.11542 2.90123 D51 -0.63744 0.00012 0.01141 0.01452 0.02602 -0.61142 D52 -1.82547 0.00004 0.01334 0.01377 0.02716 -1.79831 D53 -1.55266 -0.00006 0.07052 0.04987 0.12035 -1.43231 D54 1.30728 0.00005 0.01457 0.01622 0.03095 1.33823 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.085055 0.001800 NO RMS Displacement 0.015384 0.001200 NO Predicted change in Energy=-8.694446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433194 0.547185 -0.148056 2 6 0 -2.479463 1.530009 0.145789 3 6 0 -1.210871 1.134637 0.568381 4 6 0 -0.890009 -0.234105 0.690862 5 6 0 -1.842827 -1.209514 0.395946 6 6 0 -3.118194 -0.809539 -0.022197 7 1 0 -0.003231 2.896070 0.246352 8 1 0 -4.428143 0.843034 -0.477219 9 1 0 -2.725844 2.584813 0.050384 10 6 0 -0.091499 2.025158 0.922293 11 6 0 0.497736 -0.466319 1.127767 12 1 0 -1.599232 -2.265520 0.492371 13 1 0 -3.870989 -1.562520 -0.251977 14 16 0 1.525238 1.080528 0.915706 15 1 0 0.988785 -1.292128 0.574741 16 1 0 0.558232 -0.794900 2.178763 17 1 0 -0.220883 2.480220 1.918166 18 8 0 2.191463 2.382482 0.813006 19 8 0 2.698486 0.194563 0.937798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400675 0.000000 3 C 2.407717 1.394355 0.000000 4 C 2.789622 2.436302 1.411173 0.000000 5 C 2.431296 2.823627 2.433956 1.395084 0.000000 6 C 1.398488 2.430984 2.786841 2.409230 1.400495 7 H 4.175819 2.829834 2.159802 3.283590 4.501367 8 H 1.088944 2.158108 3.395460 3.878535 3.414562 9 H 2.166021 1.087390 2.160202 3.424442 3.911016 10 C 3.807490 2.559395 1.473525 2.407374 3.715816 11 C 4.255247 3.716628 2.407346 1.473311 2.562447 12 H 3.418315 3.911645 3.423109 2.160797 1.088020 13 H 2.157156 3.414425 3.876064 3.397039 2.158208 14 S 5.099225 4.102735 2.758597 2.759028 4.105886 15 H 4.843492 4.491904 3.275319 2.159343 2.838454 16 H 4.811108 4.331948 3.073462 2.150753 3.019176 17 H 4.280752 3.024137 2.147694 3.053124 4.308362 18 O 5.994057 4.794730 3.632194 4.044368 5.417736 19 O 6.237061 5.405724 4.037733 3.622434 4.784199 6 7 8 9 10 6 C 0.000000 7 H 4.848366 0.000000 8 H 2.157316 4.931365 0.000000 9 H 3.417723 2.747345 2.491983 0.000000 10 C 4.253053 1.105972 4.707710 2.830761 0.000000 11 C 3.809878 3.511912 5.343657 4.567453 2.568439 12 H 2.166081 5.408305 4.313462 4.999034 4.568152 13 H 1.089256 5.923421 2.479485 4.313137 5.341806 14 S 5.100341 2.465856 6.118774 4.591661 1.872487 15 H 4.178098 4.316589 5.916811 5.394820 3.506022 16 H 4.284921 4.203893 5.882262 5.170842 3.154933 17 H 4.793948 1.736453 5.110703 3.126400 1.102536 18 O 6.251322 2.324123 6.917641 4.980204 2.313339 19 O 5.980266 3.882720 7.294630 5.993676 3.336965 11 12 13 14 15 11 C 0.000000 12 H 2.835160 0.000000 13 H 4.710744 2.491815 0.000000 14 S 1.869082 4.597561 6.121148 0.000000 15 H 1.108570 2.766245 4.937001 2.456326 0.000000 16 H 1.102823 3.108262 5.110355 2.459197 1.733638 17 H 3.134205 5.143422 5.863151 2.452143 4.183145 18 O 3.329182 6.006339 7.310988 1.466113 3.873753 19 O 2.305679 4.972002 6.903688 1.470351 2.294589 16 17 18 19 16 H 0.000000 17 H 3.376588 0.000000 18 O 3.824722 2.655249 0.000000 19 O 2.664531 3.835110 2.249364 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 3.184125 -0.699601 -0.180565 2 6 0 1.987491 -1.412377 -0.032553 3 6 0 0.796913 -0.705720 0.132936 4 6 0 0.796048 0.705413 0.143495 5 6 0 1.990221 1.411118 -0.005465 6 6 0 3.185415 0.698802 -0.165161 7 1 0 -0.722792 -2.164973 -0.342272 8 1 0 4.120899 -1.239830 -0.308647 9 1 0 1.987483 -2.499727 -0.041853 10 6 0 -0.546301 -1.286367 0.305861 11 6 0 -0.549831 1.282070 0.306963 12 1 0 1.993005 2.499081 0.005308 13 1 0 4.124129 1.239476 -0.279034 14 16 0 -1.864960 -0.001332 -0.034772 15 1 0 -0.727252 2.151587 -0.357408 16 1 0 -0.709294 1.698111 1.315774 17 1 0 -0.701934 -1.678457 1.324502 18 8 0 -2.795033 -1.120853 -0.211193 19 8 0 -2.778638 1.127855 -0.262942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6380963 0.6533909 0.5338761 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 338.1446399629 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000014 0.000151 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.116636680776E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0003 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 -0.000266874 -0.000688437 -0.000143532 2 6 0.000341234 -0.000046730 0.000078581 3 6 0.000720000 0.000681482 0.000756936 4 6 -0.000007194 -0.000028060 0.000149989 5 6 0.001258942 -0.000065287 0.000178590 6 6 -0.000699756 0.000449562 -0.000293839 7 1 0.000351278 0.000542471 -0.000061046 8 1 -0.000036398 0.000107930 0.000044947 9 1 -0.000127849 0.000093186 -0.000068422 10 6 0.001374290 -0.003423170 -0.001690984 11 6 -0.001005251 0.001707774 -0.000368267 12 1 -0.000130389 0.000137831 -0.000078582 13 1 0.000147339 -0.000047866 0.000055743 14 16 0.002433981 -0.001457259 0.001707244 15 1 -0.000075868 -0.000223387 0.000263757 16 1 0.000157566 0.000310104 0.000118845 17 1 0.000100047 0.000445039 0.000237585 18 8 -0.001973560 0.001226357 0.000663532 19 8 -0.002561538 0.000278460 -0.001551079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003423170 RMS 0.000956093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523545 RMS 0.000559243 Search for a local minimum. Step number 32 out of a maximum of 114 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 22 23 24 25 26 27 28 29 30 31 32 DE= -1.29D-05 DEPred=-8.69D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 3.5076D+00 7.0707D-01 Trust test= 1.49D+00 RLast= 2.36D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00022 0.00159 0.00827 0.01584 0.01688 Eigenvalues --- 0.01776 0.01839 0.02059 0.02106 0.02153 Eigenvalues --- 0.02241 0.02443 0.03524 0.05098 0.05238 Eigenvalues --- 0.06974 0.08228 0.08950 0.09891 0.10257 Eigenvalues --- 0.15278 0.15999 0.16015 0.16079 0.16421 Eigenvalues --- 0.22022 0.22413 0.22792 0.23116 0.24022 Eigenvalues --- 0.29014 0.33759 0.34522 0.34780 0.34830 Eigenvalues --- 0.35065 0.35087 0.35183 0.35902 0.36721 Eigenvalues --- 0.37958 0.40102 0.44422 0.45620 0.49219 Eigenvalues --- 0.52252 0.54869 0.60825 1.03590 1.34439 Eigenvalues --- 3.19644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.36145667D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.56833 -5.99075 0.00000 9.22737 -5.80496 Iteration 1 RMS(Cart)= 0.00954418 RMS(Int)= 0.00037673 Iteration 2 RMS(Cart)= 0.00007809 RMS(Int)= 0.00027428 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00027428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64689 0.00051 -0.00008 -0.00062 -0.00073 2.64616 R2 2.64276 -0.00030 -0.00001 0.00102 0.00095 2.64371 R3 2.05781 0.00005 -0.00007 0.00010 0.00004 2.05784 R4 2.63495 0.00014 -0.00028 0.00053 0.00028 2.63523 R5 2.05487 0.00013 -0.00018 0.00000 -0.00018 2.05469 R6 2.66673 -0.00059 0.00027 -0.00057 -0.00058 2.66615 R7 2.78456 -0.00087 0.00069 0.00032 0.00097 2.78553 R8 2.63633 -0.00057 0.00045 0.00029 0.00076 2.63709 R9 2.78415 -0.00102 0.00011 0.00036 0.00025 2.78440 R10 2.64655 0.00051 -0.00037 -0.00045 -0.00086 2.64570 R11 2.05606 -0.00017 0.00017 0.00006 0.00023 2.05629 R12 2.05840 -0.00008 0.00007 0.00017 0.00024 2.05864 R13 2.08998 0.00049 0.00033 -0.00047 -0.00014 2.08985 R14 3.53849 -0.00252 -0.00267 0.00342 0.00099 3.53948 R15 2.08349 0.00039 -0.00040 -0.00089 -0.00130 2.08220 R16 3.53205 -0.00119 0.00130 0.00382 0.00534 3.53739 R17 2.09489 0.00000 -0.00045 -0.00029 -0.00074 2.09415 R18 2.08403 0.00003 -0.00010 -0.00057 -0.00068 2.08336 R19 2.77055 0.00015 0.00072 0.00029 0.00102 2.77157 R20 2.77856 -0.00224 -0.00044 -0.00045 -0.00089 2.77767 A1 2.10421 -0.00010 0.00023 -0.00025 -0.00005 2.10415 A2 2.08853 -0.00005 0.00017 0.00060 0.00078 2.08931 A3 2.09045 0.00015 -0.00040 -0.00034 -0.00073 2.08972 A4 2.07615 0.00004 -0.00038 -0.00034 -0.00066 2.07549 A5 2.10362 -0.00014 0.00037 0.00067 0.00101 2.10463 A6 2.10341 0.00010 0.00000 -0.00032 -0.00035 2.10306 A7 2.10388 -0.00021 0.00040 0.00083 0.00118 2.10507 A8 2.20504 0.00064 0.00026 -0.00092 -0.00092 2.20412 A9 1.97426 -0.00043 -0.00067 0.00010 -0.00026 1.97399 A10 2.09961 0.00043 -0.00026 -0.00059 -0.00082 2.09879 A11 1.97445 -0.00029 -0.00060 -0.00037 -0.00082 1.97363 A12 2.20906 -0.00015 0.00086 0.00096 0.00166 2.21072 A13 2.07761 -0.00005 -0.00017 0.00016 0.00004 2.07765 A14 2.10245 0.00014 -0.00002 -0.00080 -0.00084 2.10160 A15 2.10312 -0.00009 0.00018 0.00065 0.00081 2.10393 A16 2.10488 -0.00012 0.00016 0.00021 0.00033 2.10521 A17 2.08976 0.00021 -0.00033 -0.00078 -0.00108 2.08868 A18 2.08854 -0.00009 0.00017 0.00057 0.00076 2.08930 A19 1.97114 0.00021 -0.00074 -0.00141 -0.00257 1.96857 A20 1.92855 0.00063 -0.00023 -0.00284 -0.00222 1.92633 A21 1.95761 -0.00022 -0.00066 0.00173 0.00107 1.95867 A22 1.90308 -0.00054 0.00016 0.00101 0.00097 1.90405 A23 1.80945 -0.00007 0.00006 0.00247 0.00265 1.81210 A24 1.88885 -0.00008 0.00138 -0.00062 0.00051 1.88936 A25 1.93234 0.00024 -0.00126 -0.00273 -0.00314 1.92920 A26 1.96785 -0.00018 0.00076 0.00076 0.00137 1.96923 A27 1.96193 0.00014 -0.00068 0.00033 -0.00067 1.96126 A28 1.89272 0.00007 0.00034 -0.00073 -0.00063 1.89210 A29 1.90133 -0.00030 -0.00036 0.00099 0.00035 1.90169 A30 1.80202 0.00000 0.00130 0.00168 0.00309 1.80512 A31 1.51322 -0.00024 -0.00065 -0.00232 -0.00282 1.51040 A32 1.51537 -0.00186 0.00214 0.00048 0.00132 1.51669 A33 3.02215 -0.00046 -0.00182 -0.00064 -0.00189 3.02025 A34 3.02060 -0.00224 -0.00099 -0.00377 -0.00361 3.01699 A35 1.50904 -0.00023 -0.00093 0.00152 0.00082 1.50986 A36 1.74522 0.00232 -0.00043 0.00044 0.00081 1.74603 D1 -0.00200 0.00000 -0.00155 0.00246 0.00091 -0.00109 D2 -3.13862 -0.00002 0.00057 -0.00030 0.00026 -3.13836 D3 3.13958 -0.00001 -0.00084 0.00146 0.00062 3.14019 D4 0.00295 -0.00004 0.00128 -0.00130 -0.00003 0.00292 D5 -0.00329 0.00003 0.00000 0.00061 0.00061 -0.00268 D6 3.13903 0.00000 0.00085 -0.00094 -0.00009 3.13895 D7 3.13832 0.00004 -0.00071 0.00161 0.00090 3.13922 D8 -0.00254 0.00001 0.00014 0.00006 0.00020 -0.00234 D9 0.00630 -0.00004 0.00124 -0.00297 -0.00172 0.00458 D10 -3.13829 -0.00002 0.00114 -0.00267 -0.00158 -3.13987 D11 -3.14027 -0.00002 -0.00088 -0.00021 -0.00107 -3.14133 D12 -0.00166 0.00000 -0.00098 0.00010 -0.00093 -0.00259 D13 -0.00540 0.00005 0.00062 0.00043 0.00104 -0.00436 D14 3.12553 0.00004 0.00152 0.00082 0.00236 3.12788 D15 3.13881 0.00003 0.00070 0.00017 0.00092 3.13973 D16 -0.01345 0.00002 0.00160 0.00056 0.00224 -0.01121 D17 -0.70110 0.00010 -0.00007 0.00893 0.00889 -0.69221 D18 -2.83802 0.00019 0.00034 0.01072 0.01109 -2.82693 D19 1.33596 0.00000 -0.00090 0.01231 0.01127 1.34723 D20 2.43769 0.00012 -0.00017 0.00921 0.00903 2.44671 D21 0.30077 0.00021 0.00024 0.01100 0.01122 0.31200 D22 -1.80844 0.00002 -0.00100 0.01260 0.01141 -1.79703 D23 0.00008 -0.00002 -0.00216 0.00263 0.00048 0.00057 D24 -3.13834 -0.00003 0.00082 -0.00103 -0.00020 -3.13853 D25 -3.12929 -0.00001 -0.00318 0.00219 -0.00101 -3.13030 D26 0.01547 -0.00002 -0.00020 -0.00147 -0.00169 0.01378 D27 -0.28075 -0.00007 -0.00237 -0.01190 -0.01426 -0.29501 D28 -2.40470 -0.00021 -0.00251 -0.00950 -0.01214 -2.41684 D29 1.85016 -0.00020 -0.00424 -0.01237 -0.01654 1.83362 D30 2.84938 -0.00008 -0.00141 -0.01149 -0.01286 2.83651 D31 0.72542 -0.00022 -0.00155 -0.00909 -0.01074 0.71468 D32 -1.30290 -0.00021 -0.00328 -0.01196 -0.01514 -1.31805 D33 0.00421 -0.00001 0.00185 -0.00315 -0.00130 0.00291 D34 -3.13811 0.00001 0.00100 -0.00161 -0.00060 -3.13871 D35 -3.14055 -0.00001 -0.00113 0.00051 -0.00063 -3.14118 D36 0.00032 0.00002 -0.00198 0.00205 0.00007 0.00039 D37 -0.37436 -0.00022 -0.00135 -0.01429 -0.01555 -0.38991 D38 2.81051 0.00056 -0.00033 -0.00855 -0.00965 2.80086 D39 -0.41671 0.00024 -0.00125 0.01909 0.01774 -0.39896 D40 -2.55065 -0.00055 -0.00039 -0.01128 -0.01146 -2.56211 D41 0.63422 0.00024 0.00063 -0.00555 -0.00556 0.62866 D42 -2.59299 -0.00008 -0.00029 0.02210 0.02183 -2.57116 D43 1.77531 -0.00015 -0.00128 -0.01435 -0.01530 1.76001 D44 -1.32301 0.00064 -0.00025 -0.00862 -0.00940 -1.33241 D45 1.73297 0.00032 -0.00117 0.01903 0.01799 1.75095 D46 0.36769 0.00017 0.00216 0.01467 0.01674 0.38442 D47 0.73369 0.00003 0.00312 0.05353 0.05674 0.79043 D48 -2.77896 0.00020 0.00225 0.01863 0.02069 -2.75827 D49 2.53523 0.00015 0.00265 0.01332 0.01597 2.55120 D50 2.90123 0.00001 0.00361 0.05218 0.05597 2.95721 D51 -0.61142 0.00019 0.00273 0.01728 0.01992 -0.59149 D52 -1.79831 0.00004 0.00415 0.01541 0.01944 -1.77887 D53 -1.43231 -0.00009 0.00512 0.05426 0.05944 -1.37286 D54 1.33823 0.00008 0.00424 0.01936 0.02339 1.36162 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.052125 0.001800 NO RMS Displacement 0.009559 0.001200 NO Predicted change in Energy=-1.509433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.430917 0.547951 -0.151963 2 6 0 -2.478631 1.530171 0.146701 3 6 0 -1.211119 1.133364 0.571676 4 6 0 -0.890073 -0.235045 0.693883 5 6 0 -1.842530 -1.210086 0.394706 6 6 0 -3.115857 -0.809403 -0.027442 7 1 0 -0.010439 2.899349 0.258011 8 1 0 -4.425168 0.843372 -0.483669 9 1 0 -2.723959 2.585272 0.052951 10 6 0 -0.092289 2.024064 0.928973 11 6 0 0.496162 -0.465815 1.136750 12 1 0 -1.598643 -2.266184 0.490772 13 1 0 -3.868577 -1.561403 -0.261251 14 16 0 1.525483 1.080445 0.905215 15 1 0 0.987818 -1.297943 0.594633 16 1 0 0.552822 -0.779090 2.192249 17 1 0 -0.217274 2.469610 1.928944 18 8 0 2.191624 2.382644 0.797524 19 8 0 2.697128 0.192883 0.910214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400287 0.000000 3 C 2.407045 1.394506 0.000000 4 C 2.790058 2.436988 1.410867 0.000000 5 C 2.431565 2.824029 2.433466 1.395488 0.000000 6 C 1.398992 2.431047 2.785914 2.409214 1.400042 7 H 4.170950 2.824715 2.158407 3.284534 4.501411 8 H 1.088962 2.158255 3.395285 3.878983 3.414418 9 H 2.166209 1.087296 2.160046 3.424634 3.911325 10 C 3.807068 2.559396 1.474038 2.407343 3.715981 11 C 4.255637 3.716658 2.406551 1.473442 2.563991 12 H 3.419019 3.912171 3.422521 2.160753 1.088142 13 H 2.157050 3.414119 3.875258 3.397499 2.158372 14 S 5.095790 4.100064 2.757361 2.758639 4.104957 15 H 4.846642 4.496125 3.278277 2.160111 2.838761 16 H 4.809006 4.325120 3.065163 2.150124 3.025662 17 H 4.283742 3.028642 2.148362 3.048473 4.305288 18 O 5.990041 4.791823 3.631854 4.044737 5.417045 19 O 6.229544 5.399979 4.034043 3.619106 4.779390 6 7 8 9 10 6 C 0.000000 7 H 4.845612 0.000000 8 H 2.157337 4.926152 0.000000 9 H 3.418168 2.739322 2.493249 0.000000 10 C 4.252673 1.105899 4.707805 2.829851 0.000000 11 C 3.810521 3.514705 5.344082 4.566501 2.566894 12 H 2.166263 5.409187 4.313713 4.999466 4.568080 13 H 1.089385 5.920573 2.478347 4.313212 5.341588 14 S 5.097393 2.467050 6.115182 4.587877 1.873010 15 H 4.179210 4.327481 5.920167 5.399080 3.509152 16 H 4.288025 4.193978 5.879907 5.160700 3.141609 17 H 4.793867 1.737663 5.115831 3.133081 1.101850 18 O 6.248127 2.325325 6.913230 4.975781 2.315625 19 O 5.972819 3.883457 7.286504 5.987203 3.336828 11 12 13 14 15 11 C 0.000000 12 H 2.836692 0.000000 13 H 4.712289 2.492962 0.000000 14 S 1.871906 4.596940 6.118488 0.000000 15 H 1.108176 2.763704 4.938271 2.458104 0.000000 16 H 1.102465 3.120140 5.116684 2.461787 1.735167 17 H 3.123025 5.138508 5.863279 2.452550 4.174577 18 O 3.332175 6.005983 7.307705 1.466650 3.877762 19 O 2.308561 4.967554 6.896255 1.469878 2.289955 16 17 18 19 16 H 0.000000 17 H 3.349094 0.000000 18 O 3.824590 2.662793 0.000000 19 O 2.680744 3.836018 2.250175 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 3.181027 -0.701107 -0.188247 2 6 0 1.985169 -1.412936 -0.033233 3 6 0 0.796214 -0.704650 0.138132 4 6 0 0.795709 0.706170 0.149774 5 6 0 1.990102 1.410953 -0.005451 6 6 0 3.183211 0.697798 -0.172836 7 1 0 -0.720976 -2.168209 -0.325384 8 1 0 4.117164 -1.241196 -0.321624 9 1 0 1.983362 -2.500194 -0.042146 10 6 0 -0.546923 -1.284981 0.316976 11 6 0 -0.549482 1.281904 0.323045 12 1 0 1.993132 2.499030 0.005964 13 1 0 4.122248 1.236972 -0.292252 14 16 0 -1.864185 -0.001202 -0.036436 15 1 0 -0.728989 2.159262 -0.329698 16 1 0 -0.707246 1.681650 1.338300 17 1 0 -0.703018 -1.667441 1.338461 18 8 0 -2.794222 -1.120842 -0.216711 19 8 0 -2.773138 1.128399 -0.277990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6311873 0.6539752 0.5346166 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 338.1496068441 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000014 0.000165 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.116313825881E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0003 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 -0.000346182 -0.000972388 -0.000136649 2 6 0.000443987 -0.000125332 -0.000013037 3 6 0.000954770 0.001050262 0.001045951 4 6 -0.000080503 -0.000126707 0.000229854 5 6 0.001687438 -0.000109126 0.000195861 6 6 -0.000977484 0.000659712 -0.000330531 7 1 0.000511706 0.000682089 0.000061960 8 1 -0.000011009 0.000143970 0.000049852 9 1 -0.000187963 0.000118833 -0.000081502 10 6 0.001353620 -0.003681694 -0.002514741 11 6 -0.000760066 0.002139929 -0.000322380 12 1 -0.000196293 0.000175710 -0.000082136 13 1 0.000229422 -0.000056424 0.000077085 14 16 0.002135103 -0.001302042 0.001931074 15 1 -0.000059854 -0.000297324 0.000261175 16 1 0.000227355 0.000280948 0.000102012 17 1 0.000098269 0.000509160 0.000396766 18 8 -0.002336352 0.000692877 0.000966303 19 8 -0.002685965 0.000217546 -0.001836914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003681694 RMS 0.001068019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757502 RMS 0.000624401 Search for a local minimum. Step number 33 out of a maximum of 114 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 29 30 31 32 33 DE= -3.23D-05 DEPred=-1.51D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.5076D+00 3.8016D-01 Trust test= 2.14D+00 RLast= 1.27D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00005 0.00130 0.00845 0.01303 0.01677 Eigenvalues --- 0.01702 0.01840 0.02061 0.02129 0.02144 Eigenvalues --- 0.02227 0.02415 0.03520 0.05099 0.05673 Eigenvalues --- 0.06939 0.08256 0.08653 0.09990 0.10879 Eigenvalues --- 0.15710 0.16011 0.16075 0.16160 0.16471 Eigenvalues --- 0.22018 0.22356 0.22729 0.23038 0.25157 Eigenvalues --- 0.28517 0.32051 0.34729 0.34791 0.34872 Eigenvalues --- 0.35069 0.35110 0.35162 0.35870 0.36230 Eigenvalues --- 0.37990 0.41028 0.44289 0.48484 0.50266 Eigenvalues --- 0.53056 0.55706 0.61058 0.73517 1.07688 Eigenvalues --- 3.21678 Eigenvalue 1 is 5.46D-05 Eigenvector: D53 D47 D50 D54 D48 1 -0.47367 -0.46404 -0.45158 -0.17073 -0.16110 D51 D52 D43 D46 D37 1 -0.14865 -0.14318 0.13898 -0.13355 0.13177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.29811851D-05. DidBck=F Rises=F RFO-DIIS coefs: 7.40975 -6.12263 0.00000 -0.28712 0.00000 Iteration 1 RMS(Cart)= 0.13170746 RMS(Int)= 0.14562657 Iteration 2 RMS(Cart)= 0.04788655 RMS(Int)= 0.10910056 Iteration 3 RMS(Cart)= 0.00823194 RMS(Int)= 0.07572941 Iteration 4 RMS(Cart)= 0.00821259 RMS(Int)= 0.04310398 Iteration 5 RMS(Cart)= 0.00831699 RMS(Int)= 0.01366775 Iteration 6 RMS(Cart)= 0.00306524 RMS(Int)= 0.00961259 Iteration 7 RMS(Cart)= 0.00051811 RMS(Int)= 0.00960433 Iteration 8 RMS(Cart)= 0.00001177 RMS(Int)= 0.00960432 Iteration 9 RMS(Cart)= 0.00000079 RMS(Int)= 0.00960432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64616 0.00065 -0.00528 -0.00538 -0.00994 2.63622 R2 2.64371 -0.00048 0.00666 0.00552 0.01395 2.65766 R3 2.05784 0.00003 0.00020 0.00000 0.00020 2.05804 R4 2.63523 0.00020 0.00208 0.00175 0.00273 2.63797 R5 2.05469 0.00016 -0.00124 -0.00068 -0.00192 2.05277 R6 2.66615 -0.00044 -0.00380 0.00016 0.00909 2.67524 R7 2.78553 -0.00106 0.00693 0.00549 0.01525 2.80078 R8 2.63709 -0.00075 0.00547 0.00416 0.00892 2.64601 R9 2.78440 -0.00121 0.00205 0.00527 0.01558 2.79998 R10 2.64570 0.00064 -0.00617 -0.00544 -0.01052 2.63517 R11 2.05629 -0.00022 0.00167 0.00117 0.00284 2.05913 R12 2.05864 -0.00014 0.00168 0.00098 0.00265 2.06129 R13 2.08985 0.00054 -0.00166 -0.00497 -0.00663 2.08322 R14 3.53948 -0.00276 0.00921 0.02633 0.02771 3.56719 R15 2.08220 0.00055 -0.00918 -0.00900 -0.01818 2.06402 R16 3.53739 -0.00180 0.03657 0.03678 0.06170 3.59909 R17 2.09415 0.00007 -0.00489 -0.00360 -0.00849 2.08566 R18 2.08336 0.00003 -0.00496 -0.00619 -0.01115 2.07220 R19 2.77157 -0.00052 0.00623 0.00317 0.00940 2.78096 R20 2.77767 -0.00228 -0.00501 -0.00400 -0.00901 2.76866 A1 2.10415 -0.00008 -0.00034 0.00014 0.00116 2.10532 A2 2.08931 -0.00010 0.00552 0.00458 0.00942 2.09873 A3 2.08972 0.00018 -0.00518 -0.00472 -0.01058 2.07913 A4 2.07549 0.00009 -0.00455 -0.00424 -0.01030 2.06518 A5 2.10463 -0.00022 0.00713 0.00645 0.01434 2.11897 A6 2.10306 0.00013 -0.00256 -0.00222 -0.00403 2.09903 A7 2.10507 -0.00038 0.00817 0.00690 0.01579 2.12086 A8 2.20412 0.00087 -0.00649 -0.00384 -0.00361 2.20051 A9 1.97399 -0.00049 -0.00167 -0.00306 -0.01218 1.96182 A10 2.09879 0.00056 -0.00584 -0.00537 -0.01284 2.08595 A11 1.97363 -0.00023 -0.00520 -0.00570 -0.01319 1.96043 A12 2.21072 -0.00033 0.01113 0.01111 0.02608 2.23680 A13 2.07765 -0.00005 0.00033 -0.00016 -0.00058 2.07707 A14 2.10160 0.00019 -0.00599 -0.00482 -0.01044 2.09117 A15 2.10393 -0.00015 0.00568 0.00497 0.01102 2.11495 A16 2.10521 -0.00013 0.00229 0.00274 0.00675 2.11196 A17 2.08868 0.00028 -0.00765 -0.00697 -0.01549 2.07319 A18 2.08930 -0.00015 0.00536 0.00424 0.00873 2.09803 A19 1.96857 0.00043 -0.01665 -0.00774 -0.01147 1.95710 A20 1.92633 0.00050 -0.01727 -0.03356 -0.08016 1.84617 A21 1.95867 -0.00022 0.00693 0.01157 0.02203 1.98070 A22 1.90405 -0.00058 0.00723 0.00957 0.02593 1.92998 A23 1.81210 -0.00013 0.01999 0.02181 0.03754 1.84964 A24 1.88936 -0.00007 0.00274 0.00217 0.01148 1.90084 A25 1.92920 0.00015 -0.02265 -0.03525 -0.09171 1.83750 A26 1.96923 -0.00017 0.00899 0.00882 0.02405 1.99328 A27 1.96126 0.00021 -0.00376 0.00301 0.01086 1.97212 A28 1.89210 0.00013 -0.00507 -0.00647 0.00410 1.89620 A29 1.90169 -0.00031 0.00366 0.01460 0.02222 1.92391 A30 1.80512 -0.00004 0.02158 0.01900 0.03559 1.84070 A31 1.51040 -0.00001 -0.01923 -0.02383 -0.04015 1.47025 A32 1.51669 -0.00209 0.00965 0.01386 0.07098 1.58767 A33 3.02025 -0.00042 -0.01280 -0.01507 -0.04678 2.97348 A34 3.01699 -0.00229 -0.02461 -0.03252 -0.06158 2.95541 A35 1.50986 -0.00040 0.00566 0.00841 0.01715 1.52701 A36 1.74603 0.00251 0.00478 0.00308 -0.03568 1.71035 D1 -0.00109 -0.00003 0.00628 0.00048 0.00595 0.00486 D2 -3.13836 -0.00002 0.00244 0.00351 0.00474 -3.13362 D3 3.14019 -0.00003 0.00441 0.00137 0.00577 -3.13722 D4 0.00292 -0.00003 0.00057 0.00441 0.00456 0.00749 D5 -0.00268 0.00002 0.00338 0.00019 0.00394 0.00126 D6 3.13895 0.00001 -0.00102 0.00072 0.00049 3.13943 D7 3.13922 0.00002 0.00526 -0.00071 0.00412 -3.13985 D8 -0.00234 0.00002 0.00085 -0.00018 0.00066 -0.00168 D9 0.00458 0.00000 -0.01081 -0.00152 -0.01256 -0.00798 D10 -3.13987 -0.00001 -0.00836 -0.00173 -0.01228 3.13104 D11 -3.14133 -0.00001 -0.00695 -0.00453 -0.01132 3.13053 D12 -0.00259 -0.00001 -0.00449 -0.00474 -0.01104 -0.01363 D13 -0.00436 0.00004 0.00581 0.00193 0.00933 0.00498 D14 3.12788 0.00000 0.01466 0.00603 0.01884 -3.13646 D15 3.13973 0.00004 0.00367 0.00212 0.00909 -3.13437 D16 -0.01121 0.00000 0.01252 0.00622 0.01859 0.00738 D17 -0.69221 0.00009 0.06561 0.11337 0.17722 -0.51499 D18 -2.82693 0.00017 0.08077 0.13101 0.20683 -2.62010 D19 1.34723 0.00006 0.08465 0.14383 0.23301 1.58024 D20 2.44671 0.00008 0.06793 0.11318 0.17752 2.62423 D21 0.31200 0.00017 0.08308 0.13083 0.20712 0.51912 D22 -1.79703 0.00005 0.08696 0.14364 0.23330 -1.56373 D23 0.00057 -0.00005 0.00386 -0.00125 0.00072 0.00128 D24 -3.13853 -0.00003 -0.00044 0.00195 0.00004 -3.13849 D25 -3.13030 0.00000 -0.00616 -0.00584 -0.01019 -3.14049 D26 0.01378 0.00002 -0.01046 -0.00264 -0.01086 0.00292 D27 -0.29501 -0.00003 -0.09987 -0.13969 -0.22899 -0.52400 D28 -2.41684 -0.00020 -0.08317 -0.11198 -0.18566 -2.60250 D29 1.83362 -0.00018 -0.11412 -0.14414 -0.25700 1.57662 D30 2.83651 -0.00008 -0.09048 -0.13540 -0.21875 2.61777 D31 0.71468 -0.00024 -0.07378 -0.10769 -0.17542 0.53926 D32 -1.31805 -0.00022 -0.10473 -0.13985 -0.24676 -1.56481 D33 0.00291 0.00002 -0.00843 0.00020 -0.00726 -0.00435 D34 -3.13871 0.00003 -0.00402 -0.00033 -0.00376 3.14071 D35 -3.14118 0.00000 -0.00415 -0.00302 -0.00661 3.13540 D36 0.00039 0.00001 0.00025 -0.00355 -0.00311 -0.00272 D37 -0.38991 -0.00023 -0.11257 -0.17046 -0.27921 -0.66912 D38 2.80086 0.00067 -0.06947 -0.11122 -0.16173 2.63914 D39 -0.39896 0.00036 0.11592 0.15349 0.27050 -0.12846 D40 -2.56211 -0.00070 -0.08483 -0.14462 -0.22969 -2.79180 D41 0.62866 0.00019 -0.04173 -0.08538 -0.11221 0.51646 D42 -2.57116 -0.00012 0.14366 0.17932 0.32002 -2.25114 D43 1.76001 -0.00022 -0.11318 -0.17602 -0.29436 1.46565 D44 -1.33241 0.00067 -0.07008 -0.11679 -0.17687 -1.50928 D45 1.75095 0.00036 0.11531 0.14792 0.25536 2.00631 D46 0.38442 0.00015 0.11933 0.17411 0.28697 0.67139 D47 0.79043 0.00006 0.41869 0.58024 0.99175 1.78218 D48 -2.75827 0.00022 0.14643 0.21325 0.37438 -2.38389 D49 2.55120 0.00013 0.11222 0.15765 0.26235 2.81355 D50 2.95721 0.00004 0.41157 0.56378 0.96713 -2.35885 D51 -0.59149 0.00020 0.13931 0.19679 0.34976 -0.24173 D52 -1.77887 0.00000 0.13669 0.18384 0.31818 -1.46069 D53 -1.37286 -0.00009 0.43605 0.58998 1.02296 -0.34990 D54 1.36162 0.00007 0.16378 0.22299 0.40559 1.76721 Item Value Threshold Converged? Maximum Force 0.002758 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.974049 0.001800 NO RMS Displacement 0.174769 0.001200 NO Predicted change in Energy=-1.449548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.380990 0.556570 -0.230233 2 6 0 -2.462134 1.537136 0.144328 3 6 0 -1.219498 1.128773 0.631954 4 6 0 -0.888236 -0.241768 0.758544 5 6 0 -1.822087 -1.214811 0.382125 6 6 0 -3.060911 -0.807786 -0.112044 7 1 0 -0.120342 2.978933 0.523107 8 1 0 -4.358186 0.840084 -0.618531 9 1 0 -2.698718 2.594390 0.065280 10 6 0 -0.116359 2.018878 1.064905 11 6 0 0.475419 -0.443344 1.301879 12 1 0 -1.573313 -2.271131 0.480237 13 1 0 -3.802697 -1.549201 -0.411840 14 16 0 1.476851 1.067771 0.717928 15 1 0 0.975483 -1.358785 0.941295 16 1 0 0.494811 -0.511269 2.396165 17 1 0 -0.153019 2.272682 2.126606 18 8 0 2.214774 2.325909 0.522402 19 8 0 2.564712 0.141123 0.394770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395027 0.000000 3 C 2.396421 1.395953 0.000000 4 C 2.798008 2.453348 1.415677 0.000000 5 C 2.437817 2.835387 2.432677 1.400209 0.000000 6 C 1.406374 2.433705 2.773914 2.408074 1.394474 7 H 4.131245 2.776012 2.154781 3.319337 4.528057 8 H 1.089068 2.159363 3.390932 3.886811 3.414045 9 H 2.169224 1.086282 2.158065 3.435441 3.921592 10 C 3.804411 2.565580 1.482110 2.408354 3.719200 11 C 4.268382 3.727122 2.406884 1.481688 2.592228 12 H 3.430504 3.925014 3.421631 2.159885 1.089645 13 H 2.155248 3.410558 3.864450 3.401950 2.159863 14 S 4.975837 4.008107 2.698409 2.703734 4.025660 15 H 4.901012 4.564945 3.331903 2.180498 2.856536 16 H 4.802091 4.243848 2.956523 2.160381 3.149499 17 H 4.349658 3.130889 2.163305 2.955434 4.241652 18 O 5.916890 4.758001 3.638593 4.034525 5.371464 19 O 5.992878 5.223098 3.918157 3.493105 4.591593 6 7 8 9 10 6 C 0.000000 7 H 4.836280 0.000000 8 H 2.157528 4.882349 0.000000 9 H 3.425993 2.646791 2.509785 0.000000 10 C 4.248015 1.102391 4.713450 2.828258 0.000000 11 C 3.825915 3.559971 5.357135 4.564225 2.543402 12 H 2.169130 5.447581 4.317693 5.011190 4.568231 13 H 1.090789 5.910825 2.461701 4.314599 5.338638 14 S 4.979744 2.498303 5.990461 4.493539 1.887675 15 H 4.207802 4.493496 5.976295 5.467609 3.551902 16 H 4.361444 4.008524 5.870785 5.027600 2.923598 17 H 4.791312 1.752446 5.222216 3.291374 1.092231 18 O 6.168908 2.424708 6.834706 4.942009 2.413039 19 O 5.727559 3.908855 7.031489 5.816423 3.341135 11 12 13 14 15 11 C 0.000000 12 H 2.865869 0.000000 13 H 4.739412 2.507416 0.000000 14 S 1.904556 4.528605 5.999879 0.000000 15 H 1.103683 2.746145 4.969731 2.487858 0.000000 16 H 1.096564 3.323406 5.237439 2.504845 1.750993 17 H 2.907216 5.037262 5.862648 2.468332 3.983219 18 O 3.361800 5.956859 7.217981 1.471622 3.910024 19 O 2.351509 4.790567 6.637146 1.465110 2.252568 16 17 18 19 16 H 0.000000 17 H 2.871015 0.000000 18 O 3.810359 2.860550 0.000000 19 O 2.952234 3.863788 2.216311 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 3.103213 -0.715004 -0.332597 2 6 0 1.933192 -1.425989 -0.064915 3 6 0 0.774287 -0.706675 0.232086 4 6 0 0.771989 0.708373 0.274230 5 6 0 1.954842 1.408403 0.007018 6 6 0 3.111257 0.690897 -0.297030 7 1 0 -0.717254 -2.247149 0.019187 8 1 0 4.024322 -1.244474 -0.571944 9 1 0 1.914323 -2.511977 -0.081677 10 6 0 -0.558532 -1.282822 0.529233 11 6 0 -0.560687 1.259137 0.614868 12 1 0 1.959287 2.497511 0.040959 13 1 0 4.043290 1.216355 -0.509231 14 16 0 -1.814222 -0.004085 -0.063550 15 1 0 -0.772367 2.243699 0.163263 16 1 0 -0.705129 1.395005 1.693353 17 1 0 -0.722933 -1.474163 1.591932 18 8 0 -2.803542 -1.061149 -0.327243 19 8 0 -2.593127 1.132727 -0.561056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4757126 0.6741769 0.5588646 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 338.6734324553 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002605 0.001110 0.003842 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.124430502486E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0004 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 -0.001417834 -0.006230104 -0.000688237 2 6 0.003269347 -0.001295416 0.000262923 3 6 0.004880965 0.001187938 0.006161584 4 6 -0.000449294 0.001805448 0.003048325 5 6 0.007804827 0.000441752 0.002042444 6 6 -0.004824725 0.004548678 -0.001772881 7 1 0.002537892 0.001786478 0.001038852 8 1 0.000087538 0.000618516 0.000207726 9 1 -0.000894211 0.000393782 -0.000391930 10 6 0.004761089 -0.007969563 -0.018280926 11 6 -0.002551607 0.008843784 -0.004032235 12 1 -0.000937634 0.000542398 -0.000361718 13 1 0.001055704 -0.000346428 0.000452602 14 16 0.011195844 -0.000101061 0.007510952 15 1 -0.000273856 -0.000459085 -0.000155567 16 1 -0.000090774 0.000175459 0.000057586 17 1 0.000210804 0.000733347 0.002619209 18 8 -0.016740322 0.005199071 0.009340637 19 8 -0.007623752 -0.009874993 -0.007059346 ------------------------------------------------------------------- Cartesian Forces: Max 0.018280926 RMS 0.005244862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015618303 RMS 0.003399573 Search for a local minimum. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 32 34 33 DE= 8.12D-04 DEPred=-1.45D-02 R=-5.60D-02 Trust test=-5.60D-02 RLast= 2.18D+00 DXMaxT set to 1.04D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58346. Iteration 1 RMS(Cart)= 0.09649133 RMS(Int)= 0.05835364 Iteration 2 RMS(Cart)= 0.01109501 RMS(Int)= 0.02469039 Iteration 3 RMS(Cart)= 0.00446711 RMS(Int)= 0.00232323 Iteration 4 RMS(Cart)= 0.00036483 RMS(Int)= 0.00222859 Iteration 5 RMS(Cart)= 0.00000943 RMS(Int)= 0.00222858 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00222858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 0.00310 0.00580 0.00000 0.00563 2.64185 R2 2.65766 -0.00431 -0.00814 0.00000 -0.00856 2.64910 R3 2.05804 0.00001 -0.00012 0.00000 -0.00012 2.05792 R4 2.63797 -0.00006 -0.00159 0.00000 -0.00133 2.63664 R5 2.05277 0.00061 0.00112 0.00000 0.00112 2.05389 R6 2.67524 -0.00228 -0.00530 0.00000 -0.00776 2.66748 R7 2.80078 -0.00426 -0.00890 0.00000 -0.00930 2.79149 R8 2.64601 -0.00396 -0.00520 0.00000 -0.00504 2.64097 R9 2.79998 -0.00632 -0.00909 0.00000 -0.01093 2.78905 R10 2.63517 0.00248 0.00614 0.00000 0.00587 2.64105 R11 2.05913 -0.00077 -0.00166 0.00000 -0.00166 2.05747 R12 2.06129 -0.00061 -0.00155 0.00000 -0.00155 2.05974 R13 2.08322 0.00104 0.00387 0.00000 0.00387 2.08708 R14 3.56719 -0.01225 -0.01617 0.00000 -0.01459 3.55260 R15 2.06402 0.00271 0.01061 0.00000 0.01061 2.07462 R16 3.59909 -0.00976 -0.03600 0.00000 -0.03367 3.56542 R17 2.08566 0.00031 0.00495 0.00000 0.00495 2.09061 R18 2.07220 0.00004 0.00651 0.00000 0.00651 2.07871 R19 2.78096 -0.00519 -0.00548 0.00000 -0.00548 2.77548 R20 2.76866 0.00214 0.00526 0.00000 0.00526 2.77391 A1 2.10532 -0.00044 -0.00068 0.00000 -0.00096 2.10436 A2 2.09873 -0.00044 -0.00550 0.00000 -0.00536 2.09338 A3 2.07913 0.00088 0.00617 0.00000 0.00631 2.08545 A4 2.06518 0.00102 0.00601 0.00000 0.00642 2.07161 A5 2.11897 -0.00139 -0.00836 0.00000 -0.00857 2.11039 A6 2.09903 0.00037 0.00235 0.00000 0.00215 2.10117 A7 2.12086 -0.00236 -0.00921 0.00000 -0.00949 2.11136 A8 2.20051 0.00364 0.00211 0.00000 0.00032 2.20083 A9 1.96182 -0.00128 0.00710 0.00000 0.00917 1.97099 A10 2.08595 0.00228 0.00749 0.00000 0.00782 2.09377 A11 1.96043 0.00123 0.00770 0.00000 0.00843 1.96887 A12 2.23680 -0.00351 -0.01521 0.00000 -0.01626 2.22054 A13 2.07707 0.00038 0.00034 0.00000 0.00055 2.07762 A14 2.09117 0.00068 0.00609 0.00000 0.00598 2.09715 A15 2.11495 -0.00105 -0.00643 0.00000 -0.00654 2.10841 A16 2.11196 -0.00087 -0.00394 0.00000 -0.00431 2.10764 A17 2.07319 0.00150 0.00904 0.00000 0.00922 2.08242 A18 2.09803 -0.00063 -0.00509 0.00000 -0.00490 2.09312 A19 1.95710 0.00442 0.00669 0.00000 0.00368 1.96078 A20 1.84617 -0.00070 0.04677 0.00000 0.05323 1.89940 A21 1.98070 -0.00213 -0.01285 0.00000 -0.01343 1.96727 A22 1.92998 -0.00142 -0.01513 0.00000 -0.01697 1.91301 A23 1.84964 -0.00055 -0.02190 0.00000 -0.02087 1.82877 A24 1.90084 0.00029 -0.00670 0.00000 -0.00828 1.89256 A25 1.83750 -0.00171 0.05351 0.00000 0.06109 1.89859 A26 1.99328 -0.00046 -0.01403 0.00000 -0.01487 1.97842 A27 1.97212 0.00115 -0.00634 0.00000 -0.00946 1.96267 A28 1.89620 0.00160 -0.00239 0.00000 -0.00591 1.89029 A29 1.92391 -0.00032 -0.01297 0.00000 -0.01382 1.91009 A30 1.84070 -0.00020 -0.02076 0.00000 -0.01952 1.82118 A31 1.47025 0.00313 0.02343 0.00000 0.02372 1.49396 A32 1.58767 -0.00748 -0.04142 0.00000 -0.05111 1.53656 A33 2.97348 -0.00842 0.02729 0.00000 0.03311 3.00658 A34 2.95541 -0.00942 0.03593 0.00000 0.04128 2.99669 A35 1.52701 -0.01009 -0.01001 0.00000 -0.01116 1.51585 A36 1.71035 0.01562 0.02082 0.00000 0.02860 1.73895 D1 0.00486 -0.00024 -0.00347 0.00000 -0.00331 0.00154 D2 -3.13362 -0.00016 -0.00277 0.00000 -0.00251 -3.13613 D3 -3.13722 -0.00015 -0.00337 0.00000 -0.00339 -3.14061 D4 0.00749 -0.00008 -0.00266 0.00000 -0.00258 0.00491 D5 0.00126 0.00005 -0.00230 0.00000 -0.00240 -0.00114 D6 3.13943 0.00016 -0.00029 0.00000 -0.00047 3.13896 D7 -3.13985 -0.00003 -0.00240 0.00000 -0.00233 3.14101 D8 -0.00168 0.00008 -0.00039 0.00000 -0.00039 -0.00207 D9 -0.00798 0.00006 0.00733 0.00000 0.00746 -0.00052 D10 3.13104 -0.00008 0.00717 0.00000 0.00758 3.13861 D11 3.13053 -0.00001 0.00660 0.00000 0.00664 3.13717 D12 -0.01363 -0.00016 0.00644 0.00000 0.00675 -0.00688 D13 0.00498 0.00031 -0.00545 0.00000 -0.00591 -0.00093 D14 -3.13646 -0.00058 -0.01099 0.00000 -0.01061 3.13611 D15 -3.13437 0.00043 -0.00530 0.00000 -0.00600 -3.14037 D16 0.00738 -0.00046 -0.01085 0.00000 -0.01070 -0.00332 D17 -0.51499 0.00011 -0.10340 0.00000 -0.10313 -0.61812 D18 -2.62010 -0.00023 -0.12068 0.00000 -0.11974 -2.73984 D19 1.58024 0.00110 -0.13595 0.00000 -0.13702 1.44322 D20 2.62423 -0.00003 -0.10357 0.00000 -0.10305 2.52118 D21 0.51912 -0.00037 -0.12085 0.00000 -0.11965 0.39947 D22 -1.56373 0.00096 -0.13612 0.00000 -0.13694 -1.70066 D23 0.00128 -0.00050 -0.00042 0.00000 0.00006 0.00134 D24 -3.13849 -0.00037 -0.00002 0.00000 0.00035 -3.13814 D25 -3.14049 0.00055 0.00594 0.00000 0.00551 -3.13498 D26 0.00292 0.00068 0.00634 0.00000 0.00580 0.00872 D27 -0.52400 0.00164 0.13360 0.00000 0.13132 -0.39267 D28 -2.60250 0.00106 0.10833 0.00000 0.10595 -2.49655 D29 1.57662 0.00078 0.14995 0.00000 0.14941 1.72602 D30 2.61777 0.00065 0.12763 0.00000 0.12620 2.74397 D31 0.53926 0.00007 0.10235 0.00000 0.10083 0.64009 D32 -1.56481 -0.00020 0.14397 0.00000 0.14429 -1.42052 D33 -0.00435 0.00033 0.00424 0.00000 0.00402 -0.00033 D34 3.14071 0.00021 0.00219 0.00000 0.00205 -3.14042 D35 3.13540 0.00020 0.00386 0.00000 0.00374 3.13914 D36 -0.00272 0.00008 0.00181 0.00000 0.00177 -0.00095 D37 -0.66912 -0.00007 0.16291 0.00000 0.16266 -0.50646 D38 2.63914 0.00826 0.09436 0.00000 0.08913 2.72826 D39 -0.12846 0.00297 -0.15783 0.00000 -0.15818 -0.28664 D40 -2.79180 -0.00417 0.13402 0.00000 0.13475 -2.65705 D41 0.51646 0.00416 0.06547 0.00000 0.06122 0.57768 D42 -2.25114 -0.00113 -0.18672 0.00000 -0.18609 -2.43723 D43 1.46565 -0.00286 0.17174 0.00000 0.17356 1.63921 D44 -1.50928 0.00546 0.10320 0.00000 0.10003 -1.40925 D45 2.00631 0.00017 -0.14899 0.00000 -0.14728 1.85903 D46 0.67139 -0.00058 -0.16744 0.00000 -0.16636 0.50503 D47 1.78218 -0.00137 -0.57865 0.00000 -0.57786 1.20432 D48 -2.38389 0.00419 -0.21844 0.00000 -0.22328 -2.60716 D49 2.81355 -0.00124 -0.15307 0.00000 -0.15112 2.66243 D50 -2.35885 -0.00203 -0.56428 0.00000 -0.56261 -2.92146 D51 -0.24173 0.00352 -0.20407 0.00000 -0.20803 -0.44976 D52 -1.46069 -0.00075 -0.18564 0.00000 -0.18481 -1.64550 D53 -0.34990 -0.00154 -0.59685 0.00000 -0.59630 -0.94621 D54 1.76721 0.00402 -0.23665 0.00000 -0.24172 1.52549 Item Value Threshold Converged? Maximum Force 0.015618 0.000450 NO RMS Force 0.003400 0.000300 NO Maximum Displacement 0.581142 0.001800 NO RMS Displacement 0.104334 0.001200 NO Predicted change in Energy=-8.287398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412280 0.552079 -0.184281 2 6 0 -2.472039 1.532454 0.146228 3 6 0 -1.214257 1.129739 0.596252 4 6 0 -0.890375 -0.238710 0.718625 5 6 0 -1.836814 -1.212310 0.387748 6 6 0 -3.096360 -0.808348 -0.063469 7 1 0 -0.059894 2.934193 0.364433 8 1 0 -4.399926 0.843629 -0.538526 9 1 0 -2.712684 2.588798 0.059499 10 6 0 -0.102303 2.021284 0.984580 11 6 0 0.486431 -0.459754 1.202190 12 1 0 -1.591454 -2.268695 0.484009 13 1 0 -3.845849 -1.555461 -0.324472 14 16 0 1.515601 1.076727 0.828269 15 1 0 0.981003 -1.331631 0.734069 16 1 0 0.523859 -0.671864 2.280904 17 1 0 -0.192521 2.387106 2.015742 18 8 0 2.197986 2.369362 0.684777 19 8 0 2.667438 0.175556 0.702297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398008 0.000000 3 C 2.402963 1.395249 0.000000 4 C 2.792954 2.442606 1.411569 0.000000 5 C 2.433594 2.827644 2.432333 1.397542 0.000000 6 C 1.401843 2.431688 2.780958 2.408843 1.397582 7 H 4.148982 2.798380 2.154611 3.298858 4.511261 8 H 1.089006 2.158730 3.393828 3.881859 3.413855 9 H 2.167277 1.086874 2.159223 3.427836 3.914501 10 C 3.805358 2.560749 1.477191 2.408186 3.717642 11 C 4.259819 3.719744 2.405408 1.475904 2.574320 12 H 3.423270 3.916409 3.421144 2.160415 1.088768 13 H 2.156237 3.412349 3.870827 3.399516 2.158988 14 S 5.058115 4.071136 2.740213 2.744289 4.083190 15 H 4.867511 4.524604 3.300985 2.167204 2.841525 16 H 4.802954 4.288504 3.017428 2.151371 3.073906 17 H 4.309789 3.069482 2.154036 3.010718 4.279002 18 O 5.960945 4.774891 3.631515 4.042420 5.403352 19 O 6.155548 5.344587 3.998658 3.581888 4.723706 6 7 8 9 10 6 C 0.000000 7 H 4.838372 0.000000 8 H 2.157311 4.901190 0.000000 9 H 3.420955 2.692504 2.500007 0.000000 10 C 4.250835 1.104438 4.709170 2.827001 0.000000 11 C 3.815731 3.538246 5.348400 4.564401 2.559201 12 H 2.167275 5.424944 4.315049 5.003259 4.568595 13 H 1.089969 5.913124 2.471528 4.313511 5.340492 14 S 5.061511 2.479417 6.075848 4.555850 1.879957 15 H 4.187454 4.406513 5.941855 5.428456 3.532471 16 H 4.315170 4.125200 5.872781 5.103114 3.053782 17 H 4.792320 1.744624 5.158378 3.196685 1.097844 18 O 6.219952 2.349400 6.881626 4.955180 2.345713 19 O 5.897104 3.893915 7.206497 5.931496 3.340339 11 12 13 14 15 11 C 0.000000 12 H 2.847044 0.000000 13 H 4.722279 2.498928 0.000000 14 S 1.886739 4.578663 6.082958 0.000000 15 H 1.106305 2.749209 4.946625 2.468777 0.000000 16 H 1.100007 3.202070 5.163630 2.480176 1.742692 17 H 3.037672 5.097029 5.862358 2.458631 4.104735 18 O 3.346794 5.992640 7.276727 1.468721 3.896258 19 O 2.326006 4.915300 6.817153 1.467892 2.262010 16 17 18 19 16 H 0.000000 17 H 3.152905 0.000000 18 O 3.820913 2.736111 0.000000 19 O 2.793753 3.846486 2.243541 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 3.154504 -0.707688 -0.247611 2 6 0 1.967011 -1.417178 -0.045350 3 6 0 0.789340 -0.702742 0.176891 4 6 0 0.789127 0.708651 0.199119 5 6 0 1.980989 1.410104 -0.002258 6 6 0 3.160233 0.693966 -0.225343 7 1 0 -0.715490 -2.202042 -0.183576 8 1 0 4.085309 -1.244808 -0.423790 9 1 0 1.957012 -2.503949 -0.056435 10 6 0 -0.550238 -1.282115 0.404819 11 6 0 -0.551436 1.276835 0.440670 12 1 0 1.985021 2.498686 0.017441 13 1 0 4.098176 1.226350 -0.383027 14 16 0 -1.850110 -0.001646 -0.047917 15 1 0 -0.744316 2.204064 -0.131128 16 1 0 -0.701317 1.568048 1.490787 17 1 0 -0.709421 -1.584557 1.448107 18 8 0 -2.792998 -1.107601 -0.259969 19 8 0 -2.718302 1.130794 -0.392199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5736949 0.6602630 0.5421629 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 338.2653480141 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000525 0.000231 0.001223 Ang= -0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002179 -0.000927 -0.002621 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.115620142284E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0003 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 -0.000850912 -0.002885565 -0.000324478 2 6 0.001426786 -0.000522347 -0.000030429 3 6 0.002540169 0.001907932 0.002948917 4 6 -0.000147104 0.000241986 0.001069281 5 6 0.004189666 -0.000068819 0.000769621 6 6 -0.002550869 0.002024292 -0.000858486 7 1 0.001455479 0.001361924 0.000538522 8 1 0.000041455 0.000348950 0.000111037 9 1 -0.000485599 0.000237832 -0.000203243 10 6 0.002749849 -0.005973147 -0.008136209 11 6 -0.000955419 0.005058217 -0.001057998 12 1 -0.000510556 0.000338309 -0.000182747 13 1 0.000588027 -0.000171378 0.000225389 14 16 0.003378523 -0.000612466 0.004079286 15 1 -0.000101098 -0.000562260 0.000201125 16 1 0.000340314 0.000324268 0.000046559 17 1 0.000101055 0.000656732 0.001222322 18 8 -0.007091378 0.000547871 0.003413642 19 8 -0.004118388 -0.002252330 -0.003832110 ------------------------------------------------------------------- Cartesian Forces: Max 0.008136209 RMS 0.002418889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007032116 RMS 0.001575145 Search for a local minimum. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 35 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00125 0.00375 0.01221 0.01664 Eigenvalues --- 0.01687 0.01838 0.02065 0.02130 0.02144 Eigenvalues --- 0.02227 0.02415 0.03636 0.05124 0.05484 Eigenvalues --- 0.06279 0.08043 0.08502 0.09367 0.10605 Eigenvalues --- 0.13788 0.16005 0.16021 0.16092 0.16238 Eigenvalues --- 0.18664 0.22009 0.22336 0.22677 0.24976 Eigenvalues --- 0.25586 0.29154 0.34074 0.34787 0.34851 Eigenvalues --- 0.34972 0.35094 0.35145 0.35430 0.36178 Eigenvalues --- 0.37908 0.39863 0.41801 0.44584 0.48328 Eigenvalues --- 0.51749 0.53114 0.56463 0.60978 0.96818 Eigenvalues --- 2.61745 RFO step: Lambda=-2.79735401D-04 EMin= 1.48354752D-04 Quartic linear search produced a step of -0.18095. Iteration 1 RMS(Cart)= 0.01749697 RMS(Int)= 0.00130930 Iteration 2 RMS(Cart)= 0.00029868 RMS(Int)= 0.00021990 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00021990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64185 0.00167 0.00078 -0.00134 -0.00058 2.64127 R2 2.64910 -0.00173 -0.00097 0.00155 0.00053 2.64963 R3 2.05792 0.00002 -0.00001 0.00017 0.00015 2.05808 R4 2.63664 0.00027 -0.00025 0.00027 0.00005 2.63669 R5 2.05389 0.00035 0.00014 -0.00007 0.00008 2.05397 R6 2.66748 -0.00098 -0.00024 -0.00120 -0.00166 2.66582 R7 2.79149 -0.00246 -0.00108 0.00077 -0.00038 2.79110 R8 2.64097 -0.00194 -0.00070 0.00091 0.00023 2.64120 R9 2.78905 -0.00321 -0.00084 0.00071 -0.00026 2.78879 R10 2.64105 0.00145 0.00084 -0.00110 -0.00029 2.64076 R11 2.05747 -0.00046 -0.00021 0.00006 -0.00016 2.05732 R12 2.05974 -0.00034 -0.00020 0.00025 0.00005 2.05979 R13 2.08708 0.00088 0.00050 0.00149 0.00199 2.08907 R14 3.55260 -0.00622 -0.00238 0.00013 -0.00206 3.55054 R15 2.07462 0.00136 0.00137 -0.00207 -0.00070 2.07392 R16 3.56542 -0.00515 -0.00507 0.01920 0.01431 3.57973 R17 2.09061 0.00031 0.00064 -0.00337 -0.00273 2.08789 R18 2.07871 -0.00001 0.00084 -0.00090 -0.00006 2.07865 R19 2.77548 -0.00315 -0.00071 0.00452 0.00381 2.77929 R20 2.77391 -0.00152 0.00068 -0.00736 -0.00668 2.76723 A1 2.10436 -0.00018 -0.00004 -0.00012 -0.00019 2.10417 A2 2.09338 -0.00028 -0.00074 0.00158 0.00086 2.09424 A3 2.08545 0.00046 0.00077 -0.00146 -0.00067 2.08477 A4 2.07161 0.00040 0.00070 -0.00161 -0.00087 2.07074 A5 2.11039 -0.00067 -0.00104 0.00206 0.00099 2.11139 A6 2.10117 0.00027 0.00034 -0.00044 -0.00012 2.10105 A7 2.11136 -0.00119 -0.00114 0.00269 0.00152 2.11288 A8 2.20083 0.00217 0.00060 -0.00017 0.00021 2.20105 A9 1.97099 -0.00098 0.00054 -0.00254 -0.00179 1.96920 A10 2.09377 0.00134 0.00091 -0.00155 -0.00064 2.09313 A11 1.96887 0.00003 0.00086 -0.00411 -0.00308 1.96579 A12 2.22054 -0.00138 -0.00178 0.00567 0.00372 2.22426 A13 2.07762 0.00003 0.00001 -0.00026 -0.00022 2.07740 A14 2.09715 0.00044 0.00081 -0.00134 -0.00055 2.09660 A15 2.10841 -0.00047 -0.00081 0.00160 0.00077 2.10918 A16 2.10764 -0.00040 -0.00044 0.00085 0.00037 2.10801 A17 2.08242 0.00077 0.00113 -0.00212 -0.00096 2.08146 A18 2.09312 -0.00037 -0.00069 0.00127 0.00059 2.09371 A19 1.96078 0.00189 0.00141 -0.00876 -0.00764 1.95314 A20 1.89940 0.00025 0.00487 -0.00271 0.00282 1.90222 A21 1.96727 -0.00084 -0.00156 0.00610 0.00442 1.97169 A22 1.91301 -0.00120 -0.00162 -0.00058 -0.00231 1.91070 A23 1.82877 -0.00031 -0.00302 0.00016 -0.00274 1.82603 A24 1.89256 0.00011 -0.00058 0.00631 0.00545 1.89801 A25 1.89859 -0.00025 0.00554 -0.01075 -0.00461 1.89398 A26 1.97842 -0.00031 -0.00166 0.00644 0.00457 1.98298 A27 1.96267 0.00056 -0.00025 -0.00296 -0.00333 1.95933 A28 1.89029 0.00050 0.00033 0.00063 0.00080 1.89109 A29 1.91009 -0.00038 -0.00152 -0.00084 -0.00257 1.90751 A30 1.82118 -0.00011 -0.00291 0.00819 0.00538 1.82656 A31 1.49396 0.00081 0.00297 -0.01186 -0.00864 1.48533 A32 1.53656 -0.00500 -0.00360 0.00470 -0.00017 1.53640 A33 3.00658 -0.00202 0.00247 -0.01549 -0.01274 2.99385 A34 2.99669 -0.00545 0.00367 -0.01525 -0.01101 2.98568 A35 1.51585 -0.00273 -0.00108 0.00118 0.00059 1.51644 A36 1.73895 0.00703 0.00128 0.00831 0.01005 1.74900 D1 0.00154 -0.00008 -0.00048 -0.00099 -0.00148 0.00006 D2 -3.13613 -0.00004 -0.00040 -0.00285 -0.00326 -3.13939 D3 -3.14061 -0.00008 -0.00043 -0.00029 -0.00073 -3.14133 D4 0.00491 -0.00003 -0.00036 -0.00214 -0.00250 0.00240 D5 -0.00114 0.00002 -0.00028 0.00470 0.00441 0.00327 D6 3.13896 0.00004 0.00000 0.00389 0.00389 -3.14033 D7 3.14101 0.00001 -0.00032 0.00399 0.00366 -3.13852 D8 -0.00207 0.00004 -0.00005 0.00318 0.00314 0.00106 D9 -0.00052 0.00003 0.00092 -0.00592 -0.00498 -0.00550 D10 3.13861 0.00005 0.00085 -0.01544 -0.01460 3.12401 D11 3.13717 -0.00002 0.00085 -0.00407 -0.00321 3.13397 D12 -0.00688 0.00000 0.00078 -0.01359 -0.01283 -0.01971 D13 -0.00093 0.00010 -0.00062 0.00923 0.00859 0.00766 D14 3.13611 -0.00014 -0.00149 0.01143 0.00989 -3.13718 D15 -3.14037 0.00007 -0.00056 0.01758 0.01703 -3.12334 D16 -0.00332 -0.00017 -0.00143 0.01977 0.01833 0.01501 D17 -0.61812 0.00011 -0.01341 0.01902 0.00563 -0.61249 D18 -2.73984 0.00022 -0.01576 0.02735 0.01156 -2.72828 D19 1.44322 0.00045 -0.01737 0.01735 -0.00015 1.44307 D20 2.52118 0.00013 -0.01348 0.01017 -0.00332 2.51787 D21 0.39947 0.00024 -0.01583 0.01849 0.00261 0.40208 D22 -1.70066 0.00047 -0.01744 0.00850 -0.00910 -1.70976 D23 0.00134 -0.00017 -0.00014 -0.00543 -0.00557 -0.00423 D24 -3.13814 -0.00010 -0.00007 -0.00497 -0.00505 3.14000 D25 -3.13498 0.00011 0.00085 -0.00794 -0.00706 3.14114 D26 0.00872 0.00017 0.00092 -0.00748 -0.00653 0.00219 D27 -0.39267 0.00022 0.01767 -0.04572 -0.02802 -0.42069 D28 -2.49655 -0.00003 0.01442 -0.04315 -0.02876 -2.52531 D29 1.72602 -0.00006 0.01947 -0.05614 -0.03655 1.68947 D30 2.74397 -0.00003 0.01675 -0.04336 -0.02662 2.71735 D31 0.64009 -0.00028 0.01350 -0.04079 -0.02736 0.61273 D32 -1.42052 -0.00032 0.01854 -0.05378 -0.03515 -1.45567 D33 -0.00033 0.00011 0.00059 -0.00141 -0.00081 -0.00114 D34 -3.14042 0.00008 0.00031 -0.00059 -0.00028 -3.14071 D35 3.13914 0.00005 0.00052 -0.00188 -0.00134 3.13780 D36 -0.00095 0.00002 0.00024 -0.00107 -0.00082 -0.00177 D37 -0.50646 -0.00045 0.02109 -0.03566 -0.01440 -0.52086 D38 2.72826 0.00302 0.01314 -0.02041 -0.00773 2.72053 D39 -0.28664 0.00131 -0.02032 0.11609 0.09566 -0.19098 D40 -2.65705 -0.00219 0.01718 -0.02266 -0.00529 -2.66234 D41 0.57768 0.00128 0.00923 -0.00741 0.00137 0.57905 D42 -2.43723 -0.00043 -0.02424 0.12908 0.10477 -2.33246 D43 1.63921 -0.00126 0.02186 -0.02593 -0.00376 1.63545 D44 -1.40925 0.00222 0.01390 -0.01068 0.00291 -1.40634 D45 1.85903 0.00051 -0.01956 0.12581 0.10630 1.96533 D46 0.50503 0.00020 -0.02182 0.04490 0.02289 0.52792 D47 1.20432 -0.00002 -0.07489 0.09442 0.01970 1.22402 D48 -2.60716 0.00088 -0.02734 0.06823 0.04127 -2.56590 D49 2.66243 -0.00002 -0.02013 0.04649 0.02612 2.68855 D50 -2.92146 -0.00025 -0.07320 0.09601 0.02293 -2.89853 D51 -0.44976 0.00065 -0.02565 0.06982 0.04450 -0.40526 D52 -1.64550 -0.00009 -0.02413 0.05603 0.03156 -1.61394 D53 -0.94621 -0.00031 -0.07720 0.10555 0.02837 -0.91784 D54 1.52549 0.00059 -0.02965 0.07935 0.04993 1.57542 Item Value Threshold Converged? Maximum Force 0.007032 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.084044 0.001800 NO RMS Displacement 0.017541 0.001200 NO Predicted change in Energy=-1.585022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.409726 0.553011 -0.184292 2 6 0 -2.472553 1.532030 0.157457 3 6 0 -1.215462 1.126626 0.607081 4 6 0 -0.890532 -0.241155 0.723900 5 6 0 -1.832703 -1.213726 0.377665 6 6 0 -3.090471 -0.808017 -0.076457 7 1 0 -0.065086 2.926683 0.365394 8 1 0 -4.397556 0.844884 -0.538006 9 1 0 -2.713566 2.588932 0.078380 10 6 0 -0.099748 2.015372 0.990229 11 6 0 0.481893 -0.458355 1.221050 12 1 0 -1.584863 -2.270211 0.465151 13 1 0 -3.837081 -1.553631 -0.349817 14 16 0 1.517817 1.075331 0.817205 15 1 0 0.978727 -1.340225 0.778125 16 1 0 0.508409 -0.639539 2.305677 17 1 0 -0.182897 2.387916 2.019183 18 8 0 2.195768 2.371367 0.663126 19 8 0 2.655190 0.166862 0.657823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397699 0.000000 3 C 2.402103 1.395275 0.000000 4 C 2.793180 2.442915 1.410692 0.000000 5 C 2.433959 2.827910 2.431228 1.397663 0.000000 6 C 1.402123 2.431534 2.779519 2.408659 1.397429 7 H 4.138006 2.790016 2.149879 3.293187 4.501956 8 H 1.089087 2.159044 3.393571 3.882152 3.413912 9 H 2.167628 1.086915 2.159208 3.427761 3.914806 10 C 3.804466 2.560729 1.476987 2.405865 3.715568 11 C 4.259407 3.717743 2.402111 1.475765 2.576672 12 H 3.423811 3.916593 3.419810 2.160119 1.088686 13 H 2.155915 3.411827 3.869408 3.399649 2.159235 14 S 5.055343 4.070245 2.741824 2.746267 4.081539 15 H 4.875358 4.532815 3.305916 2.169107 2.842624 16 H 4.793110 4.268102 2.996047 2.148898 3.086702 17 H 4.316782 3.072636 2.156635 3.015049 4.288155 18 O 5.953663 4.770054 3.631668 4.044034 5.400275 19 O 6.135265 5.329897 3.988191 3.569732 4.703796 6 7 8 9 10 6 C 0.000000 7 H 4.826611 0.000000 8 H 2.157216 4.890839 0.000000 9 H 3.421300 2.685312 2.501491 0.000000 10 C 4.248973 1.105489 4.709214 2.827099 0.000000 11 C 3.816749 3.534093 5.348058 4.560988 2.551649 12 H 2.167534 5.415475 4.315249 5.003482 4.565906 13 H 1.089996 5.900227 2.470308 4.313521 5.338648 14 S 5.057860 2.477341 6.073000 4.554278 1.878864 15 H 4.191889 4.412074 5.950741 5.436998 3.531024 16 H 4.319131 4.100187 5.861616 5.075924 3.024700 17 H 4.802050 1.743320 5.165609 3.195530 1.097474 18 O 6.212874 2.347016 6.873485 4.948821 2.345874 19 O 5.873856 3.886133 7.185467 5.918253 3.334242 11 12 13 14 15 11 C 0.000000 12 H 2.850558 0.000000 13 H 4.724488 2.500029 0.000000 14 S 1.894313 4.576376 6.078512 0.000000 15 H 1.104862 2.744963 4.950738 2.475289 0.000000 16 H 1.099976 3.229306 5.174022 2.485001 1.745158 17 H 3.029889 5.106728 5.873757 2.461719 4.097394 18 O 3.354993 5.989709 7.268214 1.470737 3.907727 19 O 2.330524 4.894333 6.791540 1.464356 2.257501 16 17 18 19 16 H 0.000000 17 H 3.118568 0.000000 18 O 3.822396 2.738104 0.000000 19 O 2.823893 3.852418 2.251875 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 3.149138 -0.710016 -0.255205 2 6 0 1.963387 -1.418146 -0.040471 3 6 0 0.788271 -0.701385 0.187886 4 6 0 0.788749 0.709134 0.210015 5 6 0 1.978412 1.409540 -0.008146 6 6 0 3.154778 0.692021 -0.240821 7 1 0 -0.712332 -2.195587 -0.182968 8 1 0 4.079043 -1.247381 -0.435834 9 1 0 1.951689 -2.504970 -0.048158 10 6 0 -0.553137 -1.277512 0.411928 11 6 0 -0.549428 1.273423 0.472202 12 1 0 1.982203 2.498118 0.006746 13 1 0 4.091313 1.222780 -0.411960 14 16 0 -1.851806 0.000001 -0.048020 15 1 0 -0.747002 2.214934 -0.071161 16 1 0 -0.693706 1.528469 1.532429 17 1 0 -0.717332 -1.588956 1.451395 18 8 0 -2.791084 -1.109535 -0.271080 19 8 0 -2.699668 1.135813 -0.415982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5590991 0.6616887 0.5438700 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 338.3143668687 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000594 0.000109 0.000436 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.113109644689E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0003 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 -0.000966373 -0.002981155 -0.000349842 2 6 0.001383525 -0.000440551 -0.000192918 3 6 0.002747411 0.002319480 0.002806741 4 6 0.000206578 -0.000237250 0.001165277 5 6 0.004211729 -0.000209929 0.000963275 6 6 -0.002597614 0.002010620 -0.000826919 7 1 0.001603760 0.001458141 0.000789295 8 1 0.000113844 0.000386441 0.000114332 9 1 -0.000530485 0.000177845 -0.000207498 10 6 0.002347132 -0.004074159 -0.009070096 11 6 0.000240557 0.005567292 -0.000127030 12 1 -0.000566039 0.000285740 -0.000168122 13 1 0.000639872 -0.000215019 0.000261813 14 16 -0.000091101 0.000364032 0.003285972 15 1 -0.000015538 -0.000668841 -0.000034677 16 1 0.000403386 0.000147238 -0.000151250 17 1 0.000258357 0.000238647 0.001308747 18 8 -0.006636399 -0.002310828 0.004661385 19 8 -0.002752602 -0.001817745 -0.004228483 ------------------------------------------------------------------- Cartesian Forces: Max 0.009070096 RMS 0.002369726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006266577 RMS 0.001603065 Search for a local minimum. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 DE= -2.51D-04 DEPred=-1.59D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.7538D+00 6.7207D-01 Trust test= 1.58D+00 RLast= 2.24D-01 DXMaxT set to 1.04D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00104 0.00406 0.01479 0.01674 Eigenvalues --- 0.01730 0.01838 0.02065 0.02125 0.02149 Eigenvalues --- 0.02218 0.02400 0.03753 0.05193 0.05548 Eigenvalues --- 0.06301 0.07761 0.08507 0.09260 0.10213 Eigenvalues --- 0.12857 0.15992 0.16015 0.16079 0.16159 Eigenvalues --- 0.17291 0.22007 0.22200 0.22646 0.24910 Eigenvalues --- 0.25930 0.28643 0.33537 0.34788 0.34861 Eigenvalues --- 0.34898 0.35090 0.35147 0.35387 0.36039 Eigenvalues --- 0.37162 0.38034 0.41112 0.44225 0.48217 Eigenvalues --- 0.51845 0.53260 0.58746 0.62036 0.96612 Eigenvalues --- 1.90274 RFO step: Lambda=-6.09545312D-04 EMin= 7.85492125D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06923692 RMS(Int)= 0.04712825 Iteration 2 RMS(Cart)= 0.01103519 RMS(Int)= 0.01230101 Iteration 3 RMS(Cart)= 0.00320981 RMS(Int)= 0.00420788 Iteration 4 RMS(Cart)= 0.00030242 RMS(Int)= 0.00420079 Iteration 5 RMS(Cart)= 0.00000379 RMS(Int)= 0.00420079 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00420079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64127 0.00183 -0.00117 -0.00193 -0.00311 2.63816 R2 2.64963 -0.00165 0.00106 0.00232 0.00350 2.65313 R3 2.05808 -0.00004 0.00031 0.00012 0.00042 2.05850 R4 2.63669 0.00043 0.00010 -0.00071 -0.00075 2.63594 R5 2.05397 0.00031 0.00015 -0.00008 0.00008 2.05405 R6 2.66582 -0.00027 -0.00331 0.00176 0.00318 2.66901 R7 2.79110 -0.00224 -0.00077 -0.00009 -0.00005 2.79105 R8 2.64120 -0.00189 0.00046 0.00093 0.00140 2.64260 R9 2.78879 -0.00354 -0.00052 0.00304 0.00565 2.79444 R10 2.64076 0.00141 -0.00058 -0.00084 -0.00127 2.63948 R11 2.05732 -0.00042 -0.00031 -0.00004 -0.00035 2.05697 R12 2.05979 -0.00036 0.00010 0.00009 0.00019 2.05998 R13 2.08907 0.00081 0.00397 -0.00071 0.00326 2.09233 R14 3.55054 -0.00572 -0.00413 0.01614 0.00968 3.56022 R15 2.07392 0.00129 -0.00140 -0.00240 -0.00380 2.07012 R16 3.57973 -0.00613 0.02863 0.02442 0.04874 3.62847 R17 2.08789 0.00054 -0.00545 -0.00212 -0.00757 2.08032 R18 2.07865 -0.00016 -0.00012 -0.00181 -0.00192 2.07673 R19 2.77929 -0.00558 0.00762 -0.00095 0.00667 2.78596 R20 2.76723 -0.00055 -0.01337 -0.00560 -0.01897 2.74827 A1 2.10417 -0.00007 -0.00037 0.00015 0.00004 2.10422 A2 2.09424 -0.00039 0.00172 0.00117 0.00275 2.09699 A3 2.08477 0.00046 -0.00134 -0.00132 -0.00280 2.08198 A4 2.07074 0.00042 -0.00173 -0.00071 -0.00246 2.06829 A5 2.11139 -0.00073 0.00198 0.00173 0.00371 2.11509 A6 2.10105 0.00032 -0.00024 -0.00101 -0.00126 2.09980 A7 2.11288 -0.00144 0.00304 0.00161 0.00450 2.11738 A8 2.20105 0.00243 0.00043 0.00092 0.00138 2.20242 A9 1.96920 -0.00098 -0.00358 -0.00257 -0.00631 1.96289 A10 2.09313 0.00145 -0.00128 -0.00135 -0.00385 2.08928 A11 1.96579 0.00021 -0.00615 -0.00210 -0.00566 1.96013 A12 2.22426 -0.00165 0.00744 0.00345 0.00952 2.23378 A13 2.07740 0.00001 -0.00044 -0.00030 -0.00040 2.07701 A14 2.09660 0.00051 -0.00111 -0.00125 -0.00253 2.09407 A15 2.10918 -0.00052 0.00155 0.00156 0.00293 2.11211 A16 2.10801 -0.00036 0.00074 0.00054 0.00173 2.10974 A17 2.08146 0.00083 -0.00193 -0.00156 -0.00371 2.07775 A18 2.09371 -0.00047 0.00119 0.00101 0.00196 2.09568 A19 1.95314 0.00223 -0.01527 -0.00366 -0.01574 1.93740 A20 1.90222 -0.00031 0.00565 -0.01105 -0.01223 1.89000 A21 1.97169 -0.00067 0.00885 0.00919 0.01863 1.99032 A22 1.91070 -0.00097 -0.00461 -0.00071 -0.00245 1.90826 A23 1.82603 -0.00032 -0.00549 0.00200 -0.00428 1.82175 A24 1.89801 -0.00002 0.01090 0.00490 0.01663 1.91464 A25 1.89398 -0.00029 -0.00921 -0.01729 -0.03631 1.85767 A26 1.98298 -0.00038 0.00913 0.00232 0.01190 1.99488 A27 1.95933 0.00064 -0.00666 0.00159 -0.00023 1.95910 A28 1.89109 0.00053 0.00161 -0.00089 0.00673 1.89781 A29 1.90751 -0.00037 -0.00515 0.00830 0.00280 1.91032 A30 1.82656 -0.00013 0.01076 0.00720 0.01653 1.84309 A31 1.48533 0.00133 -0.01727 -0.01383 -0.02351 1.46182 A32 1.53640 -0.00515 -0.00033 0.01037 0.00838 1.54477 A33 2.99385 -0.00111 -0.02547 -0.02788 -0.05692 2.93692 A34 2.98568 -0.00499 -0.02202 -0.02451 -0.04734 2.93834 A35 1.51644 -0.00229 0.00117 -0.00007 0.02126 1.53770 A36 1.74900 0.00627 0.02011 0.00897 0.00939 1.75839 D1 0.00006 -0.00010 -0.00297 0.00081 -0.00262 -0.00256 D2 -3.13939 0.00000 -0.00652 -0.00127 -0.00842 3.13537 D3 -3.14133 -0.00010 -0.00145 -0.00102 -0.00250 3.13935 D4 0.00240 0.00000 -0.00501 -0.00310 -0.00830 -0.00590 D5 0.00327 -0.00001 0.00882 0.00433 0.01333 0.01660 D6 -3.14033 0.00003 0.00778 0.00090 0.00913 -3.13120 D7 -3.13852 -0.00001 0.00732 0.00615 0.01321 -3.12531 D8 0.00106 0.00003 0.00627 0.00271 0.00901 0.01008 D9 -0.00550 0.00009 -0.00995 -0.00684 -0.01682 -0.02231 D10 3.12401 0.00014 -0.02921 -0.01074 -0.04105 3.08296 D11 3.13397 -0.00001 -0.00641 -0.00477 -0.01106 3.12291 D12 -0.01971 0.00004 -0.02567 -0.00867 -0.03529 -0.05500 D13 0.00766 0.00004 0.01719 0.00781 0.02573 0.03339 D14 -3.13718 -0.00024 0.01978 0.00902 0.02766 -3.10952 D15 -3.12334 -0.00003 0.03406 0.01121 0.04685 -3.07649 D16 0.01501 -0.00030 0.03666 0.01242 0.04879 0.06379 D17 -0.61249 0.00003 0.01126 0.02892 0.03970 -0.57279 D18 -2.72828 0.00002 0.02312 0.03968 0.06060 -2.66768 D19 1.44307 0.00070 -0.00031 0.03518 0.03576 1.47883 D20 2.51787 0.00007 -0.00663 0.02532 0.01736 2.53523 D21 0.40208 0.00006 0.00523 0.03608 0.03826 0.44034 D22 -1.70976 0.00074 -0.01820 0.03158 0.01343 -1.69634 D23 -0.00423 -0.00016 -0.01115 -0.00258 -0.01466 -0.01889 D24 3.14000 -0.00008 -0.01009 -0.00466 -0.01553 3.12447 D25 3.14114 0.00016 -0.01412 -0.00397 -0.01689 3.12425 D26 0.00219 0.00023 -0.01307 -0.00605 -0.01776 -0.01558 D27 -0.42069 0.00036 -0.05603 -0.05297 -0.10377 -0.52446 D28 -2.52531 0.00013 -0.05751 -0.04114 -0.09429 -2.61960 D29 1.68947 0.00011 -0.07310 -0.05327 -0.12433 1.56514 D30 2.71735 0.00006 -0.05323 -0.05167 -0.10167 2.61569 D31 0.61273 -0.00016 -0.05471 -0.03983 -0.09220 0.52054 D32 -1.45567 -0.00018 -0.07030 -0.05197 -0.12224 -1.57791 D33 -0.00114 0.00014 -0.00162 -0.00339 -0.00443 -0.00556 D34 -3.14071 0.00009 -0.00057 0.00007 -0.00018 -3.14089 D35 3.13780 0.00007 -0.00269 -0.00129 -0.00356 3.13424 D36 -0.00177 0.00002 -0.00163 0.00217 0.00069 -0.00108 D37 -0.52086 -0.00034 -0.02880 -0.05346 -0.07975 -0.60061 D38 2.72053 0.00287 -0.01547 -0.01923 -0.02736 2.69317 D39 -0.19098 0.00156 0.19132 0.20907 0.39845 0.20748 D40 -2.66234 -0.00228 -0.01058 -0.04139 -0.05130 -2.71364 D41 0.57905 0.00093 0.00275 -0.00716 0.00109 0.58014 D42 -2.33246 -0.00038 0.20954 0.22114 0.42690 -1.90556 D43 1.63545 -0.00138 -0.00752 -0.04601 -0.05387 1.58158 D44 -1.40634 0.00183 0.00581 -0.01178 -0.00147 -1.40782 D45 1.96533 0.00052 0.21260 0.21652 0.42433 2.38967 D46 0.52792 0.00015 0.04578 0.05842 0.09943 0.62735 D47 1.22402 0.00030 0.03940 0.21409 0.25259 1.47661 D48 -2.56590 0.00078 0.08253 0.10403 0.19921 -2.36669 D49 2.68855 -0.00016 0.05224 0.04993 0.09567 2.78423 D50 -2.89853 -0.00002 0.04586 0.20560 0.24883 -2.64970 D51 -0.40526 0.00046 0.08899 0.09554 0.19545 -0.20981 D52 -1.61394 -0.00023 0.06312 0.06221 0.12031 -1.49363 D53 -0.91784 -0.00008 0.05674 0.21788 0.27347 -0.64437 D54 1.57542 0.00040 0.09987 0.10782 0.22009 1.79551 Item Value Threshold Converged? Maximum Force 0.006267 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.455800 0.001800 NO RMS Displacement 0.072823 0.001200 NO Predicted change in Energy=-5.731703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.392238 0.555312 -0.199897 2 6 0 -2.470875 1.531820 0.182835 3 6 0 -1.220132 1.122243 0.644970 4 6 0 -0.889995 -0.246669 0.754046 5 6 0 -1.815344 -1.216563 0.355832 6 6 0 -3.062043 -0.807098 -0.122713 7 1 0 -0.090566 2.924431 0.408569 8 1 0 -4.377590 0.845100 -0.562805 9 1 0 -2.713736 2.589538 0.121828 10 6 0 -0.099105 2.005244 1.025779 11 6 0 0.466610 -0.454750 1.304539 12 1 0 -1.559546 -2.272447 0.422990 13 1 0 -3.796802 -1.548399 -0.437218 14 16 0 1.511093 1.062923 0.763680 15 1 0 0.963798 -1.370683 0.949921 16 1 0 0.464308 -0.525375 2.401223 17 1 0 -0.149439 2.370655 2.057274 18 8 0 2.195618 2.357218 0.591399 19 8 0 2.581543 0.141655 0.416624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396052 0.000000 3 C 2.398594 1.394877 0.000000 4 C 2.795425 2.447139 1.412377 0.000000 5 C 2.436180 2.830771 2.430615 1.398406 0.000000 6 C 1.403976 2.431744 2.775667 2.408439 1.396755 7 H 4.109014 2.766983 2.140021 3.288513 4.486143 8 H 1.089310 2.159426 3.391912 3.884504 3.414594 9 H 2.168397 1.086954 2.158121 3.430715 3.917687 10 C 3.801225 2.561246 1.476959 2.402178 3.711381 11 C 4.263127 3.719341 2.401465 1.478755 2.586061 12 H 3.426802 3.919266 3.418830 2.159091 1.088501 13 H 2.155364 3.410323 3.865577 3.400461 2.159912 14 S 5.022828 4.051335 2.734447 2.735022 4.053095 15 H 4.899651 4.561790 3.328246 2.176769 2.846107 16 H 4.775631 4.215282 2.938776 2.150583 3.139773 17 H 4.348107 3.099392 2.167837 3.016158 4.305610 18 O 5.924284 4.756508 3.632545 4.040754 5.377287 19 O 6.019740 5.245393 3.932738 3.509448 4.602289 6 7 8 9 10 6 C 0.000000 7 H 4.799609 0.000000 8 H 2.157337 4.862690 0.000000 9 H 3.423194 2.659961 2.506032 0.000000 10 C 4.243502 1.107216 4.709030 2.827512 0.000000 11 C 3.822641 3.540067 5.351901 4.558628 2.539549 12 H 2.168533 5.400524 4.316511 5.006172 4.560141 13 H 1.090097 5.870073 2.466156 4.313710 5.333076 14 S 5.019586 2.481256 6.040165 4.537809 1.883986 15 H 4.204232 4.455643 5.977328 5.467480 3.540113 16 H 4.345661 4.022402 5.840174 4.999829 2.934845 17 H 4.830499 1.740218 5.202825 3.220168 1.095463 18 O 6.177851 2.362582 6.842934 4.937228 2.361848 19 O 5.748137 3.857988 7.062835 5.841148 3.321130 11 12 13 14 15 11 C 0.000000 12 H 2.861198 0.000000 13 H 4.733546 2.503900 0.000000 14 S 1.920105 4.546381 6.036133 0.000000 15 H 1.100855 2.730952 4.961758 2.501330 0.000000 16 H 1.098959 3.325906 5.221147 2.509979 1.752231 17 H 2.988149 5.120320 5.906329 2.478087 4.057478 18 O 3.377159 5.963507 7.226409 1.474265 3.942482 19 O 2.370029 4.793386 6.653466 1.454319 2.277866 16 17 18 19 16 H 0.000000 17 H 2.980264 0.000000 18 O 3.818670 2.765549 0.000000 19 O 2.977625 3.888243 2.255705 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 3.118602 -0.715757 -0.304945 2 6 0 1.944277 -1.423923 -0.043369 3 6 0 0.779962 -0.705260 0.227883 4 6 0 0.781046 0.706572 0.267079 5 6 0 1.959690 1.406599 -0.009140 6 6 0 3.122373 0.688193 -0.297213 7 1 0 -0.711207 -2.195428 -0.140227 8 1 0 4.043704 -1.249979 -0.517996 9 1 0 1.928540 -2.510726 -0.052382 10 6 0 -0.563127 -1.275203 0.457421 11 6 0 -0.545933 1.259476 0.613693 12 1 0 1.961721 2.495017 0.004129 13 1 0 4.051017 1.216164 -0.514419 14 16 0 -1.844900 0.009758 -0.047890 15 1 0 -0.752594 2.248706 0.177119 16 1 0 -0.675249 1.382137 1.698101 17 1 0 -0.743525 -1.590139 1.491012 18 8 0 -2.793793 -1.090803 -0.296536 19 8 0 -2.601876 1.141297 -0.559409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4865057 0.6700300 0.5542498 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 338.5199808183 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002839 0.000694 0.002169 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.100184021839E-01 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 1.0003 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 -0.001614327 -0.004739338 -0.000498916 2 6 0.001887673 -0.000049801 -0.000614927 3 6 0.004636544 0.000844219 0.003731677 4 6 0.001452486 0.000342908 0.002339723 5 6 0.005141190 0.000027770 0.001639879 6 6 -0.003222391 0.002933347 -0.000680520 7 1 0.002263278 0.001640439 0.001378227 8 1 0.000295193 0.000488577 0.000055069 9 1 -0.000736015 0.000117635 -0.000249263 10 6 0.002439201 -0.001620154 -0.014320721 11 6 0.004313093 0.009486974 0.000739941 12 1 -0.000799690 0.000099726 -0.000109175 13 1 0.000826210 -0.000347812 0.000307694 14 16 -0.008339501 0.004313652 0.001725321 15 1 0.000395521 -0.000446155 -0.000820845 16 1 0.000085554 -0.000107238 -0.000749180 17 1 0.000822772 -0.001188445 0.001533413 18 8 -0.007185631 -0.005335378 0.010965906 19 8 -0.002661158 -0.006460927 -0.006373304 ------------------------------------------------------------------- Cartesian Forces: Max 0.014320721 RMS 0.003847253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012290419 RMS 0.002803831 Search for a local minimum. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 DE= -1.29D-03 DEPred=-5.73D-04 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-01 DXNew= 1.7538D+00 2.9929D+00 Trust test= 2.26D+00 RLast= 9.98D-01 DXMaxT set to 1.75D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01260 0.00052 0.00213 0.00951 0.01648 Eigenvalues --- 0.01690 0.01841 0.02068 0.02088 0.02140 Eigenvalues --- 0.02216 0.02376 0.03627 0.04810 0.05171 Eigenvalues --- 0.05570 0.06535 0.07092 0.08284 0.09545 Eigenvalues --- 0.10883 0.14334 0.15873 0.16008 0.16038 Eigenvalues --- 0.16116 0.20468 0.22028 0.22597 0.23735 Eigenvalues --- 0.24667 0.26370 0.31924 0.34735 0.34815 Eigenvalues --- 0.34865 0.35060 0.35115 0.35272 0.35656 Eigenvalues --- 0.36438 0.37921 0.40796 0.43909 0.47839 Eigenvalues --- 0.51808 0.53269 0.58478 0.61131 0.95150 Eigenvalues --- 1.42158 RFO step: Lambda=-1.71464921D-02 EMin=-1.25959695D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09389818 RMS(Int)= 0.04839184 Iteration 2 RMS(Cart)= 0.02785639 RMS(Int)= 0.01046526 Iteration 3 RMS(Cart)= 0.00267001 RMS(Int)= 0.00911849 Iteration 4 RMS(Cart)= 0.00015753 RMS(Int)= 0.00911760 Iteration 5 RMS(Cart)= 0.00000237 RMS(Int)= 0.00911760 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00911760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63816 0.00287 0.00000 0.00367 0.00326 2.64141 R2 2.65313 -0.00267 0.00000 -0.01217 -0.01260 2.64054 R3 2.05850 -0.00016 0.00000 0.00002 0.00002 2.05852 R4 2.63594 0.00099 0.00000 -0.00496 -0.00492 2.63102 R5 2.05405 0.00029 0.00000 0.00476 0.00476 2.05881 R6 2.66901 -0.00128 0.00000 -0.03461 -0.02257 2.64644 R7 2.79105 -0.00274 0.00000 -0.02957 -0.02684 2.76421 R8 2.64260 -0.00242 0.00000 -0.00220 -0.00182 2.64079 R9 2.79444 -0.00612 0.00000 0.00783 0.01421 2.80865 R10 2.63948 0.00140 0.00000 0.00588 0.00586 2.64534 R11 2.05697 -0.00029 0.00000 0.00067 0.00067 2.05763 R12 2.05998 -0.00041 0.00000 -0.00378 -0.00378 2.05621 R13 2.09233 0.00061 0.00000 -0.03269 -0.03269 2.05965 R14 3.56022 -0.00776 0.00000 0.17494 0.16831 3.72853 R15 2.07012 0.00101 0.00000 0.01124 0.01124 2.08137 R16 3.62847 -0.01229 0.00000 0.01253 0.00387 3.63234 R17 2.08032 0.00081 0.00000 -0.00420 -0.00420 2.07611 R18 2.07673 -0.00074 0.00000 -0.00400 -0.00400 2.07273 R19 2.78596 -0.00930 0.00000 -0.02291 -0.02291 2.76304 R20 2.74827 0.00365 0.00000 0.05075 0.05075 2.79901 A1 2.10422 -0.00015 0.00000 -0.00399 -0.00355 2.10067 A2 2.09699 -0.00049 0.00000 -0.00116 -0.00140 2.09559 A3 2.08198 0.00064 0.00000 0.00515 0.00490 2.08688 A4 2.06829 0.00041 0.00000 0.00874 0.00968 2.07797 A5 2.11509 -0.00095 0.00000 -0.00515 -0.00567 2.10942 A6 2.09980 0.00054 0.00000 -0.00353 -0.00410 2.09570 A7 2.11738 -0.00194 0.00000 -0.00514 -0.00631 2.11107 A8 2.20242 0.00362 0.00000 0.02378 0.01982 2.22224 A9 1.96289 -0.00167 0.00000 -0.01861 -0.01359 1.94930 A10 2.08928 0.00196 0.00000 0.00597 0.00266 2.09193 A11 1.96013 0.00105 0.00000 0.03751 0.04446 2.00459 A12 2.23378 -0.00301 0.00000 -0.04356 -0.04899 2.18479 A13 2.07701 0.00020 0.00000 0.00372 0.00533 2.08234 A14 2.09407 0.00066 0.00000 0.00409 0.00323 2.09730 A15 2.11211 -0.00086 0.00000 -0.00783 -0.00868 2.10343 A16 2.10974 -0.00048 0.00000 -0.00885 -0.00807 2.10167 A17 2.07775 0.00112 0.00000 0.01105 0.01054 2.08829 A18 2.09568 -0.00064 0.00000 -0.00208 -0.00258 2.09310 A19 1.93740 0.00400 0.00000 0.07441 0.07876 2.01616 A20 1.89000 -0.00126 0.00000 0.03743 0.02119 1.91119 A21 1.99032 -0.00125 0.00000 -0.05831 -0.05287 1.93745 A22 1.90826 -0.00075 0.00000 -0.02976 -0.02356 1.88470 A23 1.82175 -0.00019 0.00000 -0.00059 -0.00240 1.81935 A24 1.91464 -0.00050 0.00000 -0.02576 -0.02515 1.88949 A25 1.85767 -0.00006 0.00000 0.05474 0.03746 1.89513 A26 1.99488 -0.00116 0.00000 -0.05770 -0.05720 1.93768 A27 1.95910 0.00120 0.00000 0.01897 0.02558 1.98468 A28 1.89781 0.00051 0.00000 -0.06265 -0.05036 1.84745 A29 1.91032 -0.00061 0.00000 0.03465 0.03072 1.94104 A30 1.84309 0.00011 0.00000 0.01139 0.01001 1.85310 A31 1.46182 0.00264 0.00000 -0.04633 -0.02389 1.43793 A32 1.54477 -0.00716 0.00000 0.05923 0.08503 1.62981 A33 2.93692 -0.00487 0.00000 -0.34171 -0.33314 2.60379 A34 2.93834 -0.00728 0.00000 -0.08985 -0.09346 2.84488 A35 1.53770 -0.00561 0.00000 -0.16008 -0.12711 1.41059 A36 1.75839 0.01131 0.00000 0.19864 0.15500 1.91339 D1 -0.00256 -0.00018 0.00000 -0.01715 -0.01820 -0.02075 D2 3.13537 0.00008 0.00000 0.00216 0.00014 3.13552 D3 3.13935 -0.00013 0.00000 -0.00837 -0.00822 3.13113 D4 -0.00590 0.00013 0.00000 0.01095 0.01012 0.00422 D5 0.01660 -0.00010 0.00000 -0.01396 -0.01324 0.00336 D6 -3.13120 0.00009 0.00000 0.00829 0.00933 -3.12187 D7 -3.12531 -0.00015 0.00000 -0.02267 -0.02317 3.13471 D8 0.01008 0.00003 0.00000 -0.00042 -0.00060 0.00948 D9 -0.02231 0.00024 0.00000 0.02977 0.02956 0.00725 D10 3.08296 0.00045 0.00000 0.03064 0.02607 3.10904 D11 3.12291 -0.00001 0.00000 0.01063 0.01138 3.13428 D12 -0.05500 0.00019 0.00000 0.01150 0.00789 -0.04712 D13 0.03339 0.00002 0.00000 -0.01162 -0.00965 0.02374 D14 -3.10952 -0.00070 0.00000 -0.06712 -0.07076 3.10290 D15 -3.07649 -0.00026 0.00000 -0.01317 -0.00730 -3.08379 D16 0.06379 -0.00098 0.00000 -0.06867 -0.06842 -0.00463 D17 -0.57279 -0.00001 0.00000 0.03395 0.03353 -0.53925 D18 -2.66768 -0.00070 0.00000 0.00186 -0.00338 -2.67106 D19 1.47883 0.00172 0.00000 0.04671 0.04803 1.52686 D20 2.53523 0.00016 0.00000 0.03490 0.03037 2.56561 D21 0.44034 -0.00053 0.00000 0.00282 -0.00654 0.43380 D22 -1.69634 0.00189 0.00000 0.04767 0.04487 -1.65147 D23 -0.01889 -0.00034 0.00000 -0.01961 -0.02197 -0.04086 D24 3.12447 -0.00018 0.00000 -0.00614 -0.00746 3.11701 D25 3.12425 0.00050 0.00000 0.04546 0.04580 -3.11313 D26 -0.01558 0.00066 0.00000 0.05893 0.06031 0.04474 D27 -0.52446 0.00122 0.00000 0.07558 0.08828 -0.43617 D28 -2.61960 0.00133 0.00000 0.15082 0.15937 -2.46024 D29 1.56514 0.00112 0.00000 0.16384 0.16947 1.73461 D30 2.61569 0.00043 0.00000 0.01447 0.02349 2.63917 D31 0.52054 0.00054 0.00000 0.08972 0.09457 0.61511 D32 -1.57791 0.00033 0.00000 0.10273 0.10468 -1.47323 D33 -0.00556 0.00034 0.00000 0.03210 0.03315 0.02758 D34 -3.14089 0.00014 0.00000 0.00958 0.01047 -3.13041 D35 3.13424 0.00017 0.00000 0.01849 0.01860 -3.13034 D36 -0.00108 -0.00002 0.00000 -0.00403 -0.00408 -0.00516 D37 -0.60061 0.00019 0.00000 0.04472 0.05127 -0.54934 D38 2.69317 0.00591 0.00000 0.17690 0.18786 2.88103 D39 0.20748 0.00283 0.00000 0.26066 0.24559 0.45307 D40 -2.71364 -0.00346 0.00000 -0.05082 -0.04434 -2.75798 D41 0.58014 0.00225 0.00000 0.08137 0.09225 0.67239 D42 -1.90556 -0.00082 0.00000 0.16513 0.14998 -1.75557 D43 1.58158 -0.00255 0.00000 -0.01986 -0.01639 1.56519 D44 -1.40782 0.00317 0.00000 0.11232 0.12020 -1.28762 D45 2.38967 0.00010 0.00000 0.19609 0.17794 2.56760 D46 0.62735 -0.00046 0.00000 -0.09041 -0.09589 0.53146 D47 1.47661 0.00151 0.00000 0.39541 0.38982 1.86644 D48 -2.36669 0.00343 0.00000 0.18573 0.20916 -2.15753 D49 2.78423 -0.00160 0.00000 -0.16319 -0.17119 2.61304 D50 -2.64970 0.00037 0.00000 0.32263 0.31453 -2.33517 D51 -0.20981 0.00229 0.00000 0.11295 0.13386 -0.07595 D52 -1.49363 -0.00152 0.00000 -0.16527 -0.17136 -1.66499 D53 -0.64437 0.00045 0.00000 0.32055 0.31436 -0.33001 D54 1.79551 0.00237 0.00000 0.11087 0.13369 1.92921 Item Value Threshold Converged? Maximum Force 0.012290 0.000450 NO RMS Force 0.002804 0.000300 NO Maximum Displacement 0.564805 0.001800 NO RMS Displacement 0.109127 0.001200 NO Predicted change in Energy=-1.917114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.397196 0.526287 -0.219539 2 6 0 -2.482300 1.527018 0.119992 3 6 0 -1.238463 1.162042 0.628020 4 6 0 -0.894786 -0.185559 0.792553 5 6 0 -1.797154 -1.184503 0.417464 6 6 0 -3.056562 -0.821011 -0.073816 7 1 0 -0.066418 2.975713 0.432866 8 1 0 -4.378705 0.793494 -0.609237 9 1 0 -2.737240 2.579912 0.004341 10 6 0 -0.138613 2.050146 1.003862 11 6 0 0.483529 -0.421770 1.296002 12 1 0 -1.526172 -2.233919 0.521845 13 1 0 -3.770836 -1.590716 -0.358995 14 16 0 1.574995 1.088665 0.824876 15 1 0 0.940993 -1.288873 0.800172 16 1 0 0.531018 -0.625298 2.372751 17 1 0 -0.239748 2.383562 2.048714 18 8 0 2.369015 2.314676 0.890281 19 8 0 2.370204 0.014289 0.186723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397777 0.000000 3 C 2.404718 1.392275 0.000000 4 C 2.791615 2.430115 1.400433 0.000000 5 C 2.427490 2.812518 2.421309 1.397443 0.000000 6 C 1.397311 2.424990 2.780388 2.414057 1.399854 7 H 4.185619 2.834271 2.168220 3.287736 4.505893 8 H 1.089323 2.160135 3.395254 3.880883 3.410424 9 H 2.168650 1.089475 2.155379 3.415222 3.901954 10 C 3.799635 2.558859 1.462757 2.369563 3.682061 11 C 4.272669 3.738571 2.433088 1.486273 2.560293 12 H 3.416009 3.901322 3.409780 2.160489 1.088853 13 H 2.154241 3.407348 3.868434 3.401793 2.159472 14 S 5.111728 4.141336 2.821292 2.779300 4.087134 15 H 4.811913 4.484510 3.284304 2.141832 2.766732 16 H 4.845305 4.334452 3.061003 2.173318 3.091317 17 H 4.308587 3.079396 2.123186 2.933837 4.221087 18 O 6.138341 4.974838 3.796215 4.112557 5.461206 19 O 5.804317 5.083267 3.812422 3.326729 4.342489 6 7 8 9 10 6 C 0.000000 7 H 4.859301 0.000000 8 H 2.154383 4.944075 0.000000 9 H 3.416775 2.733785 2.502434 0.000000 10 C 4.233127 1.089918 4.707404 2.834177 0.000000 11 C 3.816810 3.548286 5.361727 4.588227 2.565692 12 H 2.166383 5.411013 4.310629 4.990738 4.528894 13 H 1.088099 5.933130 2.473173 4.312131 5.320367 14 S 5.089777 2.531573 6.131097 4.635997 1.973052 15 H 4.118641 4.397327 5.884036 5.397244 3.515123 16 H 4.346806 4.133687 5.916976 5.154051 3.079004 17 H 4.765382 1.729638 5.169525 3.233493 1.101413 18 O 6.340261 2.564670 7.077731 5.189323 2.524098 19 O 5.496854 3.842882 6.840211 5.718537 3.332655 11 12 13 14 15 11 C 0.000000 12 H 2.814623 0.000000 13 H 4.712226 2.495618 0.000000 14 S 1.922153 4.555066 6.095781 0.000000 15 H 1.098631 2.656592 4.861699 2.460743 0.000000 16 H 1.096844 3.200866 5.186561 2.534457 1.755396 17 H 2.993258 5.030641 5.836140 2.543193 4.054601 18 O 3.347806 5.999829 7.383126 1.462139 3.877233 19 O 2.231634 4.510930 6.370732 1.481175 2.029087 16 17 18 19 16 H 0.000000 17 H 3.122871 0.000000 18 O 3.770862 2.855233 0.000000 19 O 2.927523 3.986517 2.405572 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 3.143984 -0.682409 -0.330496 2 6 0 1.973065 -1.423977 -0.149375 3 6 0 0.795333 -0.758530 0.180104 4 6 0 0.770554 0.634475 0.322005 5 6 0 1.934229 1.376849 0.103852 6 6 0 3.124801 0.709280 -0.206763 7 1 0 -0.742212 -2.233296 -0.222633 8 1 0 4.076766 -1.187187 -0.578974 9 1 0 1.977519 -2.508836 -0.249459 10 6 0 -0.530734 -1.345148 0.372675 11 6 0 -0.566844 1.207889 0.624611 12 1 0 1.915196 2.462092 0.190380 13 1 0 4.039072 1.276709 -0.368302 14 16 0 -1.912782 0.003353 -0.032819 15 1 0 -0.721316 2.153110 0.086385 16 1 0 -0.720257 1.432713 1.687148 17 1 0 -0.667993 -1.677722 1.413667 18 8 0 -2.982672 -0.990230 -0.110134 19 8 0 -2.319653 1.230004 -0.756463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4689652 0.6631069 0.5512253 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9638227585 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.011747 0.002955 0.005724 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.909387485069E-02 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 1.0003 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 -0.001857868 0.001176807 -0.001062885 2 6 -0.003124876 0.004385052 -0.000138423 3 6 0.006512404 0.003387973 -0.001886441 4 6 0.010090650 -0.012007037 0.002267145 5 6 -0.000612414 -0.002400724 0.002406248 6 6 0.001852538 -0.001975278 -0.000494413 7 1 -0.000346623 0.002991667 -0.003651944 8 1 0.000238523 0.000590659 0.000264857 9 1 -0.000353998 -0.000949933 -0.000562935 10 6 0.032092248 0.004229798 -0.007742265 11 6 -0.009330828 0.011659373 0.022458119 12 1 -0.000402402 0.000295021 -0.000317075 13 1 -0.000033567 -0.000694909 0.000376980 14 16 -0.039237297 -0.023041910 -0.015964923 15 1 0.001690969 -0.006857766 -0.000328339 16 1 -0.001621609 0.000839566 -0.001217645 17 1 0.004906419 -0.001755131 0.000062148 18 8 -0.009118746 -0.021280591 0.015016778 19 8 0.008656478 0.041407362 -0.009484987 ------------------------------------------------------------------- Cartesian Forces: Max 0.041407362 RMS 0.011294866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031305084 RMS 0.006678683 Search for a local minimum. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 DE= -9.25D-04 DEPred=-1.92D-02 R= 4.82D-02 Trust test= 4.82D-02 RLast= 1.01D+00 DXMaxT set to 8.77D-01 ITU= -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00356 0.00877 0.01329 0.01683 Eigenvalues --- 0.01726 0.01845 0.02064 0.02145 0.02205 Eigenvalues --- 0.02325 0.02686 0.03687 0.05115 0.05508 Eigenvalues --- 0.06301 0.07235 0.08413 0.09561 0.10013 Eigenvalues --- 0.11912 0.15811 0.15907 0.16023 0.16115 Eigenvalues --- 0.16157 0.21496 0.22026 0.22642 0.24586 Eigenvalues --- 0.25428 0.30898 0.34676 0.34803 0.34852 Eigenvalues --- 0.34993 0.35062 0.35197 0.35339 0.36365 Eigenvalues --- 0.37338 0.40602 0.41892 0.45473 0.47844 Eigenvalues --- 0.51974 0.55994 0.58509 0.61669 0.96980 Eigenvalues --- 1.45437 RFO step: Lambda=-7.04295009D-03 EMin= 5.77349576D-04 Quartic linear search produced a step of -0.50859. Iteration 1 RMS(Cart)= 0.04309871 RMS(Int)= 0.00743554 Iteration 2 RMS(Cart)= 0.00251041 RMS(Int)= 0.00496402 Iteration 3 RMS(Cart)= 0.00010583 RMS(Int)= 0.00496324 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00496324 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00496324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64141 0.00199 -0.00166 0.01001 0.00858 2.64999 R2 2.64054 0.00444 0.00641 -0.01468 -0.00808 2.63246 R3 2.05852 -0.00016 -0.00001 -0.00012 -0.00013 2.05839 R4 2.63102 0.00397 0.00250 -0.01010 -0.00759 2.62343 R5 2.05881 -0.00078 -0.00242 0.00511 0.00269 2.06150 R6 2.64644 0.00757 0.01148 0.00508 0.00917 2.65561 R7 2.76421 0.00061 0.01365 -0.02994 -0.01787 2.74634 R8 2.64079 0.00036 0.00092 -0.01663 -0.01591 2.62488 R9 2.80865 -0.01073 -0.00723 0.00327 -0.00800 2.80064 R10 2.64534 0.00020 -0.00298 0.01617 0.01317 2.65851 R11 2.05763 -0.00041 -0.00034 -0.00455 -0.00488 2.05275 R12 2.05621 0.00041 0.00192 -0.00510 -0.00318 2.05303 R13 2.05965 0.00443 0.01662 -0.00640 0.01022 2.06987 R14 3.72853 -0.03131 -0.08560 0.07235 -0.00906 3.71946 R15 2.08137 -0.00092 -0.00572 0.01792 0.01220 2.09357 R16 3.63234 0.00183 -0.00197 0.00058 0.00388 3.63622 R17 2.07611 0.00626 0.00214 0.00045 0.00258 2.07870 R18 2.07273 -0.00142 0.00203 0.00331 0.00534 2.07808 R19 2.76304 -0.02212 0.01165 -0.02021 -0.00855 2.75449 R20 2.79901 -0.02130 -0.02581 -0.00483 -0.03064 2.76837 A1 2.10067 0.00098 0.00180 -0.00221 -0.00073 2.09994 A2 2.09559 -0.00116 0.00071 -0.01318 -0.01230 2.08329 A3 2.08688 0.00019 -0.00249 0.01538 0.01306 2.09994 A4 2.07797 -0.00166 -0.00492 0.00929 0.00382 2.08179 A5 2.10942 0.00004 0.00288 -0.01473 -0.01159 2.09784 A6 2.09570 0.00162 0.00208 0.00551 0.00786 2.10356 A7 2.11107 -0.00087 0.00321 -0.01194 -0.00822 2.10285 A8 2.22224 0.00221 -0.01008 0.02319 0.01515 2.23739 A9 1.94930 -0.00122 0.00691 -0.01168 -0.00733 1.94196 A10 2.09193 0.00139 -0.00135 0.00821 0.00882 2.10075 A11 2.00459 -0.00394 -0.02261 0.01918 -0.00768 1.99691 A12 2.18479 0.00264 0.02492 -0.02953 -0.00133 2.18346 A13 2.08234 -0.00123 -0.00271 0.00023 -0.00347 2.07888 A14 2.09730 0.00103 -0.00164 0.01322 0.01207 2.10937 A15 2.10343 0.00020 0.00442 -0.01342 -0.00851 2.09492 A16 2.10167 0.00141 0.00410 -0.00430 -0.00077 2.10091 A17 2.08829 -0.00011 -0.00536 0.01788 0.01283 2.10113 A18 2.09310 -0.00129 0.00131 -0.01359 -0.01196 2.08114 A19 2.01616 0.00455 -0.04006 0.04814 0.00470 2.02086 A20 1.91119 -0.00037 -0.01078 0.00523 0.00344 1.91463 A21 1.93745 -0.00234 0.02689 0.00574 0.03077 1.96823 A22 1.88470 -0.00368 0.01198 -0.00678 0.00230 1.88700 A23 1.81935 0.00108 0.00122 -0.04537 -0.04314 1.77621 A24 1.88949 0.00062 0.01279 -0.01216 -0.00087 1.88862 A25 1.89513 -0.00403 -0.01905 -0.00163 -0.01068 1.88445 A26 1.93768 -0.00145 0.02909 -0.03791 -0.00962 1.92806 A27 1.98468 0.00232 -0.01301 0.03097 0.01433 1.99901 A28 1.84745 0.00253 0.02561 0.00558 0.02571 1.87316 A29 1.94104 0.00194 -0.01562 0.01774 0.00273 1.94377 A30 1.85310 -0.00117 -0.00509 -0.01720 -0.02144 1.83166 A31 1.43793 0.00359 0.01215 -0.01247 -0.01263 1.42530 A32 1.62981 -0.00971 -0.04325 -0.00721 -0.07235 1.55745 A33 2.60379 0.01771 0.16943 -0.17980 -0.02074 2.58305 A34 2.84488 -0.01871 0.04753 -0.11452 -0.06381 2.78107 A35 1.41059 0.01653 0.06465 0.03386 0.08560 1.49619 A36 1.91339 -0.00587 -0.07883 0.07957 0.02254 1.93593 D1 -0.02075 0.00110 0.00925 -0.00857 0.00103 -0.01972 D2 3.13552 0.00053 -0.00007 -0.01404 -0.01321 3.12231 D3 3.13113 0.00055 0.00418 -0.00805 -0.00399 3.12714 D4 0.00422 -0.00002 -0.00515 -0.01351 -0.01823 -0.01401 D5 0.00336 0.00037 0.00673 0.00852 0.01493 0.01829 D6 -3.12187 -0.00060 -0.00474 0.00929 0.00406 -3.11781 D7 3.13471 0.00091 0.01178 0.00783 0.01985 -3.12862 D8 0.00948 -0.00007 0.00031 0.00861 0.00898 0.01846 D9 0.00725 -0.00193 -0.01504 -0.00663 -0.02127 -0.01402 D10 3.10904 0.00205 -0.01326 -0.02176 -0.03333 3.07570 D11 3.13428 -0.00137 -0.00579 -0.00138 -0.00715 3.12714 D12 -0.04712 0.00260 -0.00401 -0.01651 -0.01921 -0.06633 D13 0.02374 0.00132 0.00491 0.02212 0.02607 0.04982 D14 3.10290 0.00299 0.03599 -0.01451 0.02302 3.12593 D15 -3.08379 -0.00216 0.00371 0.03430 0.03575 -3.04804 D16 -0.00463 -0.00048 0.03480 -0.00233 0.03270 0.02808 D17 -0.53925 0.00179 -0.01706 0.04475 0.02786 -0.51139 D18 -2.67106 0.00368 0.00172 0.01501 0.01866 -2.65240 D19 1.52686 0.00460 -0.02443 0.02315 -0.00239 1.52447 D20 2.56561 0.00546 -0.01545 0.03070 0.01663 2.58224 D21 0.43380 0.00735 0.00333 0.00096 0.00743 0.44123 D22 -1.65147 0.00827 -0.02282 0.00910 -0.01362 -1.66509 D23 -0.04086 0.00018 0.01117 -0.02195 -0.00990 -0.05076 D24 3.11701 0.00018 0.00379 -0.02400 -0.01990 3.09711 D25 -3.11313 -0.00142 -0.02329 0.01667 -0.00633 -3.11946 D26 0.04474 -0.00143 -0.03067 0.01462 -0.01632 0.02841 D27 -0.43617 -0.00200 -0.04490 -0.00528 -0.05511 -0.49128 D28 -2.46024 -0.00187 -0.08105 0.01021 -0.07446 -2.53470 D29 1.73461 -0.00091 -0.08619 0.03848 -0.04962 1.68499 D30 2.63917 -0.00029 -0.01195 -0.04246 -0.05793 2.58125 D31 0.61511 -0.00016 -0.04810 -0.02697 -0.07728 0.53783 D32 -1.47323 0.00080 -0.05324 0.00130 -0.05244 -1.52567 D33 0.02758 -0.00100 -0.01686 0.00668 -0.01052 0.01706 D34 -3.13041 -0.00001 -0.00533 0.00620 0.00046 -3.12995 D35 -3.13034 -0.00099 -0.00946 0.00899 -0.00042 -3.13076 D36 -0.00516 0.00000 0.00207 0.00851 0.01056 0.00541 D37 -0.54934 -0.00751 -0.02607 -0.00499 -0.03247 -0.58181 D38 2.88103 0.01015 -0.09554 0.10886 0.00346 2.88449 D39 0.45307 0.01630 -0.12491 0.26830 0.14976 0.60283 D40 -2.75798 -0.01045 0.02255 -0.06418 -0.04228 -2.80027 D41 0.67239 0.00721 -0.04692 0.04967 -0.00635 0.66604 D42 -1.75557 0.01336 -0.07628 0.20912 0.13994 -1.61563 D43 1.56519 -0.01020 0.00833 -0.00232 0.00686 1.57205 D44 -1.28762 0.00746 -0.06113 0.11153 0.04278 -1.24483 D45 2.56760 0.01361 -0.09050 0.27098 0.18908 2.75669 D46 0.53146 0.00777 0.04877 -0.00535 0.04444 0.57590 D47 1.86644 0.00285 -0.19826 0.03249 -0.16080 1.70563 D48 -2.15753 -0.00057 -0.10638 0.22346 0.10656 -2.05097 D49 2.61304 0.00537 0.08707 -0.04764 0.04150 2.65454 D50 -2.33517 0.00046 -0.15997 -0.00980 -0.16374 -2.49891 D51 -0.07595 -0.00297 -0.06808 0.18116 0.10363 0.02768 D52 -1.66499 0.00636 0.08715 -0.05608 0.03197 -1.63302 D53 -0.33001 0.00145 -0.15988 -0.01824 -0.17327 -0.50328 D54 1.92921 -0.00198 -0.06800 0.17272 0.09409 2.02330 Item Value Threshold Converged? Maximum Force 0.031305 0.000450 NO RMS Force 0.006679 0.000300 NO Maximum Displacement 0.244308 0.001800 NO RMS Displacement 0.043620 0.001200 NO Predicted change in Energy=-6.710887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.386918 0.524863 -0.224663 2 6 0 -2.475039 1.526794 0.137416 3 6 0 -1.234050 1.164691 0.643475 4 6 0 -0.898984 -0.190098 0.808117 5 6 0 -1.782996 -1.185283 0.411229 6 6 0 -3.041465 -0.818871 -0.099803 7 1 0 -0.048372 2.967922 0.445141 8 1 0 -4.366106 0.807424 -0.609137 9 1 0 -2.740917 2.578473 0.021932 10 6 0 -0.124073 2.030007 1.005789 11 6 0 0.465237 -0.423718 1.337981 12 1 0 -1.515543 -2.234631 0.496775 13 1 0 -3.738744 -1.595779 -0.400660 14 16 0 1.572805 1.054445 0.798632 15 1 0 0.897844 -1.334608 0.898520 16 1 0 0.511741 -0.583559 2.424979 17 1 0 -0.188183 2.395313 2.049730 18 8 0 2.288400 2.321953 0.875980 19 8 0 2.350922 0.058817 0.057441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402316 0.000000 3 C 2.407880 1.388261 0.000000 4 C 2.787045 2.425182 1.405287 0.000000 5 C 2.429305 2.812340 2.424388 1.389025 0.000000 6 C 1.393036 2.424718 2.784552 2.410373 1.406825 7 H 4.190831 2.839059 2.167213 3.290651 4.501020 8 H 1.089252 2.156611 3.392116 3.876157 3.418258 9 H 2.166896 1.090898 2.157718 3.416986 3.903207 10 C 3.798108 2.556234 1.453303 2.359752 3.666554 11 C 4.263891 3.727073 2.427541 1.482037 2.548216 12 H 3.411352 3.898472 3.414110 2.158053 1.086269 13 H 2.156822 3.411296 3.870905 3.391359 2.156994 14 S 5.091801 4.128602 2.813300 2.767439 4.053130 15 H 4.803994 4.488121 3.294922 2.132291 2.728855 16 H 4.842390 4.313628 3.045968 2.181559 3.111764 17 H 4.347798 3.104992 2.141453 2.954859 4.248386 18 O 6.053939 4.885499 3.714965 4.058869 5.393789 19 O 5.763644 5.044923 3.797159 3.344751 4.331539 6 7 8 9 10 6 C 0.000000 7 H 4.857507 0.000000 8 H 2.158456 4.941870 0.000000 9 H 3.412784 2.753285 2.485177 0.000000 10 C 4.224880 1.095327 4.700801 2.848975 0.000000 11 C 3.810555 3.544598 5.352463 4.585255 2.545271 12 H 2.165345 5.405720 4.313102 4.989288 4.514689 13 H 1.086416 5.929721 2.492475 4.312612 5.309451 14 S 5.060433 2.532699 6.108477 4.640487 1.968256 15 H 4.096436 4.428616 5.879668 5.414904 3.518019 16 H 4.365222 4.104449 5.910506 5.133504 3.041231 17 H 4.805485 1.709425 5.200577 3.265266 1.107868 18 O 6.262938 2.462398 6.984398 5.107762 2.433539 19 O 5.465611 3.790754 6.791407 5.681264 3.303113 11 12 13 14 15 11 C 0.000000 12 H 2.812565 0.000000 13 H 4.697879 2.481158 0.000000 14 S 1.924206 4.521839 6.055951 0.000000 15 H 1.099998 2.606890 4.822243 2.484577 0.000000 16 H 1.099670 3.248674 5.203407 2.540457 1.744485 17 H 2.980013 5.060626 5.877049 2.542489 4.051796 18 O 3.328073 5.947792 7.301020 1.457613 3.912108 19 O 2.329899 4.516909 6.327052 1.464959 2.181853 16 17 18 19 16 H 0.000000 17 H 3.082918 0.000000 18 O 3.741378 2.741630 0.000000 19 O 3.066019 3.984405 2.407425 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 3.123476 -0.684449 -0.348784 2 6 0 1.951215 -1.426592 -0.145023 3 6 0 0.779244 -0.764817 0.195279 4 6 0 0.768637 0.631754 0.351188 5 6 0 1.917414 1.374055 0.108928 6 6 0 3.105784 0.703738 -0.234011 7 1 0 -0.774128 -2.218822 -0.216685 8 1 0 4.046896 -1.203468 -0.602527 9 1 0 1.963255 -2.512061 -0.253055 10 6 0 -0.549335 -1.325481 0.375895 11 6 0 -0.556513 1.199778 0.694352 12 1 0 1.907504 2.457466 0.187036 13 1 0 4.008198 1.281508 -0.413258 14 16 0 -1.906873 0.039155 -0.035065 15 1 0 -0.684997 2.186720 0.225914 16 1 0 -0.714737 1.373001 1.768705 17 1 0 -0.724844 -1.688692 1.407712 18 8 0 -2.916284 -1.010738 -0.093790 19 8 0 -2.303305 1.191983 -0.847429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4362913 0.6713231 0.5605862 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 338.5202415033 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001192 0.000337 0.000483 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.794408159493E-03 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0000 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 -0.001107532 0.002609941 -0.000115839 2 6 -0.004917007 0.005171412 -0.002259230 3 6 0.002193655 -0.000551125 -0.001679161 4 6 0.011191204 -0.007964842 0.003399188 5 6 -0.006954992 -0.003189102 -0.001054859 6 6 0.004108780 -0.003272241 0.001606809 7 1 -0.000498411 0.000894689 -0.003977021 8 1 0.000140229 -0.000434109 -0.000158744 9 1 0.000382023 -0.001379321 0.000032682 10 6 0.029498120 0.010633155 -0.005645300 11 6 0.010202272 0.007261400 0.018589112 12 1 0.000051480 -0.000768375 0.000319915 13 1 -0.000982883 -0.000509416 -0.000258368 14 16 -0.054909325 -0.008605226 -0.015519886 15 1 0.003832433 -0.003309463 -0.001071713 16 1 -0.003055228 0.002259103 -0.002183221 17 1 0.003824743 -0.004885627 -0.002464809 18 8 0.005086641 -0.021356211 0.016876711 19 8 0.001913797 0.027395358 -0.004436265 ------------------------------------------------------------------- Cartesian Forces: Max 0.054909325 RMS 0.010971897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025689241 RMS 0.004896659 Search for a local minimum. Step number 39 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 DE= -8.30D-03 DEPred=-6.71D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 1.4748D+00 1.5287D+00 Trust test= 1.24D+00 RLast= 5.10D-01 DXMaxT set to 1.47D+00 ITU= 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00437 0.01126 0.01616 0.01698 Eigenvalues --- 0.01836 0.01920 0.02053 0.02147 0.02228 Eigenvalues --- 0.02348 0.02769 0.03689 0.05100 0.05611 Eigenvalues --- 0.06185 0.07320 0.08002 0.08572 0.09666 Eigenvalues --- 0.11627 0.15614 0.15885 0.16014 0.16070 Eigenvalues --- 0.16109 0.20960 0.22027 0.22620 0.24578 Eigenvalues --- 0.24867 0.27948 0.33389 0.34779 0.34859 Eigenvalues --- 0.34910 0.35062 0.35131 0.35357 0.35526 Eigenvalues --- 0.37078 0.38224 0.40797 0.44121 0.48081 Eigenvalues --- 0.51751 0.53372 0.58741 0.61153 0.95454 Eigenvalues --- 1.31214 RFO step: Lambda=-1.75964060D-02 EMin= 6.70473847D-04 Quartic linear search produced a step of 0.42274. Iteration 1 RMS(Cart)= 0.06442583 RMS(Int)= 0.01945694 Iteration 2 RMS(Cart)= 0.01519871 RMS(Int)= 0.00457505 Iteration 3 RMS(Cart)= 0.00048974 RMS(Int)= 0.00455853 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00455853 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00455853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64999 0.00141 0.00363 0.00576 0.00950 2.65949 R2 2.63246 0.00460 -0.00342 -0.00115 -0.00454 2.62792 R3 2.05839 -0.00018 -0.00006 -0.00126 -0.00131 2.05707 R4 2.62343 0.00500 -0.00321 -0.00345 -0.00658 2.61685 R5 2.06150 -0.00143 0.00114 -0.00171 -0.00058 2.06092 R6 2.65561 0.00661 0.00388 0.04048 0.05069 2.70630 R7 2.74634 0.00436 -0.00755 0.00433 0.00035 2.74669 R8 2.62488 0.00550 -0.00673 -0.00477 -0.01160 2.61327 R9 2.80064 -0.00587 -0.00338 0.01072 0.00862 2.80927 R10 2.65851 -0.00188 0.00557 0.00752 0.01301 2.67152 R11 2.05275 0.00078 -0.00206 -0.00215 -0.00421 2.04854 R12 2.05303 0.00107 -0.00134 -0.00079 -0.00213 2.05090 R13 2.06987 0.00277 0.00432 0.00862 0.01294 2.08281 R14 3.71946 -0.02569 -0.00383 -0.02806 -0.03661 3.68285 R15 2.09357 -0.00415 0.00516 0.00850 0.01366 2.10723 R16 3.63622 -0.00823 0.00164 -0.00626 -0.00828 3.62795 R17 2.07870 0.00468 0.00109 0.01172 0.01281 2.09151 R18 2.07808 -0.00262 0.00226 0.00026 0.00252 2.08059 R19 2.75449 -0.01518 -0.00362 -0.01685 -0.02046 2.73403 R20 2.76837 -0.01536 -0.01295 -0.02509 -0.03805 2.73032 A1 2.09994 0.00145 -0.00031 0.00384 0.00405 2.10400 A2 2.08329 -0.00031 -0.00520 -0.00909 -0.01456 2.06873 A3 2.09994 -0.00113 0.00552 0.00527 0.01052 2.11046 A4 2.08179 -0.00197 0.00162 -0.00107 0.00111 2.08290 A5 2.09784 0.00097 -0.00490 -0.00626 -0.01148 2.08635 A6 2.10356 0.00100 0.00332 0.00733 0.01033 2.11389 A7 2.10285 0.00020 -0.00347 -0.00334 -0.00839 2.09446 A8 2.23739 0.00221 0.00641 0.01308 0.01734 2.25473 A9 1.94196 -0.00232 -0.00310 -0.00844 -0.00819 1.93377 A10 2.10075 -0.00050 0.00373 -0.00211 0.00117 2.10192 A11 1.99691 -0.00284 -0.00324 0.00800 0.00590 2.00280 A12 2.18346 0.00336 -0.00056 -0.00511 -0.00645 2.17701 A13 2.07888 -0.00077 -0.00146 -0.00210 -0.00337 2.07551 A14 2.10937 0.00042 0.00510 0.00775 0.01275 2.12212 A15 2.09492 0.00035 -0.00360 -0.00566 -0.00937 2.08555 A16 2.10091 0.00158 -0.00032 0.00445 0.00445 2.10535 A17 2.10113 -0.00116 0.00543 0.00444 0.00967 2.11080 A18 2.08114 -0.00041 -0.00506 -0.00886 -0.01411 2.06703 A19 2.02086 0.00332 0.00199 0.00864 0.01208 2.03294 A20 1.91463 -0.00094 0.00146 -0.02396 -0.03164 1.88300 A21 1.96823 -0.00198 0.01301 0.02185 0.03889 2.00712 A22 1.88700 -0.00147 0.00097 0.02073 0.02689 1.91389 A23 1.77621 0.00196 -0.01824 -0.02463 -0.04413 1.73208 A24 1.88862 -0.00095 -0.00037 -0.00199 -0.00124 1.88738 A25 1.88445 -0.00184 -0.00452 -0.04002 -0.05208 1.83236 A26 1.92806 -0.00124 -0.00407 -0.03270 -0.03289 1.89517 A27 1.99901 0.00201 0.00606 0.03786 0.04540 2.04441 A28 1.87316 0.00045 0.01087 0.01214 0.02448 1.89764 A29 1.94377 0.00018 0.00116 0.03510 0.03799 1.98176 A30 1.83166 0.00040 -0.00906 -0.01283 -0.02305 1.80860 A31 1.42530 0.00536 -0.00534 0.02438 0.02858 1.45388 A32 1.55745 -0.00900 -0.03059 0.01653 -0.00550 1.55195 A33 2.58305 0.00696 -0.00877 -0.11436 -0.13872 2.44433 A34 2.78107 -0.01153 -0.02697 -0.10500 -0.13715 2.64392 A35 1.49619 0.00595 0.03619 0.05143 0.11408 1.61027 A36 1.93593 0.00181 0.00953 0.00706 -0.00277 1.93316 D1 -0.01972 0.00044 0.00044 0.00596 0.00617 -0.01355 D2 3.12231 0.00032 -0.00558 0.00152 -0.00414 3.11817 D3 3.12714 0.00032 -0.00169 0.00328 0.00152 3.12866 D4 -0.01401 0.00020 -0.00771 -0.00116 -0.00879 -0.02280 D5 0.01829 0.00011 0.00631 0.00357 0.00992 0.02821 D6 -3.11781 -0.00020 0.00172 -0.00154 0.00024 -3.11757 D7 -3.12862 0.00024 0.00839 0.00624 0.01461 -3.11402 D8 0.01846 -0.00007 0.00380 0.00112 0.00494 0.02339 D9 -0.01402 -0.00087 -0.00899 -0.01430 -0.02256 -0.03658 D10 3.07570 0.00137 -0.01409 0.01968 0.00475 3.08046 D11 3.12714 -0.00075 -0.00302 -0.00985 -0.01209 3.11505 D12 -0.06633 0.00149 -0.00812 0.02413 0.01522 -0.05110 D13 0.04982 0.00077 0.01102 0.01354 0.02408 0.07390 D14 3.12593 0.00115 0.00973 0.02580 0.03456 -3.12270 D15 -3.04804 -0.00124 0.01511 -0.01571 0.00070 -3.04733 D16 0.02808 -0.00085 0.01382 -0.00344 0.01118 0.03925 D17 -0.51139 0.00067 0.01178 0.01731 0.02724 -0.48415 D18 -2.65240 0.00095 0.00789 0.00260 0.00827 -2.64414 D19 1.52447 0.00414 -0.00101 0.00739 0.00692 1.53138 D20 2.58224 0.00279 0.00703 0.04879 0.05246 2.63470 D21 0.44123 0.00307 0.00314 0.03408 0.03348 0.47471 D22 -1.66509 0.00626 -0.00576 0.03887 0.03213 -1.63296 D23 -0.05076 -0.00022 -0.00419 -0.00395 -0.00817 -0.05893 D24 3.09711 0.00006 -0.00841 -0.00123 -0.00976 3.08736 D25 -3.11946 -0.00038 -0.00267 -0.01814 -0.02027 -3.13973 D26 0.02841 -0.00011 -0.00690 -0.01541 -0.02186 0.00656 D27 -0.49128 0.00067 -0.02330 -0.02336 -0.04361 -0.53489 D28 -2.53470 0.00189 -0.03148 0.00360 -0.02733 -2.56203 D29 1.68499 0.00092 -0.02098 0.01828 -0.00319 1.68180 D30 2.58125 0.00090 -0.02449 -0.01026 -0.03227 2.54898 D31 0.53783 0.00211 -0.03267 0.01670 -0.01598 0.52185 D32 -1.52567 0.00114 -0.02217 0.03138 0.00815 -1.51752 D33 0.01706 -0.00017 -0.00445 -0.00425 -0.00842 0.00864 D34 -3.12995 0.00013 0.00019 0.00085 0.00109 -3.12887 D35 -3.13076 -0.00044 -0.00018 -0.00690 -0.00678 -3.13754 D36 0.00541 -0.00014 0.00447 -0.00180 0.00272 0.00813 D37 -0.58181 -0.00357 -0.01372 -0.04921 -0.06164 -0.64345 D38 2.88449 0.00739 0.00146 0.08802 0.09341 2.97791 D39 0.60283 0.01260 0.06331 0.19243 0.24610 0.84892 D40 -2.80027 -0.00609 -0.01787 -0.05823 -0.07358 -2.87385 D41 0.66604 0.00487 -0.00269 0.07899 0.08147 0.74750 D42 -1.61563 0.01008 0.05916 0.18341 0.23415 -1.38148 D43 1.57205 -0.00723 0.00290 -0.03862 -0.03450 1.53755 D44 -1.24483 0.00373 0.01809 0.09861 0.12055 -1.12428 D45 2.75669 0.00894 0.07993 0.20302 0.27324 3.02992 D46 0.57590 0.00406 0.01879 0.03915 0.05757 0.63347 D47 1.70563 0.00797 -0.06798 0.31320 0.23983 1.94546 D48 -2.05097 0.00122 0.04505 0.19605 0.23819 -1.81278 D49 2.65454 0.00186 0.01755 -0.01435 0.00436 2.65890 D50 -2.49891 0.00577 -0.06922 0.25970 0.18661 -2.31230 D51 0.02768 -0.00098 0.04381 0.14254 0.18497 0.21265 D52 -1.63302 0.00269 0.01352 -0.00450 0.01194 -1.62108 D53 -0.50328 0.00660 -0.07325 0.26955 0.19420 -0.30908 D54 2.02330 -0.00015 0.03978 0.15239 0.19256 2.21586 Item Value Threshold Converged? Maximum Force 0.025689 0.000450 NO RMS Force 0.004897 0.000300 NO Maximum Displacement 0.505426 0.001800 NO RMS Displacement 0.074660 0.001200 NO Predicted change in Energy=-1.366422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.367115 0.516051 -0.244671 2 6 0 -2.462089 1.530570 0.119047 3 6 0 -1.222755 1.183149 0.629893 4 6 0 -0.889827 -0.195909 0.825601 5 6 0 -1.763647 -1.190828 0.426924 6 6 0 -3.018963 -0.823503 -0.109569 7 1 0 -0.031330 3.003068 0.473763 8 1 0 -4.342263 0.804084 -0.633360 9 1 0 -2.743888 2.575648 -0.014337 10 6 0 -0.110880 2.040763 1.005204 11 6 0 0.459174 -0.434703 1.402797 12 1 0 -1.509761 -2.240558 0.520479 13 1 0 -3.703397 -1.610829 -0.408764 14 16 0 1.535118 1.024077 0.770311 15 1 0 0.859384 -1.378451 0.985512 16 1 0 0.519864 -0.586231 2.491633 17 1 0 -0.139524 2.417446 2.054360 18 8 0 2.286019 2.240328 0.994072 19 8 0 2.191441 0.189983 -0.210019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407342 0.000000 3 C 2.410013 1.384780 0.000000 4 C 2.790936 2.439663 1.432111 0.000000 5 C 2.436306 2.826414 2.443262 1.382885 0.000000 6 C 1.390635 2.429821 2.792816 2.408659 1.413708 7 H 4.222424 2.864029 2.180820 3.330804 4.537828 8 H 1.088557 2.151500 3.386861 3.879158 3.428285 9 H 2.164118 1.090592 2.160540 3.438687 3.916878 10 C 3.806574 2.563934 1.453488 2.375230 3.675491 11 C 4.273005 3.747544 2.458396 1.486600 2.542634 12 H 3.410881 3.910177 3.437458 2.158242 1.084040 13 H 2.159544 3.418745 3.877978 3.382578 2.153464 14 S 5.031915 4.081464 2.766023 2.715102 3.988179 15 H 4.792262 4.499483 3.320175 2.117478 2.688403 16 H 4.879650 4.359134 3.103788 2.217034 3.137352 17 H 4.395246 3.150603 2.173933 2.983694 4.278548 18 O 6.038670 4.879955 3.682628 4.006199 5.338004 19 O 5.568220 4.853947 3.653569 3.273474 4.237341 6 7 8 9 10 6 C 0.000000 7 H 4.889670 0.000000 8 H 2.162064 4.964412 0.000000 9 H 3.411593 2.789068 2.465041 0.000000 10 C 4.231275 1.102174 4.703070 2.873726 0.000000 11 C 3.812591 3.594714 5.360441 4.618451 2.571181 12 H 2.163954 5.448262 4.315583 5.000494 4.530071 13 H 1.085288 5.962464 2.508067 4.313099 5.314096 14 S 4.992734 2.541281 6.046677 4.618760 1.948880 15 H 4.068014 4.500330 5.868674 5.442258 3.554269 16 H 4.398391 4.154357 5.944648 5.189359 3.083571 17 H 4.845360 1.689067 5.243071 3.329752 1.115096 18 O 6.224783 2.494515 6.974629 5.140943 2.405218 19 O 5.309007 3.649893 6.576141 5.485177 3.194188 11 12 13 14 15 11 C 0.000000 12 H 2.813593 0.000000 13 H 4.689565 2.464161 0.000000 14 S 1.919826 4.471191 5.981220 0.000000 15 H 1.106777 2.563656 4.776712 2.505009 0.000000 16 H 1.101003 3.277442 5.224752 2.566473 1.735306 17 H 2.986257 5.091890 5.915672 2.528772 4.068057 18 O 3.264998 5.891568 7.257580 1.446785 3.889849 19 O 2.447888 4.487767 6.166972 1.444825 2.379844 16 17 18 19 16 H 0.000000 17 H 3.106135 0.000000 18 O 3.653961 2.653081 0.000000 19 O 3.270413 3.939848 2.379642 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 3.087378 -0.698628 -0.360172 2 6 0 1.910396 -1.443873 -0.160338 3 6 0 0.742151 -0.786899 0.187807 4 6 0 0.749717 0.631550 0.385007 5 6 0 1.896789 1.365903 0.145592 6 6 0 3.078843 0.685538 -0.226460 7 1 0 -0.841545 -2.236522 -0.194916 8 1 0 4.000950 -1.229713 -0.621499 9 1 0 1.930753 -2.526423 -0.290960 10 6 0 -0.594016 -1.327028 0.376343 11 6 0 -0.560635 1.212062 0.779929 12 1 0 1.909955 2.445676 0.240778 13 1 0 3.977516 1.268512 -0.400757 14 16 0 -1.873838 0.080847 -0.045652 15 1 0 -0.642187 2.226781 0.345591 16 1 0 -0.734046 1.375339 1.854860 17 1 0 -0.811832 -1.697125 1.405432 18 8 0 -2.935359 -0.899306 0.029583 19 8 0 -2.148628 1.055329 -1.076377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4059441 0.6824339 0.5787603 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 339.1914201043 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.009164 0.003414 0.005601 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.188610757516E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9995 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 0.000160158 0.000271949 0.000603916 2 6 -0.001509056 0.003166330 -0.002460094 3 6 0.003378433 -0.016095233 0.004552496 4 6 0.007081360 0.008692037 0.005487599 5 6 -0.009221637 0.000488426 -0.002527604 6 6 0.004493792 -0.001276111 0.002445363 7 1 -0.000637241 -0.002774286 -0.004184692 8 1 -0.000413717 -0.001409584 -0.000617707 9 1 0.001160848 -0.001009881 0.000509881 10 6 0.026149665 0.007795766 -0.008617733 11 6 0.023241227 0.007294981 0.006215378 12 1 0.000660532 -0.001543860 0.000810575 13 1 -0.001890105 -0.000216501 -0.000832888 14 16 -0.066179714 0.006057782 -0.008598663 15 1 0.005148764 0.000456524 -0.000328993 16 1 -0.005506059 0.005189418 -0.003908266 17 1 0.001279840 -0.007969599 -0.005131051 18 8 0.014771307 -0.014367328 0.022673251 19 8 -0.002168397 0.007249171 -0.006090768 ------------------------------------------------------------------- Cartesian Forces: Max 0.066179714 RMS 0.011689676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026995855 RMS 0.005127092 Search for a local minimum. Step number 40 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 40 DE= -1.97D-02 DEPred=-1.37D-02 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-01 DXNew= 2.4803D+00 2.2856D+00 Trust test= 1.44D+00 RLast= 7.62D-01 DXMaxT set to 2.29D+00 ITU= 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00080 0.01291 0.01387 0.01687 Eigenvalues --- 0.01774 0.01851 0.02043 0.02144 0.02193 Eigenvalues --- 0.02339 0.03473 0.03735 0.05108 0.05561 Eigenvalues --- 0.06485 0.07494 0.08122 0.09238 0.10177 Eigenvalues --- 0.14643 0.15574 0.16000 0.16060 0.16069 Eigenvalues --- 0.16848 0.21093 0.22029 0.22682 0.23771 Eigenvalues --- 0.25206 0.29853 0.34668 0.34826 0.34853 Eigenvalues --- 0.35010 0.35064 0.35258 0.35361 0.36746 Eigenvalues --- 0.36946 0.37986 0.42346 0.44757 0.50742 Eigenvalues --- 0.52034 0.52479 0.59770 0.91438 1.23470 Eigenvalues --- 3.70711 RFO step: Lambda=-2.79791209D-02 EMin= 1.41728525D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08101485 RMS(Int)= 0.03256392 Iteration 2 RMS(Cart)= 0.02639553 RMS(Int)= 0.00716504 Iteration 3 RMS(Cart)= 0.00132392 RMS(Int)= 0.00708168 Iteration 4 RMS(Cart)= 0.00002284 RMS(Int)= 0.00708167 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00708167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65949 0.00086 0.00000 0.00795 0.00818 2.66767 R2 2.62792 -0.00040 0.00000 0.00385 0.00384 2.63176 R3 2.05707 0.00022 0.00000 -0.00184 -0.00184 2.05524 R4 2.61685 0.00179 0.00000 -0.00431 -0.00408 2.61278 R5 2.06092 -0.00133 0.00000 -0.00649 -0.00649 2.05443 R6 2.70630 -0.00942 0.00000 0.07455 0.08215 2.78845 R7 2.74669 0.00108 0.00000 0.02594 0.03186 2.77855 R8 2.61327 0.00576 0.00000 -0.00023 -0.00045 2.61282 R9 2.80927 -0.00444 0.00000 0.02176 0.02174 2.83101 R10 2.67152 -0.00359 0.00000 0.00911 0.00889 2.68041 R11 2.04854 0.00172 0.00000 -0.00190 -0.00190 2.04664 R12 2.05090 0.00158 0.00000 0.00200 0.00200 2.05290 R13 2.08281 -0.00045 0.00000 0.02433 0.02433 2.10714 R14 3.68285 -0.02700 0.00000 -0.12830 -0.13553 3.54731 R15 2.10723 -0.00755 0.00000 0.00985 0.00985 2.11708 R16 3.62795 -0.02199 0.00000 -0.01561 -0.01891 3.60903 R17 2.09151 0.00160 0.00000 0.02745 0.02745 2.11895 R18 2.08059 -0.00488 0.00000 -0.00262 -0.00262 2.07797 R19 2.73403 -0.00090 0.00000 -0.02351 -0.02351 2.71052 R20 2.73032 -0.00104 0.00000 -0.05600 -0.05600 2.67433 A1 2.10400 -0.00032 0.00000 0.00718 0.00794 2.11194 A2 2.06873 0.00173 0.00000 -0.01031 -0.01069 2.05804 A3 2.11046 -0.00141 0.00000 0.00313 0.00275 2.11320 A4 2.08290 -0.00113 0.00000 -0.00488 -0.00388 2.07902 A5 2.08635 0.00153 0.00000 -0.00564 -0.00615 2.08020 A6 2.11389 -0.00039 0.00000 0.01047 0.00997 2.12386 A7 2.09446 0.00223 0.00000 0.00035 -0.00229 2.09217 A8 2.25473 0.00028 0.00000 0.00929 0.00538 2.26011 A9 1.93377 -0.00249 0.00000 -0.00867 -0.00314 1.93064 A10 2.10192 -0.00123 0.00000 -0.01050 -0.01010 2.09183 A11 2.00280 -0.00068 0.00000 0.00921 0.00889 2.01169 A12 2.17701 0.00185 0.00000 0.00169 0.00159 2.17860 A13 2.07551 0.00079 0.00000 -0.00200 -0.00191 2.07360 A14 2.12212 -0.00092 0.00000 0.00756 0.00751 2.12962 A15 2.08555 0.00014 0.00000 -0.00556 -0.00561 2.07994 A16 2.10535 -0.00034 0.00000 0.00927 0.00959 2.11494 A17 2.11080 -0.00121 0.00000 0.00037 0.00020 2.11100 A18 2.06703 0.00156 0.00000 -0.00966 -0.00982 2.05720 A19 2.03294 0.00402 0.00000 0.00503 0.00582 2.03876 A20 1.88300 -0.00045 0.00000 -0.04201 -0.05517 1.82782 A21 2.00712 -0.00503 0.00000 0.02203 0.02964 2.03677 A22 1.91389 -0.00100 0.00000 0.04516 0.05351 1.96740 A23 1.73208 0.00320 0.00000 -0.02783 -0.02986 1.70221 A24 1.88738 -0.00080 0.00000 0.00287 0.00385 1.89123 A25 1.83236 -0.00037 0.00000 -0.07215 -0.07890 1.75346 A26 1.89517 -0.00070 0.00000 -0.04565 -0.03899 1.85618 A27 2.04441 0.00106 0.00000 0.06211 0.06120 2.10561 A28 1.89764 -0.00053 0.00000 0.02817 0.02722 1.92486 A29 1.98176 -0.00139 0.00000 0.04734 0.04999 2.03175 A30 1.80860 0.00184 0.00000 -0.02130 -0.02254 1.78607 A31 1.45388 0.00494 0.00000 0.06931 0.08353 1.53741 A32 1.55195 -0.00344 0.00000 0.02617 0.05753 1.60949 A33 2.44433 -0.00361 0.00000 -0.15195 -0.17677 2.26756 A34 2.64392 -0.01425 0.00000 -0.17266 -0.18567 2.45825 A35 1.61027 0.00156 0.00000 0.15846 0.18741 1.79768 A36 1.93316 0.00780 0.00000 -0.04983 -0.07420 1.85896 D1 -0.01355 0.00001 0.00000 0.01145 0.01100 -0.00255 D2 3.11817 0.00021 0.00000 0.00589 0.00562 3.12379 D3 3.12866 0.00010 0.00000 0.00744 0.00717 3.13583 D4 -0.02280 0.00030 0.00000 0.00188 0.00179 -0.02102 D5 0.02821 -0.00021 0.00000 0.00189 0.00171 0.02992 D6 -3.11757 0.00005 0.00000 -0.00437 -0.00424 -3.12181 D7 -3.11402 -0.00030 0.00000 0.00599 0.00566 -3.10835 D8 0.02339 -0.00004 0.00000 -0.00027 -0.00029 0.02310 D9 -0.03658 -0.00015 0.00000 -0.01892 -0.01753 -0.05410 D10 3.08046 0.00107 0.00000 0.03581 0.03434 3.11480 D11 3.11505 -0.00037 0.00000 -0.01317 -0.01191 3.10313 D12 -0.05110 0.00085 0.00000 0.04156 0.03996 -0.01115 D13 0.07390 0.00022 0.00000 0.01403 0.01271 0.08661 D14 -3.12270 -0.00094 0.00000 0.02175 0.02045 -3.10225 D15 -3.04733 -0.00081 0.00000 -0.03156 -0.03017 -3.07750 D16 0.03925 -0.00197 0.00000 -0.02384 -0.02243 0.01682 D17 -0.48415 0.00029 0.00000 0.02758 0.02437 -0.45978 D18 -2.64414 -0.00092 0.00000 -0.00187 -0.00560 -2.64974 D19 1.53138 0.00374 0.00000 0.01092 0.01145 1.54283 D20 2.63470 0.00147 0.00000 0.07836 0.07242 2.70712 D21 0.47471 0.00026 0.00000 0.04891 0.04244 0.51715 D22 -1.63296 0.00492 0.00000 0.06170 0.05950 -1.57346 D23 -0.05893 -0.00034 0.00000 -0.00086 -0.00038 -0.05931 D24 3.08736 -0.00021 0.00000 0.00137 0.00166 3.08902 D25 -3.13973 0.00104 0.00000 -0.00958 -0.00910 3.13436 D26 0.00656 0.00118 0.00000 -0.00736 -0.00705 -0.00049 D27 -0.53489 0.00332 0.00000 0.00935 0.01224 -0.52265 D28 -2.56203 0.00445 0.00000 0.03455 0.03333 -2.52870 D29 1.68180 0.00193 0.00000 0.05652 0.05457 1.73637 D30 2.54898 0.00199 0.00000 0.01703 0.02001 2.56900 D31 0.52185 0.00312 0.00000 0.04222 0.04110 0.56295 D32 -1.51752 0.00059 0.00000 0.06420 0.06234 -1.45517 D33 0.00864 0.00030 0.00000 -0.00615 -0.00586 0.00278 D34 -3.12887 0.00005 0.00000 -0.00006 -0.00010 -3.12897 D35 -3.13754 0.00017 0.00000 -0.00829 -0.00781 3.13783 D36 0.00813 -0.00008 0.00000 -0.00221 -0.00206 0.00607 D37 -0.64345 -0.00039 0.00000 -0.06127 -0.05974 -0.70319 D38 2.97791 0.01478 0.00000 0.14464 0.14429 3.12219 D39 0.84892 0.00879 0.00000 0.30357 0.28743 1.13635 D40 -2.87385 -0.00447 0.00000 -0.06908 -0.06342 -2.93727 D41 0.74750 0.01070 0.00000 0.13683 0.14061 0.88811 D42 -1.38148 0.00471 0.00000 0.29576 0.28375 -1.09773 D43 1.53755 -0.00733 0.00000 -0.05881 -0.05527 1.48228 D44 -1.12428 0.00784 0.00000 0.14710 0.14876 -0.97552 D45 3.02992 0.00185 0.00000 0.30603 0.29190 -2.96136 D46 0.63347 -0.00020 0.00000 0.03832 0.04191 0.67538 D47 1.94546 0.01054 0.00000 0.33464 0.32099 2.26645 D48 -1.81278 0.00405 0.00000 0.21882 0.20809 -1.60469 D49 2.65890 -0.00145 0.00000 -0.03793 -0.02995 2.62895 D50 -2.31230 0.00929 0.00000 0.25839 0.24914 -2.06316 D51 0.21265 0.00280 0.00000 0.14257 0.13624 0.34889 D52 -1.62108 -0.00032 0.00000 -0.01906 -0.00915 -1.63022 D53 -0.30908 0.01042 0.00000 0.27726 0.26993 -0.03915 D54 2.21586 0.00393 0.00000 0.16144 0.15704 2.37290 Item Value Threshold Converged? Maximum Force 0.026996 0.000450 NO RMS Force 0.005127 0.000300 NO Maximum Displacement 0.554738 0.001800 NO RMS Displacement 0.096538 0.001200 NO Predicted change in Energy=-2.510564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344542 0.508907 -0.271453 2 6 0 -2.438058 1.535531 0.070797 3 6 0 -1.202785 1.196501 0.591183 4 6 0 -0.875831 -0.219836 0.845026 5 6 0 -1.764020 -1.209685 0.466838 6 6 0 -3.010244 -0.831496 -0.095118 7 1 0 -0.013533 3.056316 0.485888 8 1 0 -4.312694 0.797789 -0.674031 9 1 0 -2.723195 2.571488 -0.094744 10 6 0 -0.086464 2.065445 0.992040 11 6 0 0.468765 -0.465603 1.458202 12 1 0 -1.539066 -2.261622 0.592490 13 1 0 -3.701347 -1.621283 -0.375769 14 16 0 1.448626 1.012621 0.749592 15 1 0 0.844532 -1.426960 1.020131 16 1 0 0.567713 -0.645234 2.538524 17 1 0 -0.094254 2.440120 2.047812 18 8 0 2.313106 2.077616 1.168884 19 8 0 2.008849 0.483538 -0.437417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411668 0.000000 3 C 2.409160 1.382622 0.000000 4 C 2.805730 2.474126 1.475583 0.000000 5 C 2.448811 2.854363 2.473899 1.382645 0.000000 6 C 1.392669 2.440849 2.801908 2.411166 1.418413 7 H 4.261276 2.891955 2.210049 3.406715 4.611218 8 H 1.087585 2.147857 3.381016 3.892958 3.439080 9 H 2.161375 1.087159 2.161651 3.476695 3.941150 10 C 3.825480 2.580599 1.470348 2.422235 3.717056 11 C 4.299149 3.791972 2.511650 1.498106 2.553779 12 H 3.417889 3.936842 3.474435 2.161607 1.083035 13 H 2.162383 3.429402 3.888151 3.382002 2.152356 14 S 4.926532 3.980014 2.662496 2.632709 3.916592 15 H 4.792088 4.522498 3.355302 2.108900 2.675423 16 H 4.953155 4.458708 3.212287 2.265550 3.169774 17 H 4.435420 3.196919 2.212961 3.022073 4.313778 18 O 6.045196 4.906445 3.670366 3.943663 5.284143 19 O 5.356023 4.597821 3.446872 3.234312 4.233111 6 7 8 9 10 6 C 0.000000 7 H 4.942967 0.000000 8 H 2.164737 4.992908 0.000000 9 H 3.415069 2.813264 2.451140 0.000000 10 C 4.257073 1.115048 4.716329 2.896468 0.000000 11 C 3.827556 3.685365 5.385622 4.671635 2.632829 12 H 2.163892 5.533450 4.319384 5.023286 4.581834 13 H 1.086348 6.018501 2.512890 4.314521 5.341371 14 S 4.898554 2.526686 5.938490 4.532887 1.877158 15 H 4.056804 4.595808 5.866572 5.473501 3.614476 16 H 4.446632 4.272310 6.018405 5.302026 3.188627 17 H 4.878383 1.681018 5.282132 3.393986 1.120311 18 O 6.196667 2.614878 6.995392 5.215840 2.406108 19 O 5.199787 3.400252 6.333770 5.183551 2.989334 11 12 13 14 15 11 C 0.000000 12 H 2.829580 0.000000 13 H 4.699881 2.454184 0.000000 14 S 1.909817 4.435273 5.892887 0.000000 15 H 1.121300 2.561460 4.759340 2.527781 0.000000 16 H 1.099616 3.292154 5.260290 2.593215 1.730099 17 H 3.017923 5.129505 5.948098 2.470548 4.109958 18 O 3.154878 5.830989 7.227824 1.434344 3.802747 19 O 2.620324 4.602642 6.086084 1.415192 2.670222 16 17 18 19 16 H 0.000000 17 H 3.193495 0.000000 18 O 3.512295 2.588301 0.000000 19 O 3.493883 3.798371 2.283387 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 3.043625 -0.743461 -0.324901 2 6 0 1.851240 -1.470799 -0.119949 3 6 0 0.691773 -0.786921 0.195631 4 6 0 0.728945 0.676525 0.380805 5 6 0 1.899285 1.371493 0.137840 6 6 0 3.064697 0.644836 -0.216674 7 1 0 -0.929588 -2.263656 -0.077790 8 1 0 3.945265 -1.301467 -0.566801 9 1 0 1.864765 -2.552464 -0.228259 10 6 0 -0.665860 -1.303347 0.423794 11 6 0 -0.573689 1.304771 0.771669 12 1 0 1.953271 2.450347 0.216103 13 1 0 3.978644 1.205147 -0.392472 14 16 0 -1.802043 0.107603 -0.068173 15 1 0 -0.603617 2.307336 0.270389 16 1 0 -0.780006 1.560576 1.821027 17 1 0 -0.918057 -1.610695 1.471186 18 8 0 -2.976449 -0.663859 0.219857 19 8 0 -2.013311 0.704439 -1.333844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4086168 0.6918224 0.6001625 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 339.9570154492 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999153 0.040275 0.004462 0.007231 Ang= 4.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.400115478117E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9988 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 0.002034412 -0.006622460 0.001510297 2 6 0.005838770 -0.002573242 -0.000313443 3 6 0.008308847 -0.031571750 0.016511410 4 6 -0.002067631 0.027870221 0.005244296 5 6 -0.005142891 0.008994867 -0.001264516 6 6 0.002496654 0.004633312 0.001544088 7 1 -0.000684561 -0.008708051 -0.003046381 8 1 -0.001100825 -0.001969217 -0.000906226 9 1 0.001412417 0.000755509 0.000545280 10 6 0.010341811 -0.001076170 -0.013634629 11 6 0.025494863 0.010270753 -0.021443756 12 1 0.001030160 -0.001624115 0.001182909 13 1 -0.001883702 0.000469735 -0.000952661 14 16 -0.054928691 0.021200543 0.013490931 15 1 0.004491545 0.006147125 0.003018806 16 1 -0.007636758 0.008521822 -0.004882035 17 1 -0.002779964 -0.008351389 -0.006233767 18 8 0.021237248 -0.001396813 0.039454492 19 8 -0.006461704 -0.024970681 -0.029825095 ------------------------------------------------------------------- Cartesian Forces: Max 0.054928691 RMS 0.014229827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037090194 RMS 0.008654418 Search for a local minimum. Step number 41 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 DE= -2.12D-02 DEPred=-2.51D-02 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-01 DXNew= 3.8438D+00 2.7642D+00 Trust test= 8.42D-01 RLast= 9.21D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00666 0.01401 0.01580 0.01758 Eigenvalues --- 0.01800 0.01914 0.02039 0.02135 0.02160 Eigenvalues --- 0.02322 0.02911 0.03874 0.05074 0.05561 Eigenvalues --- 0.06482 0.07293 0.08135 0.08889 0.10027 Eigenvalues --- 0.15253 0.15831 0.15983 0.16050 0.16269 Eigenvalues --- 0.16892 0.20302 0.21086 0.22038 0.22773 Eigenvalues --- 0.25161 0.30241 0.32541 0.34800 0.34852 Eigenvalues --- 0.34991 0.35073 0.35125 0.35338 0.35784 Eigenvalues --- 0.36842 0.37711 0.42134 0.44436 0.49681 Eigenvalues --- 0.52233 0.52559 0.59778 0.90740 1.17638 Eigenvalues --- 3.66766 RFO step: Lambda=-9.31748883D-03 EMin= 8.90259755D-04 Quartic linear search produced a step of 0.33262. Iteration 1 RMS(Cart)= 0.05329663 RMS(Int)= 0.00649271 Iteration 2 RMS(Cart)= 0.00516614 RMS(Int)= 0.00385745 Iteration 3 RMS(Cart)= 0.00006540 RMS(Int)= 0.00385694 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00385694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66767 0.00027 0.00272 -0.00388 -0.00101 2.66666 R2 2.63176 -0.01053 0.00128 0.00739 0.00870 2.64046 R3 2.05524 0.00079 -0.00061 -0.00009 -0.00070 2.05453 R4 2.61278 -0.00474 -0.00136 0.00280 0.00156 2.61434 R5 2.05443 0.00027 -0.00216 -0.00453 -0.00668 2.04775 R6 2.78845 -0.03275 0.02732 -0.00530 0.02528 2.81373 R7 2.77855 -0.00868 0.01060 0.02495 0.03873 2.81729 R8 2.61282 -0.00173 -0.00015 0.00538 0.00506 2.61789 R9 2.83101 -0.00815 0.00723 -0.01084 -0.00426 2.82675 R10 2.68041 -0.00504 0.00296 -0.01001 -0.00718 2.67323 R11 2.04664 0.00193 -0.00063 0.00324 0.00261 2.04925 R12 2.05290 0.00110 0.00067 0.00437 0.00504 2.05794 R13 2.10714 -0.00640 0.00809 0.00704 0.01513 2.12227 R14 3.54731 -0.02201 -0.04508 -0.08546 -0.13372 3.41359 R15 2.11708 -0.00865 0.00328 -0.00929 -0.00602 2.11107 R16 3.60903 -0.03709 -0.00629 -0.01670 -0.02452 3.58451 R17 2.11895 -0.00494 0.00913 0.01087 0.02000 2.13895 R18 2.07797 -0.00688 -0.00087 -0.00836 -0.00923 2.06874 R19 2.71052 0.02330 -0.00782 0.01874 0.01092 2.72143 R20 2.67433 0.03179 -0.01863 -0.01114 -0.02977 2.64456 A1 2.11194 -0.00332 0.00264 0.00112 0.00412 2.11606 A2 2.05804 0.00397 -0.00356 0.00796 0.00422 2.06226 A3 2.11320 -0.00065 0.00091 -0.00908 -0.00835 2.10486 A4 2.07902 0.00064 -0.00129 -0.01126 -0.01210 2.06693 A5 2.08020 0.00140 -0.00205 0.01218 0.00990 2.09010 A6 2.12386 -0.00204 0.00332 -0.00090 0.00219 2.12605 A7 2.09217 0.00305 -0.00076 0.01403 0.01184 2.10401 A8 2.26011 -0.00229 0.00179 -0.01557 -0.01566 2.24445 A9 1.93064 -0.00076 -0.00104 0.00133 0.00307 1.93371 A10 2.09183 0.00033 -0.00336 -0.00588 -0.00887 2.08296 A11 2.01169 0.00038 0.00296 -0.03350 -0.03151 1.98018 A12 2.17860 -0.00080 0.00053 0.04010 0.04106 2.21966 A13 2.07360 0.00277 -0.00063 -0.00177 -0.00254 2.07106 A14 2.12962 -0.00241 0.00250 -0.00743 -0.00487 2.12475 A15 2.07994 -0.00036 -0.00187 0.00923 0.00742 2.08736 A16 2.11494 -0.00340 0.00319 0.00552 0.00878 2.12372 A17 2.11100 -0.00020 0.00007 -0.01420 -0.01417 2.09683 A18 2.05720 0.00361 -0.00327 0.00870 0.00539 2.06260 A19 2.03876 0.00387 0.00194 -0.03794 -0.03561 2.00315 A20 1.82782 0.00115 -0.01835 0.01345 -0.01175 1.81607 A21 2.03677 -0.00833 0.00986 -0.01580 -0.00165 2.03512 A22 1.96740 -0.00099 0.01780 0.00932 0.03052 1.99791 A23 1.70221 0.00394 -0.00993 0.03117 0.01978 1.72200 A24 1.89123 -0.00005 0.00128 0.00154 0.00379 1.89502 A25 1.75346 0.00437 -0.02625 0.02960 0.00113 1.75459 A26 1.85618 0.00129 -0.01297 0.01859 0.00929 1.86547 A27 2.10561 -0.00353 0.02036 -0.03636 -0.01758 2.08803 A28 1.92486 -0.00164 0.00905 -0.01506 -0.00629 1.91857 A29 2.03175 -0.00353 0.01663 -0.00041 0.01733 2.04907 A30 1.78607 0.00310 -0.00750 0.00394 -0.00407 1.78200 A31 1.53741 0.00032 0.02778 -0.00518 0.02908 1.56649 A32 1.60949 0.00684 0.01914 0.04514 0.08592 1.69541 A33 2.26756 -0.00726 -0.05880 0.05681 -0.01515 2.25241 A34 2.45825 -0.02151 -0.06176 -0.06815 -0.14000 2.31825 A35 1.79768 -0.00476 0.06234 0.01890 0.08919 1.88687 A36 1.85896 0.01872 -0.02468 -0.02081 -0.05817 1.80079 D1 -0.00255 -0.00033 0.00366 0.00797 0.01150 0.00895 D2 3.12379 0.00024 0.00187 0.00927 0.01081 3.13461 D3 3.13583 -0.00029 0.00238 0.00709 0.00944 -3.13792 D4 -0.02102 0.00029 0.00059 0.00839 0.00875 -0.01226 D5 0.02992 -0.00072 0.00057 -0.01014 -0.00955 0.02037 D6 -3.12181 0.00001 -0.00141 -0.00772 -0.00921 -3.13102 D7 -3.10835 -0.00078 0.00188 -0.00927 -0.00747 -3.11582 D8 0.02310 -0.00005 -0.00010 -0.00685 -0.00712 0.01598 D9 -0.05410 0.00092 -0.00583 0.00917 0.00367 -0.05043 D10 3.11480 0.00086 0.01142 0.01963 0.02974 -3.13865 D11 3.10313 0.00029 -0.00396 0.00772 0.00431 3.10744 D12 -0.01115 0.00024 0.01329 0.01819 0.03038 0.01923 D13 0.08661 -0.00114 0.00423 -0.02546 -0.02147 0.06514 D14 -3.10225 -0.00315 0.00680 -0.00861 -0.00202 -3.10427 D15 -3.07750 -0.00113 -0.01003 -0.03439 -0.04357 -3.12107 D16 0.01682 -0.00314 -0.00746 -0.01754 -0.02412 -0.00730 D17 -0.45978 -0.00023 0.00811 0.00145 0.00836 -0.45142 D18 -2.64974 -0.00250 -0.00186 0.00426 0.00163 -2.64811 D19 1.54283 0.00164 0.00381 0.00182 0.00631 1.54914 D20 2.70712 -0.00034 0.02409 0.01095 0.03222 2.73934 D21 0.51715 -0.00261 0.01412 0.01376 0.02550 0.54265 D22 -1.57346 0.00154 0.01979 0.01133 0.03017 -1.54329 D23 -0.05931 0.00029 -0.00013 0.02395 0.02378 -0.03553 D24 3.08902 -0.00013 0.00055 0.02076 0.02148 3.11050 D25 3.13436 0.00247 -0.00303 0.00766 0.00373 3.13809 D26 -0.00049 0.00205 -0.00234 0.00447 0.00143 0.00095 D27 -0.52265 0.00438 0.00407 0.02148 0.02645 -0.49620 D28 -2.52870 0.00395 0.01109 0.01955 0.02972 -2.49898 D29 1.73637 0.00099 0.01815 0.02171 0.03839 1.77476 D30 2.56900 0.00229 0.00666 0.03773 0.04596 2.61496 D31 0.56295 0.00186 0.01367 0.03579 0.04922 0.61217 D32 -1.45517 -0.00109 0.02074 0.03796 0.05790 -1.39727 D33 0.00278 0.00038 -0.00195 -0.00624 -0.00830 -0.00552 D34 -3.12897 -0.00031 -0.00003 -0.00846 -0.00853 -3.13750 D35 3.13783 0.00078 -0.00260 -0.00320 -0.00610 3.13173 D36 0.00607 0.00009 -0.00068 -0.00542 -0.00633 -0.00025 D37 -0.70319 0.00423 -0.01987 0.00374 -0.01578 -0.71897 D38 3.12219 0.02579 0.04799 0.07229 0.11724 -3.04376 D39 1.13635 -0.00319 0.09561 0.03534 0.12350 1.25985 D40 -2.93727 -0.00088 -0.02110 0.03585 0.01831 -2.91896 D41 0.88811 0.02068 0.04677 0.10439 0.15133 1.03943 D42 -1.09773 -0.00830 0.09438 0.06744 0.15758 -0.94015 D43 1.48228 -0.00504 -0.01839 -0.00626 -0.02257 1.45971 D44 -0.97552 0.01651 0.04948 0.06229 0.11045 -0.86507 D45 -2.96136 -0.01247 0.09709 0.02534 0.11671 -2.84465 D46 0.67538 -0.00534 0.01394 0.00144 0.01798 0.69335 D47 2.26645 0.00608 0.10677 0.06715 0.16394 2.43039 D48 -1.60469 0.00284 0.06922 -0.05900 0.00444 -1.60024 D49 2.62895 -0.00240 -0.00996 0.03105 0.02672 2.65567 D50 -2.06316 0.00902 0.08287 0.09675 0.17269 -1.89047 D51 0.34889 0.00578 0.04532 -0.02940 0.01319 0.36208 D52 -1.63022 -0.00188 -0.00304 0.02485 0.02811 -1.60212 D53 -0.03915 0.00953 0.08979 0.09055 0.17407 0.13492 D54 2.37290 0.00629 0.05223 -0.03560 0.01457 2.38747 Item Value Threshold Converged? Maximum Force 0.037090 0.000450 NO RMS Force 0.008654 0.000300 NO Maximum Displacement 0.318718 0.001800 NO RMS Displacement 0.053450 0.001200 NO Predicted change in Energy=-8.933974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.342378 0.509479 -0.277074 2 6 0 -2.426219 1.533490 0.044407 3 6 0 -1.194490 1.176156 0.563146 4 6 0 -0.873230 -0.252108 0.834915 5 6 0 -1.790565 -1.231610 0.491114 6 6 0 -3.027294 -0.835999 -0.070246 7 1 0 -0.038500 3.057930 0.465326 8 1 0 -4.307718 0.795023 -0.687703 9 1 0 -2.693171 2.568790 -0.132016 10 6 0 -0.069070 2.060428 0.980407 11 6 0 0.479729 -0.453298 1.440385 12 1 0 -1.584912 -2.285128 0.645262 13 1 0 -3.744108 -1.612252 -0.333983 14 16 0 1.403193 1.043954 0.730836 15 1 0 0.898057 -1.408553 1.000331 16 1 0 0.569592 -0.637411 2.515776 17 1 0 -0.079573 2.417813 2.038774 18 8 0 2.354737 1.965253 1.296275 19 8 0 2.011480 0.652196 -0.467055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411133 0.000000 3 C 2.400803 1.383450 0.000000 4 C 2.813046 2.495003 1.488961 0.000000 5 C 2.455530 2.872174 2.481498 1.385325 0.000000 6 C 1.397271 2.447225 2.794480 2.408368 1.414614 7 H 4.238086 2.863964 2.210646 3.433617 4.633633 8 H 1.087213 2.149734 3.376696 3.900071 3.439900 9 H 2.164088 1.083622 2.160724 3.493510 3.955507 10 C 3.834221 2.590349 1.490843 2.452685 3.747061 11 C 4.299432 3.786900 2.495532 1.495851 2.580915 12 H 3.427713 3.956092 3.484201 2.162320 1.084414 13 H 2.160177 3.431575 3.883377 3.385005 2.154531 14 S 4.880779 3.921126 2.606445 2.621586 3.928836 15 H 4.826169 4.540949 3.354193 2.121835 2.742134 16 H 4.941546 4.449197 3.195900 2.248441 3.165860 17 H 4.432921 3.204103 2.227606 3.034411 4.317527 18 O 6.087021 4.960961 3.709065 3.943262 5.296390 19 O 5.359129 4.553179 3.407946 3.291572 4.349984 6 7 8 9 10 6 C 0.000000 7 H 4.937854 0.000000 8 H 2.163555 4.967539 0.000000 9 H 3.421701 2.764662 2.462072 0.000000 10 C 4.271328 1.123055 4.727576 2.895138 0.000000 11 C 3.837665 3.680763 5.385788 4.655401 2.613729 12 H 2.166192 5.565252 4.321781 5.039139 4.614537 13 H 1.089013 6.015067 2.497548 4.315828 5.359301 14 S 4.879054 2.490998 5.889714 4.455316 1.806395 15 H 4.108812 4.594871 5.899602 5.477079 3.601328 16 H 4.434471 4.269621 6.008518 5.285466 3.169161 17 H 4.870761 1.699168 5.286240 3.400885 1.117128 18 O 6.219376 2.758985 7.049391 5.280687 2.446154 19 O 5.268911 3.295346 6.324662 5.091103 2.899474 11 12 13 14 15 11 C 0.000000 12 H 2.872380 0.000000 13 H 4.725713 2.464510 0.000000 14 S 1.896842 4.474247 5.889311 0.000000 15 H 1.131883 2.656990 4.834417 2.518448 0.000000 16 H 1.094732 3.294796 5.261126 2.589960 1.731798 17 H 2.985660 5.130846 5.941399 2.407652 4.083529 18 O 3.063627 5.831843 7.256183 1.440121 3.686742 19 O 2.684531 4.774847 6.186455 1.399439 2.763986 16 17 18 19 16 H 0.000000 17 H 3.159643 0.000000 18 O 3.383458 2.584952 0.000000 19 O 3.555195 3.710672 2.225147 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 3.037030 -0.767929 -0.293976 2 6 0 1.834166 -1.476528 -0.088295 3 6 0 0.686613 -0.757718 0.195196 4 6 0 0.738245 0.722965 0.343248 5 6 0 1.933230 1.386528 0.117808 6 6 0 3.081356 0.625804 -0.205047 7 1 0 -0.918669 -2.263102 -0.014189 8 1 0 3.935490 -1.336918 -0.519922 9 1 0 1.825927 -2.557069 -0.169528 10 6 0 -0.690371 -1.267681 0.453005 11 6 0 -0.580952 1.332203 0.698378 12 1 0 2.008064 2.466155 0.186794 13 1 0 4.017404 1.155183 -0.376864 14 16 0 -1.765528 0.078279 -0.090587 15 1 0 -0.644691 2.320634 0.150563 16 1 0 -0.778639 1.630111 1.733080 17 1 0 -0.941056 -1.517640 1.512558 18 8 0 -3.010492 -0.500260 0.344506 19 8 0 -2.050917 0.508299 -1.391381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4605992 0.6864365 0.6016431 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 340.1250445981 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 0.026943 -0.000513 0.002106 Ang= 3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.491264357059E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9986 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 0.002223612 -0.010759593 0.001868645 2 6 0.009850427 -0.007080108 0.001435805 3 6 0.010962273 -0.030805408 0.021436557 4 6 -0.007247358 0.037617547 0.002342355 5 6 0.002232019 0.011173478 0.000649878 6 6 -0.001864130 0.008504143 -0.000778917 7 1 -0.000012117 -0.009871706 -0.000172931 8 1 -0.001244633 -0.001518328 -0.000774176 9 1 0.000600369 0.002059933 0.000256885 10 6 -0.006831215 0.001567300 -0.022919122 11 6 0.024196618 0.003129814 -0.032269254 12 1 0.000761951 -0.001005442 0.000862814 13 1 -0.000789885 0.000695585 -0.000453504 14 16 -0.025801427 0.017771793 0.039152022 15 1 0.001034569 0.009425286 0.005320173 16 1 -0.005678220 0.008336929 -0.002312970 17 1 -0.004693169 -0.005722962 -0.003866266 18 8 0.011149605 0.001502462 0.046114449 19 8 -0.008849289 -0.035020722 -0.055892443 ------------------------------------------------------------------- Cartesian Forces: Max 0.055892443 RMS 0.016380552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053799982 RMS 0.010394459 Search for a local minimum. Step number 42 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 41 42 DE= -9.11D-03 DEPred=-8.93D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 4.6488D+00 1.5951D+00 Trust test= 1.02D+00 RLast= 5.32D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00653 0.01468 0.01606 0.01770 Eigenvalues --- 0.01834 0.02044 0.02087 0.02154 0.02256 Eigenvalues --- 0.02381 0.03772 0.04931 0.05099 0.05698 Eigenvalues --- 0.06465 0.07457 0.08360 0.08737 0.09764 Eigenvalues --- 0.13659 0.15362 0.15964 0.16028 0.16077 Eigenvalues --- 0.16396 0.20981 0.21340 0.22040 0.22773 Eigenvalues --- 0.25188 0.28861 0.33152 0.34797 0.34849 Eigenvalues --- 0.34989 0.35061 0.35159 0.35338 0.35654 Eigenvalues --- 0.36817 0.37713 0.42067 0.44416 0.49245 Eigenvalues --- 0.51819 0.52382 0.59739 0.92245 1.12695 Eigenvalues --- 3.06942 RFO step: Lambda=-1.41757557D-02 EMin= 8.78409045D-04 Quartic linear search produced a step of 0.30502. Iteration 1 RMS(Cart)= 0.06030675 RMS(Int)= 0.00632914 Iteration 2 RMS(Cart)= 0.00626290 RMS(Int)= 0.00094616 Iteration 3 RMS(Cart)= 0.00005444 RMS(Int)= 0.00094479 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00094479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66666 0.00041 -0.00031 0.00975 0.00947 2.67613 R2 2.64046 -0.01553 0.00265 -0.01541 -0.01278 2.62768 R3 2.05453 0.00100 -0.00021 0.00058 0.00037 2.05490 R4 2.61434 -0.00740 0.00048 -0.00714 -0.00662 2.60772 R5 2.04775 0.00178 -0.00204 0.00753 0.00549 2.05324 R6 2.81373 -0.03666 0.00771 0.00851 0.01613 2.82986 R7 2.81729 -0.01471 0.01181 -0.02603 -0.01386 2.80342 R8 2.61789 -0.00673 0.00154 -0.02583 -0.02432 2.59357 R9 2.82675 -0.00688 -0.00130 -0.02074 -0.02248 2.80427 R10 2.67323 -0.00319 -0.00219 0.01212 0.00988 2.68311 R11 2.04925 0.00124 0.00079 -0.00579 -0.00499 2.04425 R12 2.05794 0.00013 0.00154 -0.00528 -0.00374 2.05419 R13 2.12227 -0.00869 0.00462 0.00154 0.00615 2.12842 R14 3.41359 -0.00875 -0.04079 0.00512 -0.03576 3.37784 R15 2.11107 -0.00545 -0.00183 0.01990 0.01806 2.12913 R16 3.58451 -0.03947 -0.00748 -0.02563 -0.03287 3.55164 R17 2.13895 -0.00964 0.00610 -0.00323 0.00287 2.14182 R18 2.06874 -0.00414 -0.00281 0.00765 0.00484 2.07358 R19 2.72143 0.02643 0.00333 0.00153 0.00486 2.72630 R20 2.64456 0.05380 -0.00908 -0.01240 -0.02148 2.62308 A1 2.11606 -0.00435 0.00126 -0.00151 -0.00025 2.11580 A2 2.06226 0.00405 0.00129 -0.01234 -0.01107 2.05119 A3 2.10486 0.00029 -0.00255 0.01381 0.01125 2.11611 A4 2.06693 0.00261 -0.00369 0.00611 0.00248 2.06941 A5 2.09010 -0.00005 0.00302 -0.01330 -0.01033 2.07977 A6 2.12605 -0.00256 0.00067 0.00705 0.00767 2.13371 A7 2.10401 0.00158 0.00361 -0.01368 -0.01024 2.09376 A8 2.24445 -0.00285 -0.00478 0.01005 0.00501 2.24946 A9 1.93371 0.00130 0.00094 0.00419 0.00548 1.93918 A10 2.08296 0.00114 -0.00271 0.01279 0.01018 2.09314 A11 1.98018 0.00533 -0.00961 -0.01173 -0.02178 1.95840 A12 2.21966 -0.00653 0.01252 -0.00069 0.01195 2.23161 A13 2.07106 0.00384 -0.00077 -0.00239 -0.00328 2.06779 A14 2.12475 -0.00272 -0.00149 0.01199 0.01052 2.13527 A15 2.08736 -0.00112 0.00226 -0.00955 -0.00727 2.08010 A16 2.12372 -0.00473 0.00268 -0.00120 0.00139 2.12511 A17 2.09683 0.00120 -0.00432 0.01460 0.01030 2.10712 A18 2.06260 0.00354 0.00165 -0.01349 -0.01181 2.05078 A19 2.00315 0.00490 -0.01086 0.00169 -0.00953 1.99362 A20 1.81607 -0.00222 -0.00358 0.00365 -0.00051 1.81556 A21 2.03512 -0.00765 -0.00050 0.03324 0.03357 2.06868 A22 1.99791 0.00154 0.00931 0.01405 0.02361 2.02152 A23 1.72200 0.00227 0.00603 -0.03784 -0.03176 1.69024 A24 1.89502 0.00110 0.00116 -0.01468 -0.01357 1.88145 A25 1.75459 0.00050 0.00035 0.01069 0.01151 1.76611 A26 1.86547 0.00352 0.00283 0.01575 0.01843 1.88390 A27 2.08803 -0.00258 -0.00536 -0.01289 -0.01898 2.06905 A28 1.91857 0.00022 -0.00192 0.02816 0.02573 1.94430 A29 2.04907 -0.00306 0.00528 -0.00902 -0.00384 2.04523 A30 1.78200 0.00212 -0.00124 -0.02568 -0.02668 1.75532 A31 1.56649 0.00291 0.00887 -0.00555 0.00348 1.56997 A32 1.69541 0.00568 0.02621 -0.02067 0.00625 1.70166 A33 2.25241 -0.01226 -0.00462 -0.08050 -0.08952 2.16289 A34 2.31825 -0.02186 -0.04270 -0.16023 -0.20309 2.11516 A35 1.88687 -0.00955 0.02721 0.10764 0.14029 2.02717 A36 1.80079 0.02622 -0.01774 0.08250 0.06835 1.86914 D1 0.00895 -0.00060 0.00351 0.00128 0.00476 0.01371 D2 3.13461 0.00028 0.00330 -0.00824 -0.00504 3.12957 D3 -3.13792 -0.00058 0.00288 -0.00659 -0.00369 3.14158 D4 -0.01226 0.00030 0.00267 -0.01611 -0.01348 -0.02575 D5 0.02037 -0.00083 -0.00291 0.00550 0.00262 0.02299 D6 -3.13102 0.00007 -0.00281 -0.00502 -0.00796 -3.13898 D7 -3.11582 -0.00086 -0.00228 0.01364 0.01144 -3.10437 D8 0.01598 0.00003 -0.00217 0.00312 0.00086 0.01684 D9 -0.05043 0.00165 0.00112 -0.00081 0.00023 -0.05020 D10 -3.13865 0.00053 0.00907 -0.01529 -0.00662 3.13792 D11 3.10744 0.00072 0.00131 0.00911 0.01052 3.11796 D12 0.01923 -0.00039 0.00927 -0.00537 0.00367 0.02289 D13 0.06514 -0.00187 -0.00655 -0.00534 -0.01187 0.05327 D14 -3.10427 -0.00422 -0.00062 0.00782 0.00709 -3.09718 D15 -3.12107 -0.00107 -0.01329 0.00705 -0.00607 -3.12714 D16 -0.00730 -0.00341 -0.00736 0.02021 0.01289 0.00560 D17 -0.45142 -0.00090 0.00255 0.01717 0.01969 -0.43172 D18 -2.64811 -0.00434 0.00050 -0.00457 -0.00387 -2.65197 D19 1.54914 0.00024 0.00192 -0.00774 -0.00585 1.54330 D20 2.73934 -0.00194 0.00983 0.00431 0.01373 2.75307 D21 0.54265 -0.00539 0.00778 -0.01743 -0.00983 0.53282 D22 -1.54329 -0.00081 0.00920 -0.02060 -0.01181 -1.55510 D23 -0.03553 0.00056 0.00725 0.01122 0.01845 -0.01708 D24 3.11050 -0.00012 0.00655 -0.00092 0.00567 3.11618 D25 3.13809 0.00303 0.00114 -0.00379 -0.00319 3.13490 D26 0.00095 0.00235 0.00044 -0.01593 -0.01597 -0.01503 D27 -0.49620 0.00486 0.00807 -0.01818 -0.00999 -0.50619 D28 -2.49898 0.00319 0.00906 -0.05908 -0.05038 -2.54936 D29 1.77476 -0.00071 0.01171 -0.03012 -0.01855 1.75621 D30 2.61496 0.00246 0.01402 -0.00355 0.01073 2.62568 D31 0.61217 0.00080 0.01501 -0.04445 -0.02967 0.58251 D32 -1.39727 -0.00311 0.01766 -0.01548 0.00217 -1.39510 D33 -0.00552 0.00054 -0.00253 -0.01192 -0.01451 -0.02002 D34 -3.13750 -0.00033 -0.00260 -0.00175 -0.00437 3.14132 D35 3.13173 0.00120 -0.00186 0.00001 -0.00209 3.12963 D36 -0.00025 0.00033 -0.00193 0.01018 0.00804 0.00779 D37 -0.71897 0.00621 -0.00481 0.00755 0.00314 -0.71583 D38 -3.04376 0.02726 0.03576 0.17326 0.20767 -2.83609 D39 1.25985 -0.00819 0.03767 0.11833 0.15436 1.41421 D40 -2.91896 0.00065 0.00558 -0.00632 0.00035 -2.91861 D41 1.03943 0.02169 0.04616 0.15939 0.20488 1.24431 D42 -0.94015 -0.01376 0.04807 0.10446 0.15157 -0.78857 D43 1.45971 -0.00355 -0.00688 0.04114 0.03523 1.49494 D44 -0.86507 0.01749 0.03369 0.20685 0.23976 -0.62531 D45 -2.84465 -0.01796 0.03560 0.15192 0.18645 -2.65820 D46 0.69335 -0.00891 0.00548 0.00628 0.01201 0.70537 D47 2.43039 -0.00169 0.05001 -0.05151 -0.00160 2.42879 D48 -1.60024 0.00589 0.00136 0.06595 0.06438 -1.53586 D49 2.65567 -0.00465 0.00815 0.03881 0.04817 2.70385 D50 -1.89047 0.00256 0.05267 -0.01898 0.03456 -1.85591 D51 0.36208 0.01014 0.00402 0.09848 0.10054 0.46262 D52 -1.60212 -0.00373 0.00857 0.02064 0.03011 -1.57201 D53 0.13492 0.00348 0.05310 -0.03715 0.01650 0.15142 D54 2.38747 0.01106 0.00445 0.08031 0.08248 2.46995 Item Value Threshold Converged? Maximum Force 0.053800 0.000450 NO RMS Force 0.010394 0.000300 NO Maximum Displacement 0.371379 0.001800 NO RMS Displacement 0.063092 0.001200 NO Predicted change in Energy=-9.764479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.341779 0.500076 -0.269466 2 6 0 -2.417856 1.527530 0.040649 3 6 0 -1.183697 1.174429 0.547029 4 6 0 -0.870234 -0.264646 0.817773 5 6 0 -1.787333 -1.236094 0.503364 6 6 0 -3.029689 -0.838225 -0.057177 7 1 0 -0.043232 3.052034 0.426307 8 1 0 -4.309079 0.797401 -0.667439 9 1 0 -2.692420 2.561493 -0.149301 10 6 0 -0.053753 2.050785 0.942024 11 6 0 0.476868 -0.442670 1.414219 12 1 0 -1.592571 -2.288492 0.660705 13 1 0 -3.744153 -1.620542 -0.300405 14 16 0 1.392999 1.031132 0.692464 15 1 0 0.901505 -1.421386 1.031602 16 1 0 0.554171 -0.599470 2.497495 17 1 0 -0.020645 2.443147 1.997664 18 8 0 2.309752 1.805981 1.492801 19 8 0 1.996706 0.831673 -0.541432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416145 0.000000 3 C 2.403900 1.379945 0.000000 4 C 2.806318 2.492178 1.497498 0.000000 5 C 2.455169 2.872157 2.485338 1.372456 0.000000 6 C 1.390509 2.445548 2.797057 2.399537 1.419843 7 H 4.228120 2.848101 2.200144 3.440573 4.629889 8 H 1.087407 2.147371 3.374180 3.893514 3.444573 9 H 2.164612 1.086529 2.164501 3.498950 3.958133 10 C 3.831908 2.583651 1.483507 2.458312 3.741831 11 C 4.278508 3.761357 2.474773 1.483955 2.566279 12 H 3.420681 3.953175 3.488828 2.154621 1.081772 13 H 2.158676 3.433036 3.884063 3.368707 2.150114 14 S 4.860602 3.897934 2.584772 2.610933 3.910319 15 H 4.836347 4.549313 3.364689 2.126694 2.746492 16 H 4.903417 4.403767 3.157724 2.227667 3.140779 17 H 4.466020 3.227210 2.250928 3.073449 4.346371 18 O 6.062242 4.953439 3.673898 3.854280 5.198011 19 O 5.355683 4.506816 3.378933 3.356888 4.436914 6 7 8 9 10 6 C 0.000000 7 H 4.928163 0.000000 8 H 2.164378 4.947433 0.000000 9 H 3.417648 2.755023 2.448279 0.000000 10 C 4.266260 1.126310 4.719019 2.900754 0.000000 11 C 3.823272 3.668709 5.364360 4.638315 2.592651 12 H 2.164241 5.565663 4.320430 5.038663 4.612637 13 H 1.087032 6.004822 2.510040 4.314903 5.351759 14 S 4.859695 2.493520 5.866657 4.443109 1.787474 15 H 4.120656 4.611984 5.912693 5.493100 3.602293 16 H 4.407653 4.240305 5.968187 5.247624 3.132556 17 H 4.903480 1.685354 5.310548 3.429555 1.126686 18 O 6.156613 2.868204 7.035111 5.318743 2.439148 19 O 5.318619 3.166681 6.307137 5.013376 2.809138 11 12 13 14 15 11 C 0.000000 12 H 2.873573 0.000000 13 H 4.705777 2.449326 0.000000 14 S 1.879447 4.464812 5.865791 0.000000 15 H 1.133401 2.666431 4.836946 2.524169 0.000000 16 H 1.097292 3.291671 5.229381 2.573060 1.716110 17 H 2.985945 5.162056 5.971533 2.386572 4.088797 18 O 2.902080 5.717099 7.183761 1.442694 3.551304 19 O 2.785395 4.905453 6.247312 1.388072 2.958069 16 17 18 19 16 H 0.000000 17 H 3.136521 0.000000 18 O 3.142876 2.468121 0.000000 19 O 3.655702 3.621266 2.277142 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 3.035283 -0.763813 -0.246664 2 6 0 1.826214 -1.469303 -0.032418 3 6 0 0.674774 -0.747661 0.207721 4 6 0 0.733901 0.745736 0.301355 5 6 0 1.921658 1.398821 0.086064 6 6 0 3.076942 0.625357 -0.202081 7 1 0 -0.907689 -2.265492 0.027066 8 1 0 3.932221 -1.349255 -0.434318 9 1 0 1.829796 -2.554500 -0.086091 10 6 0 -0.701033 -1.244395 0.455118 11 6 0 -0.587207 1.340331 0.622686 12 1 0 2.003941 2.476890 0.121083 13 1 0 4.009061 1.158788 -0.370140 14 16 0 -1.751088 0.075307 -0.137195 15 1 0 -0.658780 2.339312 0.092107 16 1 0 -0.786551 1.647075 1.657200 17 1 0 -1.006288 -1.478465 1.514104 18 8 0 -2.960083 -0.328341 0.538647 19 8 0 -2.075105 0.267126 -1.473220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4701707 0.6879290 0.6099750 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 340.7481447073 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 0.030094 -0.000633 -0.000428 Ang= 3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.600102696894E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9983 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 0.002110447 -0.007376677 0.002317651 2 6 0.008770391 -0.005668206 -0.000032710 3 6 0.004413374 -0.032953286 0.020169396 4 6 -0.006188888 0.046472189 0.002869761 5 6 -0.004125769 0.006725183 -0.003805167 6 6 -0.001816270 0.005884253 0.000438304 7 1 0.000613920 -0.010790802 -0.000368528 8 1 -0.001320158 -0.002259128 -0.001109489 9 1 0.001306269 0.000838101 0.001066547 10 6 -0.008495410 0.012812528 -0.022630638 11 6 0.030944647 -0.007791549 -0.035511546 12 1 0.001140236 -0.002478452 0.001443246 13 1 -0.001974905 0.000388669 -0.001168053 14 16 -0.025609030 0.021162341 0.068115604 15 1 0.000035551 0.010191799 0.004263089 16 1 -0.003981275 0.009750202 -0.001586436 17 1 -0.007095420 -0.008196218 -0.005497825 18 8 0.012311934 -0.008133471 0.033608215 19 8 -0.001039644 -0.028577476 -0.062581423 ------------------------------------------------------------------- Cartesian Forces: Max 0.068115604 RMS 0.018441922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059284650 RMS 0.009952481 Search for a local minimum. Step number 43 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 43 DE= -1.09D-02 DEPred=-9.76D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 4.6488D+00 1.7593D+00 Trust test= 1.11D+00 RLast= 5.86D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.01007 0.01564 0.01605 0.01793 Eigenvalues --- 0.01872 0.02037 0.02127 0.02187 0.02232 Eigenvalues --- 0.02361 0.03889 0.05047 0.05310 0.05540 Eigenvalues --- 0.06230 0.07843 0.08340 0.08689 0.09517 Eigenvalues --- 0.11366 0.15596 0.15966 0.16016 0.16065 Eigenvalues --- 0.16567 0.21065 0.21909 0.22123 0.22752 Eigenvalues --- 0.25162 0.26478 0.33082 0.34795 0.34845 Eigenvalues --- 0.34989 0.35025 0.35145 0.35380 0.35516 Eigenvalues --- 0.36756 0.37730 0.41991 0.44257 0.48947 Eigenvalues --- 0.51943 0.52375 0.59826 0.90402 1.00883 Eigenvalues --- 2.21969 RFO step: Lambda=-1.64769492D-02 EMin= 8.60820413D-04 Quartic linear search produced a step of 0.53500. Iteration 1 RMS(Cart)= 0.07203212 RMS(Int)= 0.00763526 Iteration 2 RMS(Cart)= 0.00855671 RMS(Int)= 0.00086523 Iteration 3 RMS(Cart)= 0.00013452 RMS(Int)= 0.00085633 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00085633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67613 0.00052 0.00507 -0.00713 -0.00204 2.67409 R2 2.62768 -0.01300 -0.00684 0.00356 -0.00325 2.62443 R3 2.05490 0.00096 0.00020 0.00207 0.00227 2.05717 R4 2.60772 -0.00662 -0.00354 0.00575 0.00221 2.60993 R5 2.05324 0.00028 0.00294 0.00162 0.00456 2.05780 R6 2.82986 -0.03595 0.00863 -0.04631 -0.03803 2.79183 R7 2.80342 -0.00891 -0.00742 -0.00378 -0.01154 2.79188 R8 2.59357 0.00318 -0.01301 0.01492 0.00188 2.59545 R9 2.80427 0.00189 -0.01203 -0.01257 -0.02449 2.77978 R10 2.68311 -0.00251 0.00529 -0.01058 -0.00530 2.67781 R11 2.04425 0.00283 -0.00267 0.00607 0.00340 2.04765 R12 2.05419 0.00128 -0.00200 0.00373 0.00173 2.05592 R13 2.12842 -0.00942 0.00329 -0.02227 -0.01898 2.10944 R14 3.37784 0.00003 -0.01913 0.01057 -0.00850 3.36933 R15 2.12913 -0.00821 0.00966 -0.01320 -0.00353 2.12559 R16 3.55164 -0.03643 -0.01759 -0.02343 -0.04063 3.51101 R17 2.14182 -0.01023 0.00154 -0.01013 -0.00859 2.13323 R18 2.07358 -0.00324 0.00259 -0.00138 0.00120 2.07479 R19 2.72630 0.02210 0.00260 0.01750 0.02010 2.74640 R20 2.62308 0.05928 -0.01149 0.05834 0.04685 2.66992 A1 2.11580 -0.00361 -0.00014 -0.00533 -0.00555 2.11026 A2 2.05119 0.00446 -0.00592 0.01582 0.00992 2.06111 A3 2.11611 -0.00085 0.00602 -0.01051 -0.00447 2.11164 A4 2.06941 0.00348 0.00133 -0.00277 -0.00155 2.06786 A5 2.07977 0.00010 -0.00553 0.01160 0.00610 2.08587 A6 2.13371 -0.00355 0.00410 -0.00856 -0.00443 2.12929 A7 2.09376 0.00256 -0.00548 0.01453 0.00901 2.10278 A8 2.24946 -0.00378 0.00268 -0.02979 -0.02687 2.22259 A9 1.93918 0.00128 0.00293 0.01442 0.01697 1.95616 A10 2.09314 -0.00100 0.00545 -0.00855 -0.00338 2.08976 A11 1.95840 0.00682 -0.01165 -0.01255 -0.02408 1.93432 A12 2.23161 -0.00584 0.00639 0.02112 0.02749 2.25910 A13 2.06779 0.00392 -0.00175 0.00601 0.00406 2.07185 A14 2.13527 -0.00298 0.00563 -0.01519 -0.00953 2.12574 A15 2.08010 -0.00094 -0.00389 0.00914 0.00529 2.08539 A16 2.12511 -0.00523 0.00074 -0.00261 -0.00199 2.12312 A17 2.10712 0.00066 0.00551 -0.01170 -0.00614 2.10098 A18 2.05078 0.00460 -0.00632 0.01437 0.00809 2.05888 A19 1.99362 0.00364 -0.00510 -0.01012 -0.01530 1.97832 A20 1.81556 -0.00165 -0.00027 0.00869 0.00766 1.82323 A21 2.06868 -0.00802 0.01796 -0.05493 -0.03724 2.03144 A22 2.02152 0.00218 0.01263 0.01355 0.02630 2.04782 A23 1.69024 0.00303 -0.01699 0.06619 0.04953 1.73977 A24 1.88145 0.00076 -0.00726 -0.02550 -0.03303 1.84842 A25 1.76611 0.00060 0.00616 0.04490 0.05028 1.81638 A26 1.88390 0.00379 0.00986 0.03809 0.04581 1.92971 A27 2.06905 -0.00211 -0.01016 -0.04097 -0.05123 2.01782 A28 1.94430 0.00081 0.01377 0.00586 0.01665 1.96095 A29 2.04523 -0.00505 -0.00205 -0.05861 -0.06094 1.98429 A30 1.75532 0.00277 -0.01427 0.01752 0.00453 1.75986 A31 1.56997 0.00365 0.00186 -0.01555 -0.01364 1.55634 A32 1.70166 0.01118 0.00335 0.03825 0.03694 1.73860 A33 2.16289 -0.00910 -0.04790 0.10562 0.05399 2.21688 A34 2.11516 -0.01420 -0.10865 -0.09510 -0.20329 1.91187 A35 2.02717 -0.01302 0.07506 -0.03058 0.04480 2.07196 A36 1.86914 0.01981 0.03657 0.01572 0.04935 1.91849 D1 0.01371 -0.00104 0.00254 0.00810 0.01072 0.02443 D2 3.12957 0.00027 -0.00270 0.01950 0.01676 -3.13686 D3 3.14158 -0.00075 -0.00197 0.00652 0.00467 -3.13693 D4 -0.02575 0.00056 -0.00721 0.01792 0.01071 -0.01504 D5 0.02299 -0.00104 0.00140 -0.01547 -0.01390 0.00909 D6 -3.13898 0.00038 -0.00426 -0.01161 -0.01585 3.12835 D7 -3.10437 -0.00138 0.00612 -0.01404 -0.00778 -3.11216 D8 0.01684 0.00004 0.00046 -0.01019 -0.00974 0.00711 D9 -0.05020 0.00231 0.00012 0.01536 0.01536 -0.03484 D10 3.13792 0.00031 -0.00354 0.03984 0.03595 -3.10932 D11 3.11796 0.00090 0.00563 0.00328 0.00900 3.12696 D12 0.02289 -0.00110 0.00196 0.02775 0.02959 0.05248 D13 0.05327 -0.00235 -0.00635 -0.03449 -0.04061 0.01266 D14 -3.09718 -0.00498 0.00379 -0.03197 -0.02814 -3.12532 D15 -3.12714 -0.00082 -0.00325 -0.05605 -0.05936 3.09669 D16 0.00560 -0.00345 0.00690 -0.05353 -0.04690 -0.04130 D17 -0.43172 -0.00184 0.01054 0.00812 0.01874 -0.41298 D18 -2.65197 -0.00577 -0.00207 -0.00911 -0.01053 -2.66251 D19 1.54330 -0.00070 -0.00313 0.04974 0.04655 1.58984 D20 2.75307 -0.00374 0.00735 0.03072 0.03795 2.79102 D21 0.53282 -0.00767 -0.00526 0.01349 0.00868 0.54150 D22 -1.55510 -0.00259 -0.00632 0.07235 0.06576 -1.48934 D23 -0.01708 0.00048 0.00987 0.02782 0.03759 0.02051 D24 3.11618 -0.00002 0.00304 0.02089 0.02403 3.14021 D25 3.13490 0.00349 -0.00171 0.02509 0.02284 -3.12545 D26 -0.01503 0.00299 -0.00855 0.01816 0.00927 -0.00575 D27 -0.50619 0.00610 -0.00534 0.05539 0.05083 -0.45536 D28 -2.54936 0.00345 -0.02695 0.01320 -0.01524 -2.56460 D29 1.75621 -0.00163 -0.00992 -0.01308 -0.02261 1.73360 D30 2.62568 0.00325 0.00574 0.05794 0.06461 2.69029 D31 0.58251 0.00060 -0.01587 0.01575 -0.00146 0.58105 D32 -1.39510 -0.00448 0.00116 -0.01052 -0.00883 -1.40394 D33 -0.02002 0.00106 -0.00776 -0.00379 -0.01156 -0.03159 D34 3.14132 -0.00027 -0.00234 -0.00724 -0.00950 3.13182 D35 3.12963 0.00155 -0.00112 0.00304 0.00176 3.13139 D36 0.00779 0.00022 0.00430 -0.00041 0.00382 0.01161 D37 -0.71583 0.00843 0.00168 0.03100 0.03251 -0.68332 D38 -2.83609 0.02134 0.11110 0.12657 0.23840 -2.59769 D39 1.41421 -0.00911 0.08258 0.02401 0.10542 1.51963 D40 -2.91861 0.00355 0.00019 0.02831 0.02840 -2.89021 D41 1.24431 0.01647 0.10961 0.12387 0.23430 1.47861 D42 -0.78857 -0.01399 0.08109 0.02131 0.10132 -0.68725 D43 1.49494 -0.00164 0.01885 -0.04307 -0.02407 1.47087 D44 -0.62531 0.01128 0.12827 0.05250 0.18182 -0.44349 D45 -2.65820 -0.01918 0.09975 -0.05006 0.04884 -2.60936 D46 0.70537 -0.01205 0.00643 -0.04600 -0.04029 0.66508 D47 2.42879 0.00198 -0.00085 -0.01944 -0.01994 2.40885 D48 -1.53586 0.00145 0.03444 -0.14899 -0.11577 -1.65163 D49 2.70385 -0.00708 0.02577 0.02331 0.04942 2.75327 D50 -1.85591 0.00695 0.01849 0.04987 0.06977 -1.78614 D51 0.46262 0.00642 0.05379 -0.07968 -0.02606 0.43656 D52 -1.57201 -0.00624 0.01611 0.01127 0.02697 -1.54503 D53 0.15142 0.00780 0.00883 0.03782 0.04732 0.19874 D54 2.46995 0.00727 0.04413 -0.09173 -0.04850 2.42145 Item Value Threshold Converged? Maximum Force 0.059285 0.000450 NO RMS Force 0.009952 0.000300 NO Maximum Displacement 0.397388 0.001800 NO RMS Displacement 0.075708 0.001200 NO Predicted change in Energy=-1.162226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.352541 0.499117 -0.260114 2 6 0 -2.409383 1.516911 0.017317 3 6 0 -1.172794 1.151728 0.512262 4 6 0 -0.864250 -0.266945 0.785766 5 6 0 -1.809171 -1.230796 0.531833 6 6 0 -3.055596 -0.835018 -0.013853 7 1 0 -0.102768 3.043533 0.402021 8 1 0 -4.323626 0.793682 -0.654187 9 1 0 -2.667821 2.556091 -0.180450 10 6 0 -0.063769 2.046466 0.902412 11 6 0 0.496546 -0.411655 1.325325 12 1 0 -1.618104 -2.280891 0.718692 13 1 0 -3.791735 -1.609417 -0.218885 14 16 0 1.405620 1.065991 0.660406 15 1 0 0.955582 -1.385996 0.987306 16 1 0 0.565854 -0.518268 2.415866 17 1 0 -0.041301 2.375297 1.977854 18 8 0 2.247309 1.628615 1.703090 19 8 0 2.147509 0.925711 -0.533788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415068 0.000000 3 C 2.402865 1.381116 0.000000 4 C 2.805763 2.481953 1.477375 0.000000 5 C 2.449851 2.859174 2.466127 1.373451 0.000000 6 C 1.388789 2.439289 2.787275 2.400853 1.417036 7 H 4.180131 2.792677 2.176243 3.418535 4.604189 8 H 1.088609 2.153672 3.378837 3.894313 3.439134 9 H 2.169408 1.088943 2.164992 3.486541 3.947802 10 C 3.815989 2.562368 1.477399 2.450764 3.731515 11 C 4.261290 3.724873 2.427331 1.470997 2.572343 12 H 3.419763 3.942252 3.467534 2.151459 1.083569 13 H 2.154184 3.426458 3.875222 3.373681 2.153484 14 S 4.879425 3.895015 2.584089 2.635288 3.953055 15 H 4.865144 4.548708 3.345997 2.145853 2.806314 16 H 4.852809 4.329784 3.071725 2.183022 3.114164 17 H 4.415072 3.191919 2.219315 3.013264 4.268519 18 O 6.040551 4.953695 3.652752 3.757184 5.099324 19 O 5.523353 4.628013 3.488512 3.497763 4.630485 6 7 8 9 10 6 C 0.000000 7 H 4.892372 0.000000 8 H 2.161154 4.898270 0.000000 9 H 3.417271 2.675138 2.464185 0.000000 10 C 4.253648 1.116269 4.705194 2.865902 0.000000 11 C 3.819731 3.626292 5.348398 4.592177 2.556397 12 H 2.166462 5.544909 4.319449 5.030582 4.601709 13 H 1.087949 5.970255 2.499456 4.314640 5.340460 14 S 4.896010 2.500534 5.884434 4.418184 1.782975 15 H 4.170785 4.591666 5.942687 5.480215 3.581631 16 H 4.372502 4.145969 5.920596 5.162285 3.043818 17 H 4.833115 1.712766 5.269483 3.404345 1.124816 18 O 6.094111 3.036056 7.030722 5.344758 2.481283 19 O 5.517500 3.228724 6.473602 5.096115 2.865050 11 12 13 14 15 11 C 0.000000 12 H 2.886831 0.000000 13 H 4.712597 2.460609 0.000000 14 S 1.857948 4.510867 5.911299 0.000000 15 H 1.128854 2.738038 4.903247 2.514287 0.000000 16 H 1.097929 3.279773 5.207792 2.509327 1.716282 17 H 2.912418 5.074632 5.896555 2.354470 4.015257 18 O 2.714882 5.585222 7.116804 1.453333 3.356901 19 O 2.823213 5.102044 6.465343 1.412862 3.013040 16 17 18 19 16 H 0.000000 17 H 2.988848 0.000000 18 O 2.818590 2.422967 0.000000 19 O 3.645156 3.633254 2.346839 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 3.059944 -0.739688 -0.226672 2 6 0 1.848589 -1.443912 -0.028919 3 6 0 0.692435 -0.718879 0.183485 4 6 0 0.734043 0.756574 0.246289 5 6 0 1.929054 1.412152 0.077372 6 6 0 3.094322 0.647876 -0.179581 7 1 0 -0.811920 -2.287245 0.068683 8 1 0 3.966631 -1.317317 -0.397940 9 1 0 1.848557 -2.532214 -0.066288 10 6 0 -0.661493 -1.247995 0.447349 11 6 0 -0.605908 1.307223 0.501526 12 1 0 1.997777 2.492861 0.115678 13 1 0 4.032675 1.180070 -0.320634 14 16 0 -1.760506 0.014317 -0.167256 15 1 0 -0.730512 2.302926 -0.015544 16 1 0 -0.813298 1.587918 1.542510 17 1 0 -0.937907 -1.398293 1.527264 18 8 0 -2.873340 -0.165029 0.750138 19 8 0 -2.242886 0.152795 -1.487979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4951955 0.6770933 0.6065915 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 340.6412627803 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.018608 -0.006369 -0.003913 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.720835936909E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9979 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 0.001329171 -0.002968987 0.001895973 2 6 0.004581873 -0.004657220 -0.001455919 3 6 -0.003418449 -0.025470835 0.015002128 4 6 -0.008754067 0.040893519 -0.001646553 5 6 -0.002802712 0.001927582 -0.004976642 6 6 -0.001785328 0.002606714 0.001248957 7 1 0.001815967 -0.006014520 -0.000573030 8 1 -0.000523598 -0.001644690 -0.000738846 9 1 0.001017942 -0.000557922 0.001094135 10 6 0.000525065 0.017136631 -0.025407730 11 6 0.031057590 -0.015933478 -0.029955152 12 1 0.000592880 -0.001967102 0.001152681 13 1 -0.001276161 -0.000027965 -0.000907103 14 16 -0.005957292 0.002722348 0.068986869 15 1 -0.001795094 0.008841453 0.002413808 16 1 -0.001304232 0.006871113 0.001692521 17 1 -0.006400771 -0.004160827 -0.003490098 18 8 0.004043316 -0.005833224 0.011433514 19 8 -0.010946099 -0.011762589 -0.035769512 ------------------------------------------------------------------- Cartesian Forces: Max 0.068986869 RMS 0.014858045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027147298 RMS 0.006710441 Search for a local minimum. Step number 44 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 43 44 DE= -1.21D-02 DEPred=-1.16D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 4.6488D+00 1.6642D+00 Trust test= 1.04D+00 RLast= 5.55D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.01006 0.01555 0.01623 0.01811 Eigenvalues --- 0.01842 0.02043 0.02134 0.02199 0.02334 Eigenvalues --- 0.02438 0.03917 0.04890 0.05386 0.05952 Eigenvalues --- 0.06365 0.08074 0.08844 0.09318 0.10299 Eigenvalues --- 0.11787 0.15600 0.15970 0.16016 0.16064 Eigenvalues --- 0.16580 0.21196 0.22001 0.22223 0.22550 Eigenvalues --- 0.24687 0.26056 0.33183 0.34809 0.34846 Eigenvalues --- 0.34984 0.35052 0.35144 0.35378 0.35430 Eigenvalues --- 0.36697 0.37714 0.42133 0.44189 0.48505 Eigenvalues --- 0.52228 0.54058 0.59890 0.79219 0.97289 Eigenvalues --- 1.84731 RFO step: Lambda=-9.51321447D-03 EMin= 7.39925135D-04 Quartic linear search produced a step of 0.28190. Iteration 1 RMS(Cart)= 0.07606741 RMS(Int)= 0.00405524 Iteration 2 RMS(Cart)= 0.00464373 RMS(Int)= 0.00101416 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00101410 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67409 -0.00015 -0.00057 -0.00002 -0.00038 2.67371 R2 2.62443 -0.00769 -0.00092 -0.00083 -0.00137 2.62306 R3 2.05717 0.00029 0.00064 0.00011 0.00075 2.05793 R4 2.60993 -0.00343 0.00062 0.00190 0.00236 2.61229 R5 2.05780 -0.00097 0.00129 -0.00370 -0.00242 2.05539 R6 2.79183 -0.02308 -0.01072 -0.00225 -0.01297 2.77886 R7 2.79188 0.00160 -0.00325 0.01179 0.00893 2.80081 R8 2.59545 0.00500 0.00053 0.01721 0.01754 2.61298 R9 2.77978 0.01016 -0.00690 0.02045 0.01351 2.79329 R10 2.67781 -0.00198 -0.00150 -0.00202 -0.00334 2.67447 R11 2.04765 0.00221 0.00096 0.00365 0.00461 2.05226 R12 2.05592 0.00105 0.00049 0.00216 0.00265 2.05858 R13 2.10944 -0.00518 -0.00535 -0.00553 -0.01088 2.09857 R14 3.36933 0.00123 -0.00240 -0.02676 -0.02973 3.33960 R15 2.12559 -0.00468 -0.00100 0.00233 0.00133 2.12693 R16 3.51101 -0.02715 -0.01145 0.00304 -0.00844 3.50257 R17 2.13323 -0.00908 -0.00242 -0.01285 -0.01528 2.11795 R18 2.07479 0.00093 0.00034 0.01223 0.01257 2.08735 R19 2.74640 0.00829 0.00567 -0.02027 -0.01460 2.73180 R20 2.66992 0.02565 0.01321 0.01610 0.02931 2.69923 A1 2.11026 -0.00202 -0.00156 0.00172 0.00026 2.11052 A2 2.06111 0.00280 0.00280 0.00394 0.00668 2.06779 A3 2.11164 -0.00076 -0.00126 -0.00561 -0.00692 2.10472 A4 2.06786 0.00343 -0.00044 0.01218 0.01128 2.07913 A5 2.08587 -0.00057 0.00172 -0.00528 -0.00336 2.08251 A6 2.12929 -0.00284 -0.00125 -0.00672 -0.00777 2.12152 A7 2.10278 0.00056 0.00254 -0.01158 -0.00890 2.09387 A8 2.22259 -0.00176 -0.00757 -0.00574 -0.01167 2.21092 A9 1.95616 0.00137 0.00478 0.01824 0.02114 1.97730 A10 2.08976 -0.00073 -0.00095 0.00028 -0.00041 2.08935 A11 1.93432 0.00932 -0.00679 0.04394 0.03491 1.96923 A12 2.25910 -0.00858 0.00775 -0.04416 -0.03455 2.22455 A13 2.07185 0.00293 0.00114 0.00691 0.00752 2.07937 A14 2.12574 -0.00193 -0.00269 -0.00303 -0.00546 2.12028 A15 2.08539 -0.00100 0.00149 -0.00374 -0.00200 2.08339 A16 2.12312 -0.00407 -0.00056 -0.00887 -0.00936 2.11376 A17 2.10098 0.00093 -0.00173 0.00537 0.00359 2.10458 A18 2.05888 0.00317 0.00228 0.00363 0.00587 2.06475 A19 1.97832 0.00376 -0.00431 0.02419 0.02083 1.99915 A20 1.82323 -0.00546 0.00216 0.00245 0.00093 1.82416 A21 2.03144 -0.00435 -0.01050 -0.04203 -0.05198 1.97947 A22 2.04782 0.00436 0.00741 0.00700 0.01530 2.06311 A23 1.73977 0.00106 0.01396 0.00317 0.01703 1.75680 A24 1.84842 0.00075 -0.00931 0.00069 -0.00855 1.83988 A25 1.81638 -0.00572 0.01417 -0.02060 -0.01093 1.80546 A26 1.92971 0.00339 0.01291 0.00605 0.01930 1.94901 A27 2.01782 0.00205 -0.01444 0.00917 -0.00720 2.01062 A28 1.96095 0.00390 0.00469 0.05604 0.06038 2.02132 A29 1.98429 -0.00419 -0.01718 -0.05239 -0.06839 1.91590 A30 1.75986 0.00142 0.00128 0.00769 0.01017 1.77003 A31 1.55634 0.01128 -0.00384 0.07656 0.07040 1.62673 A32 1.73860 0.00840 0.01041 -0.00117 0.01250 1.75111 A33 2.21688 -0.01657 0.01522 -0.07153 -0.05821 2.15867 A34 1.91187 -0.00276 -0.05731 -0.03003 -0.08744 1.82443 A35 2.07196 -0.01139 0.01263 0.00760 0.02235 2.09431 A36 1.91849 0.01222 0.01391 0.01848 0.02980 1.94829 D1 0.02443 -0.00146 0.00302 -0.00839 -0.00526 0.01917 D2 -3.13686 -0.00024 0.00472 0.00166 0.00658 -3.13028 D3 -3.13693 -0.00077 0.00132 -0.00554 -0.00422 -3.14115 D4 -0.01504 0.00044 0.00302 0.00452 0.00762 -0.00742 D5 0.00909 -0.00080 -0.00392 -0.00640 -0.01035 -0.00125 D6 3.12835 0.00085 -0.00447 0.00069 -0.00387 3.12449 D7 -3.11216 -0.00154 -0.00219 -0.00944 -0.01157 -3.12372 D8 0.00711 0.00010 -0.00274 -0.00236 -0.00509 0.00202 D9 -0.03484 0.00262 0.00433 0.01552 0.01993 -0.01492 D10 -3.10932 -0.00096 0.01013 -0.00367 0.00673 -3.10259 D11 3.12696 0.00134 0.00254 0.00518 0.00776 3.13472 D12 0.05248 -0.00224 0.00834 -0.01402 -0.00544 0.04704 D13 0.01266 -0.00178 -0.01145 -0.00813 -0.01971 -0.00705 D14 -3.12532 -0.00500 -0.00793 -0.02549 -0.03378 3.12408 D15 3.09669 0.00119 -0.01673 0.00765 -0.00922 3.08747 D16 -0.04130 -0.00204 -0.01322 -0.00971 -0.02328 -0.06458 D17 -0.41298 -0.00261 0.00528 -0.03883 -0.03376 -0.44674 D18 -2.66251 -0.00660 -0.00297 -0.06613 -0.06919 -2.73170 D19 1.58984 -0.00148 0.01312 -0.04621 -0.03313 1.55672 D20 2.79102 -0.00593 0.01070 -0.05579 -0.04532 2.74570 D21 0.54150 -0.00992 0.00245 -0.08308 -0.08075 0.46074 D22 -1.48934 -0.00480 0.01854 -0.06317 -0.04469 -1.53403 D23 0.02051 -0.00040 0.01060 -0.00668 0.00421 0.02472 D24 3.14021 -0.00044 0.00677 0.00057 0.00760 -3.13538 D25 -3.12545 0.00355 0.00644 0.01456 0.02072 -3.10473 D26 -0.00575 0.00351 0.00261 0.02182 0.02411 0.01836 D27 -0.45536 0.00792 0.01433 0.09883 0.11260 -0.34275 D28 -2.56460 0.00490 -0.00430 0.04133 0.03631 -2.52829 D29 1.73360 -0.00051 -0.00637 0.02169 0.01448 1.74807 D30 2.69029 0.00427 0.01821 0.07916 0.09710 2.78740 D31 0.58105 0.00125 -0.00041 0.02166 0.02082 0.60186 D32 -1.40394 -0.00416 -0.00249 0.00202 -0.00102 -1.40496 D33 -0.03159 0.00172 -0.00326 0.01400 0.01063 -0.02096 D34 3.13182 0.00014 -0.00268 0.00706 0.00431 3.13613 D35 3.13139 0.00177 0.00049 0.00691 0.00735 3.13874 D36 0.01161 0.00018 0.00108 -0.00004 0.00104 0.01264 D37 -0.68332 0.00860 0.00916 0.10554 0.11567 -0.56765 D38 -2.59769 0.00905 0.06720 0.12271 0.19034 -2.40735 D39 1.51963 -0.00534 0.02972 0.14841 0.17677 1.69640 D40 -2.89021 0.00510 0.00801 0.06649 0.07563 -2.81458 D41 1.47861 0.00555 0.06605 0.08366 0.15030 1.62891 D42 -0.68725 -0.00884 0.02856 0.10936 0.13673 -0.55052 D43 1.47087 0.00116 -0.00679 0.05870 0.05266 1.52353 D44 -0.44349 0.00161 0.05125 0.07586 0.12733 -0.31616 D45 -2.60936 -0.01278 0.01377 0.10156 0.11376 -2.49560 D46 0.66508 -0.01191 -0.01136 -0.12072 -0.13185 0.53323 D47 2.40885 0.00092 -0.00562 -0.09599 -0.10340 2.30545 D48 -1.65163 0.00591 -0.03263 -0.09182 -0.12513 -1.77676 D49 2.75327 -0.00933 0.01393 -0.09687 -0.08192 2.67135 D50 -1.78614 0.00351 0.01967 -0.07214 -0.05347 -1.83961 D51 0.43656 0.00849 -0.00735 -0.06797 -0.07519 0.36137 D52 -1.54503 -0.00764 0.00760 -0.08377 -0.07627 -1.62130 D53 0.19874 0.00519 0.01334 -0.05905 -0.04782 0.15092 D54 2.42145 0.01018 -0.01367 -0.05487 -0.06955 2.35190 Item Value Threshold Converged? Maximum Force 0.027147 0.000450 NO RMS Force 0.006710 0.000300 NO Maximum Displacement 0.347339 0.001800 NO RMS Displacement 0.075739 0.001200 NO Predicted change in Energy=-6.583440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.364904 0.497556 -0.234328 2 6 0 -2.405053 1.509685 0.002572 3 6 0 -1.159501 1.155740 0.486564 4 6 0 -0.853723 -0.255243 0.765895 5 6 0 -1.819113 -1.221388 0.550184 6 6 0 -3.078528 -0.833931 0.033714 7 1 0 -0.071463 3.047297 0.298249 8 1 0 -4.342538 0.788206 -0.616026 9 1 0 -2.660922 2.545874 -0.206847 10 6 0 -0.051288 2.075810 0.835879 11 6 0 0.526888 -0.457137 1.253816 12 1 0 -1.626260 -2.270887 0.752104 13 1 0 -3.827188 -1.606885 -0.135817 14 16 0 1.405042 1.082429 0.711626 15 1 0 0.959851 -1.422166 0.883159 16 1 0 0.626243 -0.578618 2.347189 17 1 0 -0.082667 2.428481 1.904259 18 8 0 2.121398 1.524423 1.886894 19 8 0 2.249288 1.054913 -0.440212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414864 0.000000 3 C 2.411783 1.382363 0.000000 4 C 2.805919 2.470679 1.470509 0.000000 5 C 2.441249 2.846395 2.467767 1.382731 0.000000 6 C 1.388062 2.438663 2.801166 2.412618 1.415270 7 H 4.198997 2.810217 2.190268 3.425988 4.619461 8 H 1.089008 2.158019 3.388586 3.894909 3.430188 9 H 2.166091 1.087664 2.160453 3.472528 3.933700 10 C 3.823125 2.560295 1.482122 2.466295 3.752112 11 C 4.274583 3.745701 2.456411 1.478146 2.565716 12 H 3.414705 3.932053 3.468450 2.158662 1.086007 13 H 2.156869 3.428502 3.890502 3.388437 2.156749 14 S 4.897887 3.898991 2.575443 2.625706 3.965957 15 H 4.861854 4.549040 3.360735 2.159748 2.806034 16 H 4.873565 4.364286 3.107861 2.189832 3.101959 17 H 4.367506 3.139121 2.188447 3.015423 4.262665 18 O 5.971060 4.903024 3.586244 3.643514 4.985369 19 O 5.645546 4.697421 3.533966 3.577692 4.765955 6 7 8 9 10 6 C 0.000000 7 H 4.916945 0.000000 8 H 2.156667 4.917466 0.000000 9 H 3.413993 2.685488 2.466710 0.000000 10 C 4.274839 1.110513 4.709648 2.849286 0.000000 11 C 3.824872 3.681330 5.362695 4.616681 2.631498 12 H 2.165643 5.559357 4.313699 5.019093 4.623995 13 H 1.089352 5.996273 2.496527 4.314003 5.363195 14 S 4.922845 2.492318 5.906260 4.417842 1.767241 15 H 4.168463 4.624049 5.937056 5.481191 3.641494 16 H 4.375235 4.222820 5.944547 5.204902 3.128753 17 H 4.808062 1.721141 5.214293 3.334359 1.125521 18 O 6.002945 3.106699 6.970588 5.319558 2.475727 19 O 5.672563 3.146554 6.599562 5.136885 2.821929 11 12 13 14 15 11 C 0.000000 12 H 2.859623 0.000000 13 H 4.712852 2.464424 0.000000 14 S 1.853481 4.520526 5.943635 0.000000 15 H 1.120770 2.724971 4.897772 2.549631 0.000000 16 H 1.104579 3.237566 5.201509 2.457778 1.722281 17 H 3.020170 5.078799 5.870905 2.333989 4.117885 18 O 2.621036 5.453170 7.020122 1.445606 3.322508 19 O 2.850034 5.244276 6.640887 1.428370 3.090288 16 17 18 19 16 H 0.000000 17 H 3.121119 0.000000 18 O 2.621096 2.382336 0.000000 19 O 3.615565 3.580677 2.377439 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 3.075669 -0.736323 -0.178884 2 6 0 1.856693 -1.434271 -0.009159 3 6 0 0.687931 -0.715775 0.160209 4 6 0 0.725720 0.754101 0.181062 5 6 0 1.934332 1.410655 0.039143 6 6 0 3.112672 0.651031 -0.154449 7 1 0 -0.816742 -2.300152 0.008602 8 1 0 3.989923 -1.312858 -0.311869 9 1 0 1.859401 -2.521853 -0.022270 10 6 0 -0.665944 -1.270604 0.396585 11 6 0 -0.612333 1.359881 0.347072 12 1 0 1.996262 2.494764 0.056005 13 1 0 4.056596 1.182425 -0.269845 14 16 0 -1.766722 -0.001594 -0.152087 15 1 0 -0.707894 2.316505 -0.229005 16 1 0 -0.852362 1.696585 1.371333 17 1 0 -0.903277 -1.422000 1.486332 18 8 0 -2.755790 -0.043029 0.901386 19 8 0 -2.374560 0.015519 -1.444557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4973775 0.6757149 0.6030614 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 340.5033917452 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.022278 -0.005634 -0.000729 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.793223848329E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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 0.001433708 -0.000724241 0.001631392 2 6 0.001983291 -0.004325419 -0.000835545 3 6 -0.001951140 -0.024530478 0.010873692 4 6 -0.008740779 0.028698389 -0.002575465 5 6 0.000710165 0.005062496 -0.003376216 6 6 0.000742982 0.001276044 0.001833299 7 1 0.001205473 -0.005007630 -0.001945207 8 1 -0.000213344 -0.000825337 -0.000574086 9 1 0.000725313 0.000367635 0.000545588 10 6 -0.004570850 0.008613247 -0.017827539 11 6 0.017942206 -0.001061370 -0.025887260 12 1 0.000810342 -0.000574043 0.000851594 13 1 -0.000607231 0.000522044 -0.000663974 14 16 0.003109812 -0.010457951 0.047510898 15 1 -0.000436239 0.009067263 0.000482698 16 1 -0.002310093 0.003590170 0.000606314 17 1 -0.005498124 -0.000851297 -0.002200824 18 8 0.009973827 -0.000667919 0.014001291 19 8 -0.014309320 -0.008171603 -0.022450651 ------------------------------------------------------------------- Cartesian Forces: Max 0.047510898 RMS 0.010864538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025805557 RMS 0.005587415 Search for a local minimum. Step number 45 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 45 DE= -7.24D-03 DEPred=-6.58D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 4.6488D+00 1.6835D+00 Trust test= 1.10D+00 RLast= 5.61D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00990 0.01610 0.01655 0.01830 Eigenvalues --- 0.01915 0.02045 0.02138 0.02203 0.02367 Eigenvalues --- 0.02939 0.03688 0.04856 0.05318 0.06094 Eigenvalues --- 0.06367 0.07898 0.08521 0.09307 0.10533 Eigenvalues --- 0.11700 0.15694 0.15743 0.16018 0.16059 Eigenvalues --- 0.16401 0.17709 0.21656 0.22026 0.22630 Eigenvalues --- 0.24299 0.26141 0.32568 0.34545 0.34821 Eigenvalues --- 0.34892 0.35051 0.35096 0.35277 0.35490 Eigenvalues --- 0.36885 0.37644 0.42051 0.44423 0.45462 Eigenvalues --- 0.50604 0.52289 0.60072 0.67451 0.96812 Eigenvalues --- 1.61156 RFO step: Lambda=-7.79239592D-03 EMin= 1.05114844D-03 Quartic linear search produced a step of 0.65039. Iteration 1 RMS(Cart)= 0.06146265 RMS(Int)= 0.00240331 Iteration 2 RMS(Cart)= 0.00275118 RMS(Int)= 0.00116985 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00116985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67371 -0.00273 -0.00025 -0.00648 -0.00657 2.66714 R2 2.62306 -0.00531 -0.00089 0.00338 0.00290 2.62596 R3 2.05793 0.00017 0.00049 -0.00082 -0.00033 2.05760 R4 2.61229 -0.00266 0.00153 0.00718 0.00845 2.62074 R5 2.05539 0.00007 -0.00157 0.00052 -0.00105 2.05433 R6 2.77886 -0.02402 -0.00844 -0.04940 -0.05762 2.72124 R7 2.80081 -0.00011 0.00580 -0.00098 0.00465 2.80545 R8 2.61298 -0.00261 0.01141 -0.00303 0.00821 2.62120 R9 2.79329 0.00445 0.00879 -0.00170 0.00778 2.80107 R10 2.67447 -0.00269 -0.00217 -0.00572 -0.00763 2.66685 R11 2.05226 0.00086 0.00300 0.00194 0.00494 2.05719 R12 2.05858 0.00015 0.00173 -0.00152 0.00021 2.05879 R13 2.09857 -0.00346 -0.00707 -0.01258 -0.01965 2.07891 R14 3.33960 0.00674 -0.01934 0.06954 0.04963 3.38923 R15 2.12693 -0.00220 0.00087 0.00053 0.00140 2.12832 R16 3.50257 -0.02581 -0.00549 -0.03606 -0.04189 3.46068 R17 2.11795 -0.00814 -0.00994 -0.03166 -0.04159 2.07635 R18 2.08735 0.00000 0.00817 0.01801 0.02618 2.11353 R19 2.73180 0.01612 -0.00950 -0.00541 -0.01490 2.71689 R20 2.69923 0.00980 0.01906 0.02400 0.04306 2.74229 A1 2.11052 -0.00294 0.00017 -0.00480 -0.00459 2.10593 A2 2.06779 0.00234 0.00434 -0.00017 0.00412 2.07191 A3 2.10472 0.00061 -0.00450 0.00516 0.00060 2.10532 A4 2.07913 0.00122 0.00733 0.00456 0.01122 2.09036 A5 2.08251 0.00034 -0.00219 -0.00236 -0.00428 2.07822 A6 2.12152 -0.00156 -0.00505 -0.00215 -0.00693 2.11459 A7 2.09387 0.00223 -0.00579 -0.00401 -0.00947 2.08440 A8 2.21092 -0.00224 -0.00759 -0.00029 -0.00568 2.20524 A9 1.97730 0.00014 0.01375 0.00527 0.01607 1.99337 A10 2.08935 0.00014 -0.00026 0.01115 0.01102 2.10037 A11 1.96923 0.00584 0.02271 0.02096 0.04165 2.01088 A12 2.22455 -0.00601 -0.02247 -0.03203 -0.05269 2.17186 A13 2.07937 0.00219 0.00489 0.00113 0.00556 2.08493 A14 2.12028 -0.00197 -0.00355 -0.00287 -0.00626 2.11401 A15 2.08339 -0.00021 -0.00130 0.00199 0.00085 2.08425 A16 2.11376 -0.00280 -0.00609 -0.00752 -0.01347 2.10029 A17 2.10458 0.00042 0.00234 0.00519 0.00742 2.11200 A18 2.06475 0.00240 0.00382 0.00243 0.00614 2.07088 A19 1.99915 0.00085 0.01355 0.00302 0.01869 2.01784 A20 1.82416 -0.00270 0.00060 -0.00237 -0.00697 1.81718 A21 1.97947 -0.00253 -0.03381 -0.01693 -0.04967 1.92980 A22 2.06311 0.00265 0.00995 -0.02180 -0.01082 2.05230 A23 1.75680 0.00079 0.01108 0.00960 0.02026 1.77706 A24 1.83988 0.00092 -0.00556 0.02981 0.02535 1.86523 A25 1.80546 0.00027 -0.00711 0.00647 -0.00578 1.79968 A26 1.94901 0.00102 0.01255 0.00598 0.01869 1.96770 A27 2.01062 -0.00044 -0.00468 -0.02108 -0.02846 1.98216 A28 2.02132 -0.00065 0.03927 0.00599 0.04650 2.06783 A29 1.91590 -0.00266 -0.04448 -0.01960 -0.06444 1.85146 A30 1.77003 0.00229 0.00661 0.02017 0.02844 1.79847 A31 1.62673 0.00320 0.04579 -0.00360 0.03827 1.66500 A32 1.75111 0.00951 0.00813 -0.03932 -0.02840 1.72271 A33 2.15867 -0.01068 -0.03786 0.04775 0.01029 2.16897 A34 1.82443 0.00217 -0.05687 0.06359 0.00787 1.83231 A35 2.09431 -0.00872 0.01453 -0.10104 -0.08393 2.01038 A36 1.94829 0.00729 0.01938 0.03934 0.05760 2.00590 D1 0.01917 -0.00124 -0.00342 -0.01290 -0.01619 0.00298 D2 -3.13028 -0.00045 0.00428 -0.00612 -0.00185 -3.13213 D3 -3.14115 -0.00053 -0.00274 -0.00130 -0.00392 3.13811 D4 -0.00742 0.00026 0.00496 0.00547 0.01041 0.00300 D5 -0.00125 -0.00054 -0.00673 0.00035 -0.00627 -0.00753 D6 3.12449 0.00080 -0.00252 0.00772 0.00512 3.12961 D7 -3.12372 -0.00128 -0.00752 -0.01143 -0.01881 3.14065 D8 0.00202 0.00006 -0.00331 -0.00406 -0.00741 -0.00539 D9 -0.01492 0.00203 0.01296 0.01041 0.02306 0.00815 D10 -3.10259 -0.00113 0.00438 -0.01353 -0.00927 -3.11187 D11 3.13472 0.00121 0.00504 0.00347 0.00841 -3.14006 D12 0.04704 -0.00194 -0.00354 -0.02046 -0.02393 0.02311 D13 -0.00705 -0.00118 -0.01282 0.00432 -0.00804 -0.01509 D14 3.12408 -0.00408 -0.02197 0.01153 -0.01003 3.11405 D15 3.08747 0.00149 -0.00600 0.02510 0.01998 3.10745 D16 -0.06458 -0.00141 -0.01514 0.03231 0.01798 -0.04660 D17 -0.44674 -0.00251 -0.02196 -0.05815 -0.07993 -0.52667 D18 -2.73170 -0.00441 -0.04500 -0.02954 -0.07354 -2.80524 D19 1.55672 -0.00269 -0.02155 -0.05551 -0.07640 1.48032 D20 2.74570 -0.00555 -0.02948 -0.08048 -0.11017 2.63553 D21 0.46074 -0.00744 -0.05252 -0.05188 -0.10378 0.35696 D22 -1.53403 -0.00572 -0.02907 -0.07785 -0.10664 -1.64067 D23 0.02472 -0.00052 0.00274 -0.01663 -0.01408 0.01064 D24 -3.13538 -0.00048 0.00495 -0.00048 0.00443 -3.13095 D25 -3.10473 0.00276 0.01347 -0.02541 -0.01256 -3.11729 D26 0.01836 0.00280 0.01568 -0.00925 0.00595 0.02430 D27 -0.34275 0.00486 0.07324 -0.01172 0.06192 -0.28083 D28 -2.52829 0.00489 0.02362 -0.02668 -0.00296 -2.53125 D29 1.74807 0.00152 0.00941 -0.04297 -0.03354 1.71453 D30 2.78740 0.00174 0.06316 -0.00348 0.06033 2.84773 D31 0.60186 0.00178 0.01354 -0.01844 -0.00455 0.59731 D32 -1.40496 -0.00160 -0.00067 -0.03473 -0.03513 -1.44009 D33 -0.02096 0.00143 0.00691 0.01477 0.02153 0.00057 D34 3.13613 0.00014 0.00280 0.00753 0.01038 -3.13667 D35 3.13874 0.00141 0.00478 -0.00099 0.00342 -3.14102 D36 0.01264 0.00012 0.00067 -0.00823 -0.00772 0.00492 D37 -0.56765 0.00788 0.07523 0.04102 0.11730 -0.45035 D38 -2.40735 0.00398 0.12380 -0.01899 0.10534 -2.30201 D39 1.69640 -0.00770 0.11497 -0.06929 0.04481 1.74121 D40 -2.81458 0.00713 0.04919 0.05563 0.10625 -2.70832 D41 1.62891 0.00323 0.09776 -0.00438 0.09429 1.72321 D42 -0.55052 -0.00846 0.08893 -0.05468 0.03376 -0.51676 D43 1.52353 0.00418 0.03425 0.03434 0.06910 1.59263 D44 -0.31616 0.00028 0.08282 -0.02567 0.05714 -0.25902 D45 -2.49560 -0.01141 0.07399 -0.07597 -0.00339 -2.49899 D46 0.53323 -0.00910 -0.08576 -0.02425 -0.10956 0.42366 D47 2.30545 0.00190 -0.06725 -0.05910 -0.12732 2.17813 D48 -1.77676 0.00738 -0.08138 -0.02262 -0.10391 -1.88066 D49 2.67135 -0.00801 -0.05328 -0.00849 -0.06072 2.61064 D50 -1.83961 0.00299 -0.03477 -0.04334 -0.07847 -1.91808 D51 0.36137 0.00848 -0.04890 -0.00686 -0.05506 0.30631 D52 -1.62130 -0.00734 -0.04961 0.00719 -0.04302 -1.66432 D53 0.15092 0.00366 -0.03110 -0.02766 -0.06077 0.09014 D54 2.35190 0.00915 -0.04523 0.00883 -0.03737 2.31453 Item Value Threshold Converged? Maximum Force 0.025806 0.000450 NO RMS Force 0.005587 0.000300 NO Maximum Displacement 0.226910 0.001800 NO RMS Displacement 0.061622 0.001200 NO Predicted change in Energy=-5.513280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.380776 0.497726 -0.192123 2 6 0 -2.416513 1.506015 0.021355 3 6 0 -1.154504 1.164933 0.484293 4 6 0 -0.841764 -0.218758 0.731758 5 6 0 -1.799277 -1.201113 0.526496 6 6 0 -3.080058 -0.835252 0.060312 7 1 0 -0.027136 3.028204 0.195221 8 1 0 -4.367136 0.785162 -0.552725 9 1 0 -2.682309 2.541464 -0.176118 10 6 0 -0.046451 2.103960 0.791583 11 6 0 0.543516 -0.481006 1.189276 12 1 0 -1.579710 -2.249858 0.718891 13 1 0 -3.823539 -1.616909 -0.091928 14 16 0 1.420049 1.071667 0.771418 15 1 0 0.945249 -1.428983 0.805583 16 1 0 0.633595 -0.598921 2.297823 17 1 0 -0.148103 2.506952 1.838352 18 8 0 2.010969 1.509002 2.006969 19 8 0 2.339459 0.979870 -0.347562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411390 0.000000 3 C 2.420535 1.386836 0.000000 4 C 2.795262 2.441178 1.440017 0.000000 5 C 2.429734 2.822178 2.452690 1.387078 0.000000 6 C 1.389599 2.433791 2.808604 2.416788 1.411234 7 H 4.219035 2.838382 2.196884 3.390318 4.597537 8 H 1.088834 2.157343 3.397151 3.884070 3.421097 9 H 2.159856 1.087106 2.159900 3.439575 3.909002 10 C 3.829542 2.562808 1.484581 2.455834 3.750491 11 C 4.273903 3.751541 2.467669 1.482261 2.538999 12 H 3.409253 3.910674 3.449150 2.161040 1.088619 13 H 2.162813 3.427128 3.898003 3.394741 2.157074 14 S 4.930086 3.933251 2.592193 2.604337 3.948364 15 H 4.839641 4.531078 3.352700 2.159516 2.768075 16 H 4.849499 4.349277 3.097963 2.184895 3.069056 17 H 4.313930 3.073928 2.155767 3.022451 4.265804 18 O 5.910127 4.852346 3.529468 3.570630 4.904539 19 O 5.742623 4.799187 3.596388 3.566766 4.759181 6 7 8 9 10 6 C 0.000000 7 H 4.925934 0.000000 8 H 2.158269 4.942293 0.000000 9 H 3.408271 2.724840 2.462737 0.000000 10 C 4.286781 1.100113 4.713249 2.841761 0.000000 11 C 3.811868 3.691658 5.362112 4.626615 2.681094 12 H 2.164690 5.526541 4.312551 4.997353 4.616481 13 H 1.089463 6.006014 2.505549 4.312953 5.375114 14 S 4.938924 2.500877 5.943648 4.459537 1.793504 15 H 4.136550 4.602672 5.913449 5.466934 3.669516 16 H 4.342065 4.244235 5.920187 5.193998 3.168088 17 H 4.788330 1.728067 5.146071 3.237511 1.126260 18 O 5.933258 3.121582 6.910586 5.278134 2.462542 19 O 5.729938 3.176642 6.712557 5.261760 2.872941 11 12 13 14 15 11 C 0.000000 12 H 2.803246 0.000000 13 H 4.690728 2.468365 0.000000 14 S 1.831313 4.475918 5.955588 0.000000 15 H 1.098759 2.656458 4.856149 2.545555 0.000000 16 H 1.118434 3.180776 5.158804 2.395681 1.735775 17 H 3.134888 5.092144 5.851584 2.378549 4.213504 18 O 2.604260 5.355478 6.943930 1.437719 3.348260 19 O 2.778748 5.189253 6.692619 1.451156 3.012662 16 17 18 19 16 H 0.000000 17 H 3.235523 0.000000 18 O 2.534776 2.384518 0.000000 19 O 3.521451 3.646664 2.435509 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 3.098379 -0.697312 -0.168361 2 6 0 1.888066 -1.415152 -0.059412 3 6 0 0.694200 -0.730252 0.110610 4 6 0 0.705415 0.708745 0.163625 5 6 0 1.901324 1.404307 0.063721 6 6 0 3.107330 0.690742 -0.103479 7 1 0 -0.802925 -2.302572 -0.225141 8 1 0 4.025982 -1.252529 -0.298152 9 1 0 1.912010 -2.501047 -0.104769 10 6 0 -0.651408 -1.335142 0.276228 11 6 0 -0.624914 1.345594 0.311083 12 1 0 1.925636 2.491579 0.112088 13 1 0 4.039497 1.249994 -0.175809 14 16 0 -1.782487 -0.003533 -0.128905 15 1 0 -0.701695 2.298985 -0.229679 16 1 0 -0.869224 1.632298 1.364177 17 1 0 -0.834814 -1.603027 1.354681 18 8 0 -2.666181 -0.117836 0.999393 19 8 0 -2.444448 0.144544 -1.411768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4963768 0.6761547 0.6023299 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 340.6233580939 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.022836 -0.003836 -0.003560 Ang= -2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.854251447603E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9975 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 0.001904258 0.001612156 0.000650076 2 6 -0.001358543 -0.001576634 -0.000208268 3 6 -0.001582221 -0.011294550 0.002317038 4 6 -0.004302619 0.007622778 0.000120242 5 6 -0.003568248 0.001634688 -0.001850384 6 6 0.003102302 -0.000655141 0.001514643 7 1 0.000444472 -0.002338465 -0.003439326 8 1 -0.000376080 -0.000675970 -0.000197451 9 1 0.000867445 0.001026734 0.000135817 10 6 0.000047605 -0.002128156 -0.013556222 11 6 0.009516747 0.014264175 -0.007055013 12 1 0.000718095 0.000429652 0.000145590 13 1 -0.000606759 0.001006804 -0.000546371 14 16 0.002471019 -0.011390252 0.018009824 15 1 0.003784000 0.002347754 -0.003290164 16 1 -0.003486312 -0.001311265 -0.002907779 17 1 -0.000716254 -0.000473775 -0.003223492 18 8 0.015613085 0.001400672 0.015230509 19 8 -0.022471992 0.000498795 -0.001849268 ------------------------------------------------------------------- Cartesian Forces: Max 0.022471992 RMS 0.006378981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019932071 RMS 0.004450293 Search for a local minimum. Step number 46 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 46 DE= -6.10D-03 DEPred=-5.51D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 4.6488D+00 1.4212D+00 Trust test= 1.11D+00 RLast= 4.74D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.01012 0.01601 0.01658 0.01825 Eigenvalues --- 0.01922 0.02044 0.02142 0.02204 0.02365 Eigenvalues --- 0.02933 0.04412 0.05085 0.05549 0.06112 Eigenvalues --- 0.06389 0.07713 0.08429 0.09345 0.10598 Eigenvalues --- 0.11913 0.14394 0.15958 0.16022 0.16087 Eigenvalues --- 0.16272 0.18026 0.21936 0.22045 0.22690 Eigenvalues --- 0.24278 0.26613 0.31620 0.34339 0.34822 Eigenvalues --- 0.34885 0.35039 0.35134 0.35358 0.35518 Eigenvalues --- 0.36763 0.37593 0.40483 0.43383 0.45436 Eigenvalues --- 0.50381 0.52243 0.60300 0.65920 0.95701 Eigenvalues --- 1.49366 RFO step: Lambda=-5.63974571D-03 EMin= 9.01047869D-04 Quartic linear search produced a step of 0.20360. Iteration 1 RMS(Cart)= 0.05940695 RMS(Int)= 0.00208737 Iteration 2 RMS(Cart)= 0.00259370 RMS(Int)= 0.00060848 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00060847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66714 -0.00311 -0.00134 -0.00561 -0.00681 2.66033 R2 2.62596 -0.00115 0.00059 0.00953 0.01041 2.63637 R3 2.05760 0.00023 -0.00007 -0.00118 -0.00124 2.05635 R4 2.62074 -0.00116 0.00172 0.00592 0.00749 2.62823 R5 2.05433 0.00074 -0.00021 -0.00223 -0.00245 2.05188 R6 2.72124 -0.01029 -0.01173 0.01380 0.00194 2.72317 R7 2.80545 -0.00101 0.00095 0.02300 0.02388 2.82933 R8 2.62120 -0.00003 0.00167 0.00438 0.00592 2.62712 R9 2.80107 0.00441 0.00158 0.00514 0.00692 2.80798 R10 2.66685 -0.00232 -0.00155 -0.00658 -0.00798 2.65887 R11 2.05719 -0.00024 0.00100 -0.00051 0.00050 2.05769 R12 2.05879 -0.00023 0.00004 -0.00018 -0.00014 2.05865 R13 2.07891 -0.00009 -0.00400 0.00932 0.00532 2.08423 R14 3.38923 -0.00173 0.01010 -0.04422 -0.03428 3.35495 R15 2.12832 -0.00310 0.00028 -0.00191 -0.00163 2.12669 R16 3.46068 -0.01711 -0.00853 -0.03891 -0.04751 3.41317 R17 2.07635 0.00051 -0.00847 0.00584 -0.00262 2.07373 R18 2.11353 -0.00302 0.00533 0.00446 0.00979 2.12332 R19 2.71689 0.01993 -0.00303 -0.00227 -0.00530 2.71159 R20 2.74229 -0.01284 0.00877 -0.01449 -0.00573 2.73656 A1 2.10593 -0.00121 -0.00093 0.00369 0.00281 2.10874 A2 2.07191 0.00138 0.00084 -0.00145 -0.00066 2.07126 A3 2.10532 -0.00016 0.00012 -0.00221 -0.00214 2.10318 A4 2.09036 -0.00087 0.00228 -0.00520 -0.00331 2.08705 A5 2.07822 0.00160 -0.00087 0.00455 0.00386 2.08209 A6 2.11459 -0.00073 -0.00141 0.00066 -0.00056 2.11402 A7 2.08440 0.00324 -0.00193 0.00108 -0.00061 2.08379 A8 2.20524 -0.00213 -0.00116 -0.00589 -0.00557 2.19967 A9 1.99337 -0.00107 0.00327 0.00480 0.00626 1.99963 A10 2.10037 -0.00147 0.00224 0.00064 0.00301 2.10338 A11 2.01088 0.00007 0.00848 0.00200 0.00896 2.01984 A12 2.17186 0.00136 -0.01073 -0.00279 -0.01219 2.15967 A13 2.08493 0.00037 0.00113 -0.00464 -0.00387 2.08106 A14 2.11401 -0.00102 -0.00128 -0.00103 -0.00215 2.11186 A15 2.08425 0.00065 0.00017 0.00566 0.00598 2.09023 A16 2.10029 -0.00005 -0.00274 0.00468 0.00202 2.10231 A17 2.11200 -0.00126 0.00151 -0.00619 -0.00472 2.10728 A18 2.07088 0.00132 0.00125 0.00150 0.00270 2.07358 A19 2.01784 -0.00134 0.00380 -0.00576 -0.00084 2.01700 A20 1.81718 0.00134 -0.00142 -0.00207 -0.00605 1.81113 A21 1.92980 -0.00056 -0.01011 -0.00567 -0.01521 1.91459 A22 2.05230 0.00078 -0.00220 -0.00619 -0.00804 2.04426 A23 1.77706 0.00120 0.00413 0.00455 0.00827 1.78533 A24 1.86523 -0.00168 0.00516 0.01704 0.02326 1.88849 A25 1.79968 0.00249 -0.00118 0.00155 -0.00162 1.79806 A26 1.96770 -0.00125 0.00380 -0.01810 -0.01350 1.95420 A27 1.98216 -0.00001 -0.00579 -0.00390 -0.01010 1.97206 A28 2.06783 -0.00253 0.00947 -0.01529 -0.00552 2.06230 A29 1.85146 -0.00021 -0.01312 0.03723 0.02451 1.87597 A30 1.79847 0.00143 0.00579 0.00147 0.00715 1.80561 A31 1.66500 0.00115 0.00779 0.04506 0.05059 1.71559 A32 1.72271 0.01074 -0.00578 0.03861 0.03320 1.75591 A33 2.16897 -0.01218 0.00210 -0.04252 -0.03974 2.12923 A34 1.83231 0.00351 0.00160 0.00353 0.00430 1.83661 A35 2.01038 -0.00282 -0.01709 -0.02218 -0.03839 1.97199 A36 2.00590 0.00219 0.01173 -0.00683 0.00477 2.01067 D1 0.00298 -0.00078 -0.00330 -0.00355 -0.00674 -0.00376 D2 -3.13213 -0.00090 -0.00038 -0.00513 -0.00550 -3.13763 D3 3.13811 -0.00010 -0.00080 0.00196 0.00124 3.13936 D4 0.00300 -0.00023 0.00212 0.00038 0.00249 0.00548 D5 -0.00753 0.00007 -0.00128 0.00705 0.00584 -0.00169 D6 3.12961 0.00075 0.00104 0.00439 0.00537 3.13498 D7 3.14065 -0.00062 -0.00383 0.00143 -0.00230 3.13835 D8 -0.00539 0.00006 -0.00151 -0.00123 -0.00277 -0.00817 D9 0.00815 0.00057 0.00470 -0.00998 -0.00548 0.00267 D10 -3.11187 -0.00187 -0.00189 -0.00926 -0.01118 -3.12304 D11 -3.14006 0.00070 0.00171 -0.00835 -0.00673 3.13640 D12 0.02311 -0.00173 -0.00487 -0.00763 -0.01243 0.01069 D13 -0.01509 0.00039 -0.00164 0.02039 0.01896 0.00387 D14 3.11405 -0.00246 -0.00204 0.00785 0.00624 3.12029 D15 3.10745 0.00252 0.00407 0.01962 0.02389 3.13134 D16 -0.04660 -0.00033 0.00366 0.00709 0.01117 -0.03543 D17 -0.52667 -0.00152 -0.01627 -0.08221 -0.09847 -0.62515 D18 -2.80524 -0.00271 -0.01497 -0.06794 -0.08215 -2.88739 D19 1.48032 -0.00122 -0.01555 -0.08406 -0.09909 1.38123 D20 2.63553 -0.00389 -0.02243 -0.08149 -0.10387 2.53166 D21 0.35696 -0.00508 -0.02113 -0.06722 -0.08755 0.26942 D22 -1.64067 -0.00360 -0.02171 -0.08333 -0.10448 -1.74515 D23 0.01064 -0.00111 -0.00287 -0.01696 -0.01987 -0.00923 D24 -3.13095 -0.00109 0.00090 -0.01175 -0.01081 3.14142 D25 -3.11729 0.00202 -0.00256 -0.00325 -0.00626 -3.12355 D26 0.02430 0.00205 0.00121 0.00196 0.00279 0.02710 D27 -0.28083 0.00404 0.01261 0.05521 0.06762 -0.21321 D28 -2.53125 0.00621 -0.00060 0.08488 0.08407 -2.44717 D29 1.71453 0.00524 -0.00683 0.09833 0.09100 1.80553 D30 2.84773 0.00104 0.01228 0.04213 0.05458 2.90230 D31 0.59731 0.00320 -0.00093 0.07179 0.07103 0.66834 D32 -1.44009 0.00224 -0.00715 0.08524 0.07796 -1.36214 D33 0.00057 0.00088 0.00438 0.00333 0.00760 0.00817 D34 -3.13667 0.00023 0.00211 0.00595 0.00809 -3.12859 D35 -3.14102 0.00086 0.00070 -0.00180 -0.00134 3.14082 D36 0.00492 0.00020 -0.00157 0.00083 -0.00086 0.00406 D37 -0.45035 0.00576 0.02388 0.07889 0.10364 -0.34671 D38 -2.30201 0.00043 0.02145 0.06138 0.08254 -2.21947 D39 1.74121 -0.00436 0.00912 0.06404 0.07296 1.81417 D40 -2.70832 0.00580 0.02163 0.09319 0.11595 -2.59237 D41 1.72321 0.00047 0.01920 0.07568 0.09486 1.81806 D42 -0.51676 -0.00432 0.00687 0.07834 0.08528 -0.43148 D43 1.59263 0.00502 0.01407 0.07896 0.09363 1.68627 D44 -0.25902 -0.00031 0.01163 0.06144 0.07253 -0.18649 D45 -2.49899 -0.00509 -0.00069 0.06411 0.06295 -2.43603 D46 0.42366 -0.00629 -0.02231 -0.07259 -0.09593 0.32773 D47 2.17813 0.00578 -0.02592 -0.01866 -0.04499 2.13314 D48 -1.88066 0.00947 -0.02116 -0.04023 -0.06146 -1.94213 D49 2.61064 -0.00756 -0.01236 -0.10544 -0.11857 2.49207 D50 -1.91808 0.00451 -0.01598 -0.05151 -0.06762 -1.98570 D51 0.30631 0.00820 -0.01121 -0.07308 -0.08410 0.22221 D52 -1.66432 -0.00735 -0.00876 -0.08500 -0.09446 -1.75878 D53 0.09014 0.00473 -0.01237 -0.03106 -0.04351 0.04663 D54 2.31453 0.00842 -0.00761 -0.05264 -0.05999 2.25455 Item Value Threshold Converged? Maximum Force 0.019932 0.000450 NO RMS Force 0.004450 0.000300 NO Maximum Displacement 0.233174 0.001800 NO RMS Displacement 0.059272 0.001200 NO Predicted change in Energy=-3.504923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.388226 0.501035 -0.157356 2 6 0 -2.426019 1.510579 0.034600 3 6 0 -1.151267 1.169432 0.473855 4 6 0 -0.835601 -0.214493 0.722269 5 6 0 -1.791704 -1.203600 0.521719 6 6 0 -3.077583 -0.837595 0.083269 7 1 0 0.029895 2.993319 0.071831 8 1 0 -4.381552 0.784702 -0.499354 9 1 0 -2.695690 2.544839 -0.156623 10 6 0 -0.029131 2.122503 0.746104 11 6 0 0.556966 -0.489664 1.161584 12 1 0 -1.561706 -2.251704 0.706782 13 1 0 -3.825050 -1.617070 -0.059835 14 16 0 1.401007 1.074972 0.842572 15 1 0 0.960857 -1.399549 0.699844 16 1 0 0.636685 -0.697849 2.262862 17 1 0 -0.178355 2.607103 1.750801 18 8 0 1.938864 1.478411 2.110214 19 8 0 2.363170 0.988784 -0.236263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407788 0.000000 3 C 2.418505 1.390798 0.000000 4 C 2.793136 2.445034 1.441042 0.000000 5 C 2.432242 2.829560 2.458400 1.390211 0.000000 6 C 1.395108 2.437380 2.809165 2.413102 1.407012 7 H 4.236456 2.869045 2.209826 3.385588 4.597255 8 H 1.088176 2.153163 3.395570 3.881304 3.421001 9 H 2.157949 1.085810 2.162057 3.441845 3.915117 10 C 3.837827 2.574056 1.497216 2.472350 3.770939 11 C 4.276169 3.764208 2.478635 1.485920 2.536806 12 H 3.414744 3.918371 3.453532 2.162798 1.088884 13 H 2.164877 3.427593 3.898530 3.393481 2.154915 14 S 4.926054 3.935569 2.580500 2.584494 3.935511 15 H 4.823021 4.514679 3.333437 2.152237 2.765270 16 H 4.847132 4.384343 3.143892 2.185106 3.030585 17 H 4.287174 3.033102 2.155005 3.074289 4.316828 18 O 5.871544 4.833365 3.510278 3.534116 4.861445 19 O 5.772580 4.825139 3.590010 3.549478 4.758578 6 7 8 9 10 6 C 0.000000 7 H 4.932793 0.000000 8 H 2.161395 4.966398 0.000000 9 H 3.412367 2.771667 2.461235 0.000000 10 C 4.300534 1.102927 4.720641 2.846721 0.000000 11 C 3.807067 3.687348 5.363924 4.639574 2.709161 12 H 2.164799 5.517845 4.315791 5.003820 4.635086 13 H 1.089389 6.011125 2.504273 4.313504 5.389151 14 S 4.928714 2.480735 5.943317 4.465627 1.775366 15 H 4.123706 4.534135 5.894944 5.446289 3.658834 16 H 4.308822 4.335151 5.916967 5.241532 3.270819 17 H 4.801264 1.735359 5.104039 3.158975 1.125399 18 O 5.885332 3.177123 6.873044 5.268293 2.479648 19 O 5.748004 3.091480 6.752936 5.293365 2.823733 11 12 13 14 15 11 C 0.000000 12 H 2.792919 0.000000 13 H 4.686680 2.472486 0.000000 14 S 1.806173 4.456779 5.947529 0.000000 15 H 1.097371 2.662619 4.850704 2.517411 0.000000 16 H 1.123614 3.109466 5.113411 2.396728 1.743702 17 H 3.236950 5.158647 5.866893 2.380482 4.295996 18 O 2.585124 5.304467 6.893027 1.434912 3.350866 19 O 2.720691 5.176364 6.716820 1.448126 2.923511 16 17 18 19 16 H 0.000000 17 H 3.442268 0.000000 18 O 2.540685 2.426054 0.000000 19 O 3.474350 3.609256 2.434281 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 3.102224 -0.689874 -0.129200 2 6 0 1.898680 -1.416309 -0.054089 3 6 0 0.693092 -0.735656 0.078529 4 6 0 0.696240 0.704332 0.133558 5 6 0 1.890391 1.411302 0.050594 6 6 0 3.100160 0.704247 -0.076744 7 1 0 -0.816244 -2.277402 -0.399232 8 1 0 4.037118 -1.237412 -0.230701 9 1 0 1.929435 -2.500963 -0.093616 10 6 0 -0.662813 -1.360101 0.193613 11 6 0 -0.637980 1.348411 0.247485 12 1 0 1.901953 2.499368 0.091167 13 1 0 4.032820 1.264784 -0.128818 14 16 0 -1.776539 -0.009475 -0.101934 15 1 0 -0.709730 2.255361 -0.366124 16 1 0 -0.860286 1.716767 1.285465 17 1 0 -0.824274 -1.725084 1.245868 18 8 0 -2.618371 -0.103042 1.056312 19 8 0 -2.474895 0.147799 -1.360756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5031936 0.6803467 0.6028319 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 340.8784921573 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000007 -0.001749 -0.001029 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.900336319971E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9974 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 0.002031967 -0.002329094 0.000529958 2 6 0.002687722 -0.002580986 0.001545889 3 6 0.001754359 -0.009617511 0.001910713 4 6 -0.004653517 0.008746900 -0.001615294 5 6 -0.002122197 0.003708930 -0.000066300 6 6 0.000555098 0.002759165 0.000218024 7 1 -0.000605721 -0.003399107 -0.002390039 8 1 -0.000866627 -0.000872456 -0.000117033 9 1 0.000880364 0.001578101 -0.000097781 10 6 -0.008972843 -0.005397604 -0.011338261 11 6 0.000209883 0.011933162 -0.002205469 12 1 0.000594678 0.000572661 -0.000017092 13 1 -0.000690090 0.000972887 -0.000628948 14 16 0.010668777 -0.012086553 0.012585788 15 1 0.004833556 0.001001906 -0.002828735 16 1 -0.002717298 -0.000694553 -0.005170041 17 1 0.000158663 -0.000278793 -0.003115315 18 8 0.013587658 0.003899450 0.018864831 19 8 -0.017334432 0.002083497 -0.006064894 ------------------------------------------------------------------- Cartesian Forces: Max 0.018864831 RMS 0.006004656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022855254 RMS 0.004266171 Search for a local minimum. Step number 47 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 47 DE= -4.61D-03 DEPred=-3.50D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 4.6488D+00 1.4429D+00 Trust test= 1.31D+00 RLast= 4.81D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00997 0.01589 0.01660 0.01821 Eigenvalues --- 0.01927 0.02048 0.02141 0.02207 0.02367 Eigenvalues --- 0.02848 0.04324 0.05234 0.05284 0.06157 Eigenvalues --- 0.06368 0.07128 0.08164 0.08989 0.10644 Eigenvalues --- 0.11772 0.12364 0.15958 0.15991 0.16048 Eigenvalues --- 0.16175 0.17576 0.21776 0.22025 0.22686 Eigenvalues --- 0.24253 0.25653 0.29432 0.34215 0.34823 Eigenvalues --- 0.34863 0.34961 0.35138 0.35404 0.35491 Eigenvalues --- 0.36230 0.37335 0.38248 0.42859 0.45373 Eigenvalues --- 0.50582 0.52261 0.59977 0.66149 0.81774 Eigenvalues --- 1.43772 RFO step: Lambda=-4.99098436D-03 EMin= 1.25444634D-03 Quartic linear search produced a step of 1.29190. Iteration 1 RMS(Cart)= 0.08644894 RMS(Int)= 0.00509038 Iteration 2 RMS(Cart)= 0.00613450 RMS(Int)= 0.00163847 Iteration 3 RMS(Cart)= 0.00001839 RMS(Int)= 0.00163839 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00163839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66033 -0.00189 -0.00879 -0.00047 -0.00889 2.65144 R2 2.63637 -0.00531 0.01345 -0.01134 0.00290 2.63927 R3 2.05635 0.00060 -0.00161 0.00084 -0.00077 2.05559 R4 2.62823 -0.00395 0.00967 -0.00023 0.00903 2.63726 R5 2.05188 0.00130 -0.00316 0.00499 0.00182 2.05371 R6 2.72317 -0.01418 0.00250 -0.01811 -0.01637 2.70681 R7 2.82933 -0.00727 0.03085 -0.02007 0.01035 2.83968 R8 2.62712 -0.00119 0.00765 -0.00284 0.00443 2.63155 R9 2.80798 0.00351 0.00893 -0.00618 0.00320 2.81118 R10 2.65887 -0.00086 -0.01031 0.00108 -0.00880 2.65006 R11 2.05769 -0.00043 0.00065 -0.00432 -0.00367 2.05402 R12 2.05865 -0.00014 -0.00018 -0.00264 -0.00282 2.05582 R13 2.08423 -0.00126 0.00687 0.00285 0.00972 2.09395 R14 3.35495 0.00315 -0.04428 0.02843 -0.01610 3.33885 R15 2.12669 -0.00292 -0.00210 -0.00445 -0.00655 2.12015 R16 3.41317 -0.00947 -0.06138 -0.01828 -0.07943 3.33374 R17 2.07373 0.00214 -0.00339 0.01457 0.01118 2.08491 R18 2.12332 -0.00513 0.01265 -0.01126 0.00138 2.12471 R19 2.71159 0.02286 -0.00685 -0.00282 -0.00968 2.70191 R20 2.73656 -0.00712 -0.00740 -0.01698 -0.02438 2.71218 A1 2.10874 -0.00195 0.00363 -0.00333 0.00043 2.10918 A2 2.07126 0.00209 -0.00085 0.00201 0.00107 2.07232 A3 2.10318 -0.00013 -0.00276 0.00133 -0.00153 2.10166 A4 2.08705 0.00011 -0.00427 0.00274 -0.00262 2.08443 A5 2.08209 0.00122 0.00499 0.00009 0.00561 2.08770 A6 2.11402 -0.00133 -0.00073 -0.00276 -0.00296 2.11106 A7 2.08379 0.00351 -0.00079 -0.00062 -0.00067 2.08311 A8 2.19967 -0.00356 -0.00719 -0.00155 -0.00467 2.19500 A9 1.99963 0.00007 0.00808 0.00230 0.00544 2.00507 A10 2.10338 -0.00197 0.00389 0.00059 0.00473 2.10811 A11 2.01984 -0.00057 0.01157 -0.00416 0.00325 2.02308 A12 2.15967 0.00249 -0.01575 0.00344 -0.00867 2.15100 A13 2.08106 0.00117 -0.00500 0.00105 -0.00496 2.07610 A14 2.11186 -0.00130 -0.00278 0.00060 -0.00170 2.11016 A15 2.09023 0.00013 0.00773 -0.00161 0.00658 2.09681 A16 2.10231 -0.00087 0.00261 -0.00044 0.00237 2.10468 A17 2.10728 -0.00091 -0.00610 -0.00094 -0.00714 2.10013 A18 2.07358 0.00178 0.00349 0.00139 0.00478 2.07837 A19 2.01700 -0.00306 -0.00108 -0.00504 -0.00366 2.01334 A20 1.81113 0.00437 -0.00782 0.01190 -0.00257 1.80856 A21 1.91459 -0.00082 -0.01965 0.01853 0.00014 1.91473 A22 2.04426 -0.00035 -0.01038 -0.01971 -0.02954 2.01472 A23 1.78533 0.00138 0.01069 0.00483 0.01472 1.80005 A24 1.88849 -0.00185 0.03005 -0.00904 0.02416 1.91265 A25 1.79806 0.00395 -0.00209 0.01952 0.01261 1.81067 A26 1.95420 -0.00100 -0.01744 -0.00170 -0.01716 1.93704 A27 1.97206 -0.00049 -0.01305 0.00002 -0.01377 1.95828 A28 2.06230 -0.00348 -0.00713 -0.03626 -0.04263 2.01968 A29 1.87597 -0.00042 0.03166 0.01724 0.05069 1.92666 A30 1.80561 0.00127 0.00923 0.00144 0.01035 1.81597 A31 1.71559 -0.00550 0.06536 -0.01899 0.03857 1.75416 A32 1.75591 0.00907 0.04289 -0.01087 0.03183 1.78774 A33 2.12923 -0.00996 -0.05134 -0.03381 -0.08488 2.04435 A34 1.83661 0.00436 0.00556 0.04812 0.05189 1.88850 A35 1.97199 0.00120 -0.04960 -0.01815 -0.06735 1.90464 A36 2.01067 0.00191 0.00617 0.03772 0.04540 2.05607 D1 -0.00376 -0.00039 -0.00871 0.00146 -0.00700 -0.01076 D2 -3.13763 -0.00063 -0.00711 -0.00747 -0.01457 3.13098 D3 3.13936 -0.00003 0.00161 -0.00266 -0.00087 3.13848 D4 0.00548 -0.00028 0.00321 -0.01159 -0.00845 -0.00297 D5 -0.00169 0.00001 0.00754 0.00350 0.01116 0.00947 D6 3.13498 0.00052 0.00693 0.00712 0.01385 -3.13436 D7 3.13835 -0.00036 -0.00298 0.00770 0.00494 -3.13990 D8 -0.00817 0.00015 -0.00358 0.01131 0.00762 -0.00055 D9 0.00267 0.00029 -0.00708 -0.00852 -0.01608 -0.01341 D10 -3.12304 -0.00135 -0.01444 -0.01868 -0.03311 3.12703 D11 3.13640 0.00055 -0.00869 0.00060 -0.00837 3.12803 D12 0.01069 -0.00109 -0.01605 -0.00956 -0.02540 -0.01471 D13 0.00387 0.00020 0.02449 0.01097 0.03598 0.03985 D14 3.12029 -0.00167 0.00806 0.00558 0.01491 3.13520 D15 3.13134 0.00162 0.03087 0.01998 0.05113 -3.10072 D16 -0.03543 -0.00025 0.01444 0.01458 0.03005 -0.00537 D17 -0.62515 -0.00058 -0.12722 -0.03555 -0.16279 -0.78794 D18 -2.88739 -0.00153 -0.10613 -0.01577 -0.11969 -3.00708 D19 1.38123 -0.00128 -0.12801 -0.01967 -0.14627 1.23495 D20 2.53166 -0.00218 -0.13419 -0.04527 -0.17911 2.35255 D21 0.26942 -0.00313 -0.11310 -0.02549 -0.13601 0.13341 D22 -1.74515 -0.00288 -0.13498 -0.02938 -0.16259 -1.90774 D23 -0.00923 -0.00059 -0.02567 -0.00608 -0.03184 -0.04107 D24 3.14142 -0.00076 -0.01397 -0.01141 -0.02528 3.11614 D25 -3.12355 0.00149 -0.00809 -0.00012 -0.00936 -3.13292 D26 0.02710 0.00132 0.00361 -0.00545 -0.00281 0.02429 D27 -0.21321 0.00270 0.08736 0.00067 0.08730 -0.12591 D28 -2.44717 0.00489 0.10862 0.03308 0.14117 -2.30600 D29 1.80553 0.00427 0.11756 0.03238 0.14824 1.95378 D30 2.90230 0.00069 0.07051 -0.00496 0.06587 2.96817 D31 0.66834 0.00288 0.09176 0.02744 0.11974 0.78808 D32 -1.36214 0.00226 0.10071 0.02674 0.12681 -1.23532 D33 0.00817 0.00049 0.00982 -0.00110 0.00840 0.01658 D34 -3.12859 0.00000 0.01045 -0.00464 0.00579 -3.12280 D35 3.14082 0.00065 -0.00173 0.00417 0.00186 -3.14050 D36 0.00406 0.00016 -0.00111 0.00064 -0.00076 0.00330 D37 -0.34671 0.00488 0.13389 0.02616 0.16173 -0.18499 D38 -2.21947 -0.00023 0.10663 -0.01696 0.08875 -2.13072 D39 1.81417 -0.00412 0.09426 -0.03401 0.06037 1.87454 D40 -2.59237 0.00550 0.14980 0.03701 0.18910 -2.40327 D41 1.81806 0.00039 0.12255 -0.00611 0.11613 1.93419 D42 -0.43148 -0.00350 0.11017 -0.02316 0.08774 -0.34374 D43 1.68627 0.00528 0.12096 0.04915 0.17135 1.85761 D44 -0.18649 0.00017 0.09371 0.00604 0.09837 -0.08812 D45 -2.43603 -0.00373 0.08133 -0.01102 0.06999 -2.36605 D46 0.32773 -0.00559 -0.12394 -0.01867 -0.14523 0.18250 D47 2.13314 0.00321 -0.05812 -0.02581 -0.08412 2.04902 D48 -1.94213 0.00959 -0.07940 0.04523 -0.03483 -1.97696 D49 2.49207 -0.00597 -0.15318 -0.02844 -0.18369 2.30838 D50 -1.98570 0.00284 -0.08736 -0.03558 -0.12258 -2.10829 D51 0.22221 0.00922 -0.10865 0.03546 -0.07329 0.14892 D52 -1.75878 -0.00679 -0.12203 -0.03599 -0.15995 -1.91873 D53 0.04663 0.00202 -0.05621 -0.04313 -0.09885 -0.05221 D54 2.25455 0.00839 -0.07750 0.02791 -0.04955 2.20500 Item Value Threshold Converged? Maximum Force 0.022855 0.000450 NO RMS Force 0.004266 0.000300 NO Maximum Displacement 0.332488 0.001800 NO RMS Displacement 0.086254 0.001200 NO Predicted change in Energy=-4.762088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.396483 0.504626 -0.106777 2 6 0 -2.437349 1.513494 0.068977 3 6 0 -1.146824 1.169692 0.473919 4 6 0 -0.830691 -0.205795 0.718485 5 6 0 -1.780288 -1.203093 0.511442 6 6 0 -3.071842 -0.837009 0.105898 7 1 0 0.123205 2.891585 -0.104114 8 1 0 -4.399646 0.785559 -0.419806 9 1 0 -2.709012 2.550156 -0.111611 10 6 0 -0.008916 2.127615 0.687541 11 6 0 0.568580 -0.486576 1.138245 12 1 0 -1.535337 -2.249542 0.673868 13 1 0 -3.820326 -1.613018 -0.039358 14 16 0 1.379750 1.069920 0.960724 15 1 0 0.996767 -1.318976 0.554286 16 1 0 0.629581 -0.840847 2.203573 17 1 0 -0.199648 2.742759 1.606209 18 8 0 1.834622 1.486216 2.250720 19 8 0 2.349416 0.977388 -0.093345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403083 0.000000 3 C 2.416710 1.395576 0.000000 4 C 2.787301 2.441140 1.432381 0.000000 5 C 2.431169 2.829726 2.456175 1.392554 0.000000 6 C 1.396641 2.434915 2.804993 2.407583 1.402353 7 H 4.252739 2.912994 2.216306 3.343703 4.557256 8 H 1.087771 2.149281 3.395166 3.875039 3.418039 9 H 2.157969 1.086775 2.165400 3.436919 3.916324 10 C 3.839355 2.580127 1.502692 2.474080 3.776557 11 C 4.272504 3.765531 2.475311 1.487614 2.534455 12 H 3.414485 3.916626 3.447040 2.162272 1.086940 13 H 2.160695 3.420444 3.892883 3.390062 2.152480 14 S 4.926613 3.944897 2.574977 2.563626 3.918454 15 H 4.802414 4.477897 3.285561 2.146098 2.779802 16 H 4.832929 4.416501 3.192113 2.177423 2.966816 17 H 4.261844 2.980181 2.157258 3.143285 4.389384 18 O 5.821149 4.796924 3.485144 3.509207 4.829601 19 O 5.765331 4.819427 3.547177 3.488849 4.709004 6 7 8 9 10 6 C 0.000000 7 H 4.914758 0.000000 8 H 2.161516 4.999119 0.000000 9 H 3.413479 2.852733 2.463134 0.000000 10 C 4.302188 1.108073 4.722906 2.847403 0.000000 11 C 3.800160 3.626816 5.359955 4.639665 2.714891 12 H 2.163027 5.457766 4.314188 5.003158 4.635693 13 H 1.087895 5.987243 2.496702 4.309553 5.389579 14 S 4.917701 2.455860 5.948793 4.478725 1.766844 15 H 4.121520 4.350337 5.873601 5.398741 3.592791 16 H 4.254502 4.417340 5.900884 5.291992 3.393788 17 H 4.828579 1.746880 5.057208 3.047115 1.121932 18 O 5.837039 3.232531 6.818264 5.230410 2.500710 19 O 5.720295 2.936032 6.759675 5.297323 2.737615 11 12 13 14 15 11 C 0.000000 12 H 2.783911 0.000000 13 H 4.681678 2.476899 0.000000 14 S 1.764141 4.427058 5.936254 0.000000 15 H 1.103286 2.700334 4.862433 2.453303 0.000000 16 H 1.124346 3.001881 5.042683 2.399680 1.756013 17 H 3.352279 5.251323 5.898304 2.389464 4.362986 18 O 2.594682 5.272473 6.843109 1.429790 3.383636 19 O 2.613691 5.108130 6.691699 1.435226 2.742695 16 17 18 19 16 H 0.000000 17 H 3.726486 0.000000 18 O 2.620987 2.476399 0.000000 19 O 3.397005 3.535922 2.453275 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 3.101295 -0.681742 -0.076439 2 6 0 1.905006 -1.414284 -0.046142 3 6 0 0.687843 -0.736542 0.036404 4 6 0 0.684097 0.694173 0.105359 5 6 0 1.874646 1.413864 0.043348 6 6 0 3.087326 0.714299 -0.037957 7 1 0 -0.832339 -2.179400 -0.684165 8 1 0 4.043661 -1.221568 -0.137927 9 1 0 1.938748 -2.499764 -0.087064 10 6 0 -0.672618 -1.374245 0.060173 11 6 0 -0.654833 1.337822 0.182687 12 1 0 1.872264 2.500428 0.071838 13 1 0 4.019658 1.274057 -0.068668 14 16 0 -1.778029 -0.001021 -0.058402 15 1 0 -0.736699 2.167493 -0.539936 16 1 0 -0.834854 1.825482 1.179649 17 1 0 -0.827671 -1.898378 1.039956 18 8 0 -2.568668 -0.139323 1.124840 19 8 0 -2.465189 0.180313 -1.305320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5165866 0.6874958 0.6069095 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 341.6800849470 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006745 -0.000857 -0.000992 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.959162167157E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9972 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 0.000856312 -0.001989755 0.000054179 2 6 0.006008087 -0.001181079 0.001907481 3 6 0.001442746 -0.003387429 -0.000709421 4 6 -0.003865509 0.005031163 -0.003690105 5 6 -0.001658848 0.004356010 0.001831869 6 6 -0.001269472 0.002131093 -0.000455204 7 1 -0.002335194 -0.004340633 -0.000223072 8 1 -0.001281048 -0.000896786 -0.000196596 9 1 0.001009107 0.001032118 0.000017372 10 6 -0.013267952 -0.004309567 -0.007075723 11 6 -0.006856391 -0.001993277 0.004395849 12 1 0.000599466 -0.000363248 0.000166943 13 1 -0.001164667 0.000001850 -0.000592754 14 16 0.006019166 -0.001543987 0.004790064 15 1 0.003850522 -0.000177605 -0.001020127 16 1 -0.001523363 0.000334617 -0.005557477 17 1 0.000391933 -0.000149297 -0.002939693 18 8 0.012899487 0.003862626 0.022179475 19 8 0.000145616 0.003583186 -0.012883060 ------------------------------------------------------------------- Cartesian Forces: Max 0.022179475 RMS 0.005066219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025239398 RMS 0.004071985 Search for a local minimum. Step number 48 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 47 48 DE= -5.88D-03 DEPred=-4.76D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-01 DXNew= 4.6488D+00 2.1788D+00 Trust test= 1.24D+00 RLast= 7.26D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.01006 0.01607 0.01663 0.01834 Eigenvalues --- 0.01937 0.02052 0.02141 0.02212 0.02369 Eigenvalues --- 0.02931 0.04178 0.04636 0.05256 0.06105 Eigenvalues --- 0.06327 0.06938 0.08006 0.08902 0.10567 Eigenvalues --- 0.11784 0.12435 0.15916 0.15987 0.16035 Eigenvalues --- 0.16160 0.17186 0.21741 0.22021 0.22652 Eigenvalues --- 0.24356 0.24857 0.29801 0.34223 0.34819 Eigenvalues --- 0.34826 0.34929 0.35134 0.35297 0.35486 Eigenvalues --- 0.36085 0.37225 0.38128 0.43054 0.45361 Eigenvalues --- 0.50470 0.52269 0.59562 0.64361 0.78347 Eigenvalues --- 1.40251 RFO step: Lambda=-2.60120516D-03 EMin= 1.52211711D-03 Quartic linear search produced a step of 0.37484. Iteration 1 RMS(Cart)= 0.03345362 RMS(Int)= 0.00104300 Iteration 2 RMS(Cart)= 0.00106763 RMS(Int)= 0.00052513 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00052513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65144 0.00039 -0.00333 0.00199 -0.00124 2.65020 R2 2.63927 -0.00377 0.00109 0.00034 0.00163 2.64090 R3 2.05559 0.00101 -0.00029 0.00185 0.00157 2.05715 R4 2.63726 -0.00556 0.00338 -0.00079 0.00247 2.63973 R5 2.05371 0.00073 0.00068 0.00276 0.00344 2.05715 R6 2.70681 -0.00999 -0.00613 0.00081 -0.00564 2.70116 R7 2.83968 -0.00909 0.00388 -0.01522 -0.01154 2.82813 R8 2.63155 -0.00017 0.00166 -0.00381 -0.00225 2.62929 R9 2.81118 0.00492 0.00120 0.00027 0.00157 2.81276 R10 2.65006 0.00125 -0.00330 0.00309 -0.00009 2.64997 R11 2.05402 0.00051 -0.00138 -0.00059 -0.00197 2.05205 R12 2.05582 0.00088 -0.00106 0.00100 -0.00006 2.05577 R13 2.09395 -0.00311 0.00365 -0.00333 0.00031 2.09427 R14 3.33885 0.00811 -0.00604 0.01354 0.00752 3.34637 R15 2.12015 -0.00256 -0.00246 -0.00443 -0.00688 2.11326 R16 3.33374 0.00776 -0.02977 0.00605 -0.02357 3.31017 R17 2.08491 0.00217 0.00419 0.01249 0.01668 2.10159 R18 2.12471 -0.00545 0.00052 -0.01537 -0.01486 2.10985 R19 2.70191 0.02524 -0.00363 0.00930 0.00567 2.70758 R20 2.71218 0.00933 -0.00914 0.00250 -0.00664 2.70555 A1 2.10918 -0.00185 0.00016 -0.00274 -0.00255 2.10663 A2 2.07232 0.00217 0.00040 0.00378 0.00417 2.07649 A3 2.10166 -0.00032 -0.00057 -0.00102 -0.00161 2.10005 A4 2.08443 0.00087 -0.00098 0.00058 -0.00071 2.08372 A5 2.08770 0.00083 0.00210 0.00232 0.00457 2.09227 A6 2.11106 -0.00170 -0.00111 -0.00290 -0.00386 2.10720 A7 2.08311 0.00329 -0.00025 0.00305 0.00302 2.08613 A8 2.19500 -0.00476 -0.00175 -0.00691 -0.00753 2.18748 A9 2.00507 0.00147 0.00204 0.00387 0.00451 2.00958 A10 2.10811 -0.00233 0.00177 -0.00347 -0.00164 2.10647 A11 2.02308 -0.00089 0.00122 -0.00592 -0.00582 2.01727 A12 2.15100 0.00320 -0.00325 0.00961 0.00736 2.15836 A13 2.07610 0.00155 -0.00186 0.00323 0.00110 2.07720 A14 2.11016 -0.00130 -0.00064 -0.00221 -0.00271 2.10745 A15 2.09681 -0.00025 0.00247 -0.00096 0.00164 2.09845 A16 2.10468 -0.00152 0.00089 0.00003 0.00096 2.10565 A17 2.10013 -0.00020 -0.00268 -0.00032 -0.00303 2.09710 A18 2.07837 0.00172 0.00179 0.00030 0.00206 2.08042 A19 2.01334 -0.00417 -0.00137 -0.00052 -0.00141 2.01192 A20 1.80856 0.00701 -0.00096 0.00477 0.00201 1.81058 A21 1.91473 -0.00196 0.00005 0.00161 0.00194 1.91666 A22 2.01472 -0.00123 -0.01107 -0.01094 -0.02198 1.99273 A23 1.80005 0.00131 0.00552 0.01552 0.02087 1.82092 A24 1.91265 -0.00136 0.00906 -0.01130 -0.00130 1.91135 A25 1.81067 0.00352 0.00473 0.00769 0.01092 1.82159 A26 1.93704 -0.00109 -0.00643 0.00293 -0.00329 1.93375 A27 1.95828 -0.00020 -0.00516 0.01005 0.00431 1.96259 A28 2.01968 -0.00220 -0.01598 -0.02436 -0.03990 1.97977 A29 1.92666 -0.00064 0.01900 0.00529 0.02452 1.95118 A30 1.81597 0.00048 0.00388 -0.00101 0.00315 1.81912 A31 1.75416 -0.01053 0.01446 -0.01201 -0.00034 1.75382 A32 1.78774 0.00876 0.01193 0.03445 0.04633 1.83407 A33 2.04435 -0.00559 -0.03182 -0.02917 -0.06132 1.98303 A34 1.88850 0.00251 0.01945 -0.01119 0.00777 1.89627 A35 1.90464 0.00479 -0.02524 0.01283 -0.01374 1.89090 A36 2.05607 -0.00105 0.01702 0.00286 0.02115 2.07722 D1 -0.01076 -0.00002 -0.00262 -0.00013 -0.00270 -0.01345 D2 3.13098 -0.00009 -0.00546 0.00553 0.00004 3.13102 D3 3.13848 -0.00002 -0.00033 -0.00423 -0.00450 3.13398 D4 -0.00297 -0.00009 -0.00317 0.00143 -0.00177 -0.00474 D5 0.00947 -0.00013 0.00418 -0.00687 -0.00262 0.00685 D6 -3.13436 0.00015 0.00519 -0.00099 0.00415 -3.13021 D7 -3.13990 -0.00012 0.00185 -0.00268 -0.00077 -3.14067 D8 -0.00055 0.00016 0.00286 0.00319 0.00601 0.00546 D9 -0.01341 0.00015 -0.00603 0.01450 0.00831 -0.00511 D10 3.12703 -0.00017 -0.01241 0.01971 0.00720 3.13424 D11 3.12803 0.00021 -0.00314 0.00876 0.00555 3.13358 D12 -0.01471 -0.00010 -0.00952 0.01397 0.00445 -0.01026 D13 0.03985 -0.00028 0.01349 -0.02266 -0.00894 0.03091 D14 3.13520 -0.00083 0.00559 -0.01714 -0.01109 3.12411 D15 -3.10072 0.00000 0.01917 -0.02731 -0.00794 -3.10866 D16 -0.00537 -0.00055 0.01127 -0.02179 -0.01009 -0.01546 D17 -0.78794 0.00075 -0.06102 0.00438 -0.05659 -0.84453 D18 -3.00708 -0.00035 -0.04486 0.01512 -0.02901 -3.03609 D19 1.23495 -0.00157 -0.05483 0.02494 -0.02945 1.20550 D20 2.35255 0.00045 -0.06714 0.00939 -0.05765 2.29490 D21 0.13341 -0.00065 -0.05098 0.02013 -0.03007 0.10334 D22 -1.90774 -0.00187 -0.06095 0.02994 -0.03051 -1.93825 D23 -0.04107 0.00018 -0.01193 0.01573 0.00370 -0.03737 D24 3.11614 -0.00017 -0.00948 0.01083 0.00134 3.11748 D25 -3.13292 0.00090 -0.00351 0.01025 0.00641 -3.12651 D26 0.02429 0.00055 -0.00105 0.00535 0.00405 0.02834 D27 -0.12591 0.00156 0.03272 0.01097 0.04369 -0.08222 D28 -2.30600 0.00259 0.05292 0.03391 0.08680 -2.21921 D29 1.95378 0.00282 0.05557 0.02702 0.08228 2.03606 D30 2.96817 0.00083 0.02469 0.01624 0.04119 3.00937 D31 0.78808 0.00186 0.04488 0.03919 0.08430 0.87238 D32 -1.23532 0.00208 0.04753 0.03230 0.07978 -1.15554 D33 0.01658 0.00003 0.00315 -0.00099 0.00209 0.01866 D34 -3.12280 -0.00024 0.00217 -0.00679 -0.00462 -3.12742 D35 -3.14050 0.00037 0.00070 0.00386 0.00439 -3.13611 D36 0.00330 0.00010 -0.00029 -0.00194 -0.00231 0.00099 D37 -0.18499 0.00240 0.06062 -0.01069 0.05006 -0.13493 D38 -2.13072 0.00049 0.03327 -0.00493 0.02796 -2.10275 D39 1.87454 -0.00159 0.02263 -0.01723 0.00606 1.88060 D40 -2.40327 0.00313 0.07088 -0.00648 0.06458 -2.33868 D41 1.93419 0.00122 0.04353 -0.00072 0.04248 1.97667 D42 -0.34374 -0.00086 0.03289 -0.01303 0.02058 -0.32316 D43 1.85761 0.00320 0.06423 -0.01146 0.05276 1.91038 D44 -0.08812 0.00128 0.03687 -0.00570 0.03067 -0.05745 D45 -2.36605 -0.00080 0.02623 -0.01800 0.00876 -2.35729 D46 0.18250 -0.00315 -0.05444 0.00013 -0.05472 0.12779 D47 2.04902 0.00295 -0.03153 0.02969 -0.00162 2.04740 D48 -1.97696 0.00681 -0.01306 0.03440 0.02114 -1.95582 D49 2.30838 -0.00328 -0.06885 -0.00496 -0.07405 2.23433 D50 -2.10829 0.00282 -0.04595 0.02460 -0.02095 -2.12924 D51 0.14892 0.00668 -0.02747 0.02931 0.00180 0.15072 D52 -1.91873 -0.00462 -0.05996 -0.01878 -0.07930 -1.99803 D53 -0.05221 0.00148 -0.03705 0.01078 -0.02620 -0.07842 D54 2.20500 0.00535 -0.01857 0.01549 -0.00345 2.20155 Item Value Threshold Converged? Maximum Force 0.025239 0.000450 NO RMS Force 0.004072 0.000300 NO Maximum Displacement 0.130035 0.001800 NO RMS Displacement 0.033503 0.001200 NO Predicted change in Energy=-1.865723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.397767 0.507589 -0.103273 2 6 0 -2.433335 1.512505 0.060475 3 6 0 -1.143994 1.164940 0.470458 4 6 0 -0.830611 -0.206769 0.722201 5 6 0 -1.784882 -1.200495 0.527864 6 6 0 -3.076534 -0.833425 0.123692 7 1 0 0.151319 2.845918 -0.146566 8 1 0 -4.402384 0.786776 -0.416081 9 1 0 -2.695482 2.551847 -0.129493 10 6 0 -0.013720 2.123740 0.677699 11 6 0 0.573945 -0.480420 1.131847 12 1 0 -1.541180 -2.245021 0.697430 13 1 0 -3.828710 -1.606794 -0.016249 14 16 0 1.372848 1.073716 1.010396 15 1 0 1.028414 -1.263018 0.485475 16 1 0 0.642713 -0.902386 2.163232 17 1 0 -0.219385 2.764971 1.570502 18 8 0 1.827525 1.458208 2.313592 19 8 0 2.316781 1.012274 -0.064323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.416769 1.396885 0.000000 4 C 2.789625 2.441825 1.429395 0.000000 5 C 2.432547 2.828306 2.451391 1.391363 0.000000 6 C 1.397506 2.433329 2.801504 2.407298 1.402306 7 H 4.250373 2.915698 2.210032 3.322325 4.536209 8 H 1.088599 2.151963 3.397950 3.878192 3.419297 9 H 2.161685 1.088596 2.165772 3.437017 3.916808 10 C 3.830618 2.570819 1.496584 2.469932 3.769616 11 C 4.275066 3.763419 2.469000 1.488447 2.539167 12 H 3.415393 3.914161 3.440511 2.158702 1.085900 13 H 2.159607 3.418038 3.889357 3.390276 2.153688 14 S 4.931484 3.947393 2.575723 2.564748 3.921241 15 H 4.803410 4.457337 3.258000 2.151203 2.814310 16 H 4.842578 4.440198 3.214288 2.175118 2.942196 17 H 4.242571 2.958112 2.150603 3.150309 4.388940 18 O 5.835118 4.820209 3.508999 3.517153 4.827734 19 O 5.736923 4.778013 3.505176 3.465655 4.697943 6 7 8 9 10 6 C 0.000000 7 H 4.902004 0.000000 8 H 2.162009 5.004890 0.000000 9 H 3.416047 2.862000 2.472069 0.000000 10 C 4.293318 1.108238 4.716376 2.833140 0.000000 11 C 3.803550 3.588520 5.363368 4.634089 2.707998 12 H 2.163121 5.430888 4.314880 5.002616 4.628131 13 H 1.087865 5.973630 2.493620 4.311766 5.380762 14 S 4.921426 2.443643 5.955710 4.476106 1.770821 15 H 4.143191 4.248779 5.874352 5.366449 3.548678 16 H 4.242321 4.430171 5.912625 5.322768 3.434407 17 H 4.817158 1.758493 5.035598 3.011056 1.118290 18 O 5.839268 3.284476 6.834743 5.255693 2.551326 19 O 5.703491 2.838704 6.732144 5.243788 2.686483 11 12 13 14 15 11 C 0.000000 12 H 2.788600 0.000000 13 H 4.687240 2.479812 0.000000 14 S 1.751666 4.427587 5.940988 0.000000 15 H 1.112114 2.758998 4.895054 2.419608 0.000000 16 H 1.116485 2.953072 5.023938 2.401480 1.758888 17 H 3.369622 5.254466 5.887048 2.389408 4.354191 18 O 2.593504 5.260615 6.842178 1.432790 3.374265 19 O 2.587747 5.106281 6.680485 1.431714 2.671913 16 17 18 19 16 H 0.000000 17 H 3.813666 0.000000 18 O 2.645523 2.539617 0.000000 19 O 3.380891 3.489519 2.468342 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 3.101549 -0.682881 -0.052678 2 6 0 1.904031 -1.412486 -0.032017 3 6 0 0.686783 -0.730353 0.033477 4 6 0 0.681634 0.698116 0.084665 5 6 0 1.873034 1.414903 0.032982 6 6 0 3.086394 0.714262 -0.024648 7 1 0 -0.832208 -2.147565 -0.720459 8 1 0 4.046532 -1.221519 -0.096551 9 1 0 1.931138 -2.500266 -0.064279 10 6 0 -0.665049 -1.372159 0.053489 11 6 0 -0.663038 1.334776 0.129342 12 1 0 1.868874 2.500672 0.049344 13 1 0 4.020277 1.271560 -0.051702 14 16 0 -1.782649 -0.001723 -0.039712 15 1 0 -0.764196 2.100380 -0.670917 16 1 0 -0.834808 1.902306 1.075356 17 1 0 -0.814632 -1.910932 1.021952 18 8 0 -2.577203 -0.087003 1.149530 19 8 0 -2.439124 0.117986 -1.306407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5205746 0.6880027 0.6082470 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 341.8716988956 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.010374 0.000828 -0.000400 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.984774292498E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9971 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 0.000884353 -0.002147146 0.000222915 2 6 0.005622668 -0.000784999 0.002263949 3 6 -0.002053520 -0.002749233 -0.002309947 4 6 -0.002373490 0.004979586 -0.003571389 5 6 -0.002367243 0.003270025 0.001577662 6 6 -0.001222596 0.002277563 -0.000935288 7 1 -0.002872403 -0.003342798 0.000165582 8 1 -0.000689205 -0.000804434 -0.000136891 9 1 0.000921069 -0.000029137 0.000086497 10 6 -0.007301489 -0.003038863 -0.000998242 11 6 -0.006672412 -0.009071196 0.000628184 12 1 0.000471281 -0.001038105 0.000221543 13 1 -0.001036868 -0.000159094 -0.000294054 14 16 0.002699114 0.003767662 0.003849920 15 1 0.001094802 0.000168596 0.001033730 16 1 -0.001319045 -0.000113632 -0.002513392 17 1 -0.000268132 0.001396748 -0.002753300 18 8 0.009506248 0.003966899 0.016731635 19 8 0.006976868 0.003451559 -0.013269115 ------------------------------------------------------------------- Cartesian Forces: Max 0.016731635 RMS 0.004236746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019299498 RMS 0.003503003 Search for a local minimum. Step number 49 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 49 DE= -2.56D-03 DEPred=-1.87D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 4.6488D+00 8.6779D-01 Trust test= 1.37D+00 RLast= 2.89D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.01007 0.01591 0.01664 0.01816 Eigenvalues --- 0.01927 0.02055 0.02141 0.02215 0.02367 Eigenvalues --- 0.02924 0.03732 0.05004 0.05535 0.06150 Eigenvalues --- 0.06318 0.07174 0.07829 0.08909 0.10688 Eigenvalues --- 0.11731 0.12451 0.15598 0.15991 0.16025 Eigenvalues --- 0.16129 0.16460 0.21862 0.22039 0.22666 Eigenvalues --- 0.23984 0.24698 0.30298 0.34225 0.34736 Eigenvalues --- 0.34825 0.34973 0.35051 0.35182 0.35497 Eigenvalues --- 0.36033 0.37403 0.38204 0.42947 0.45436 Eigenvalues --- 0.49949 0.52266 0.54675 0.61844 0.75657 Eigenvalues --- 1.11847 RFO step: Lambda=-2.13437540D-03 EMin= 1.51485983D-03 Quartic linear search produced a step of 0.72455. Iteration 1 RMS(Cart)= 0.04270310 RMS(Int)= 0.00123287 Iteration 2 RMS(Cart)= 0.00150990 RMS(Int)= 0.00036962 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00036962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65020 0.00038 -0.00090 0.00482 0.00398 2.65418 R2 2.64090 -0.00379 0.00118 -0.00831 -0.00702 2.63388 R3 2.05715 0.00047 0.00113 0.00049 0.00162 2.05877 R4 2.63973 -0.00564 0.00179 -0.00756 -0.00581 2.63392 R5 2.05715 -0.00026 0.00249 -0.00067 0.00183 2.05897 R6 2.70116 -0.00746 -0.00409 -0.00378 -0.00813 2.69303 R7 2.82813 -0.00450 -0.00836 -0.00969 -0.01804 2.81010 R8 2.62929 0.00124 -0.00163 -0.00276 -0.00445 2.62485 R9 2.81276 0.00418 0.00114 -0.00566 -0.00468 2.80808 R10 2.64997 0.00071 -0.00007 0.00453 0.00451 2.65448 R11 2.05205 0.00114 -0.00142 0.00182 0.00040 2.05245 R12 2.05577 0.00087 -0.00004 0.00122 0.00118 2.05695 R13 2.09427 -0.00273 0.00023 0.00304 0.00327 2.09753 R14 3.34637 0.00689 0.00545 -0.01564 -0.00999 3.33637 R15 2.11326 -0.00135 -0.00499 0.00047 -0.00452 2.10874 R16 3.31017 0.01432 -0.01708 0.03958 0.02256 3.33273 R17 2.10159 -0.00027 0.01209 0.00326 0.01535 2.11694 R18 2.10985 -0.00236 -0.01076 -0.01018 -0.02094 2.08891 R19 2.70758 0.01930 0.00411 0.00959 0.01369 2.72127 R20 2.70555 0.01441 -0.00481 0.00587 0.00106 2.70661 A1 2.10663 -0.00101 -0.00185 -0.00066 -0.00252 2.10411 A2 2.07649 0.00149 0.00302 0.00217 0.00518 2.08167 A3 2.10005 -0.00048 -0.00116 -0.00148 -0.00265 2.09740 A4 2.08372 0.00117 -0.00052 0.00252 0.00186 2.08558 A5 2.09227 0.00031 0.00331 -0.00164 0.00174 2.09401 A6 2.10720 -0.00148 -0.00280 -0.00087 -0.00360 2.10360 A7 2.08613 0.00211 0.00219 -0.00018 0.00200 2.08814 A8 2.18748 -0.00370 -0.00545 0.00474 -0.00027 2.18720 A9 2.00958 0.00159 0.00327 -0.00454 -0.00174 2.00783 A10 2.10647 -0.00183 -0.00119 -0.00068 -0.00188 2.10459 A11 2.01727 -0.00027 -0.00421 -0.00809 -0.01303 2.00424 A12 2.15836 0.00209 0.00533 0.00992 0.01573 2.17408 A13 2.07720 0.00109 0.00080 0.00262 0.00322 2.08043 A14 2.10745 -0.00078 -0.00196 0.00110 -0.00080 2.10665 A15 2.09845 -0.00031 0.00119 -0.00361 -0.00235 2.09610 A16 2.10565 -0.00151 0.00070 -0.00285 -0.00217 2.10347 A17 2.09710 0.00008 -0.00220 0.00306 0.00087 2.09797 A18 2.08042 0.00143 0.00149 -0.00019 0.00131 2.08173 A19 2.01192 -0.00403 -0.00102 -0.01889 -0.01981 1.99211 A20 1.81058 0.00614 0.00146 0.02889 0.02983 1.84040 A21 1.91666 -0.00171 0.00141 0.00069 0.00164 1.91830 A22 1.99273 -0.00088 -0.01593 -0.01882 -0.03449 1.95824 A23 1.82092 0.00045 0.01512 -0.00672 0.00853 1.82946 A24 1.91135 -0.00011 -0.00094 0.01652 0.01536 1.92671 A25 1.82159 0.00231 0.00791 0.01603 0.02305 1.84464 A26 1.93375 -0.00099 -0.00238 0.00547 0.00333 1.93708 A27 1.96259 -0.00056 0.00312 -0.01197 -0.00927 1.95332 A28 1.97977 -0.00053 -0.02891 -0.01014 -0.03857 1.94120 A29 1.95118 -0.00026 0.01777 0.00038 0.01806 1.96925 A30 1.81912 -0.00008 0.00228 -0.00063 0.00187 1.82099 A31 1.75382 -0.00962 -0.00025 -0.02851 -0.03007 1.72375 A32 1.83407 0.00537 0.03357 -0.00466 0.02940 1.86347 A33 1.98303 -0.00238 -0.04443 0.00358 -0.04139 1.94164 A34 1.89627 0.00302 0.00563 0.03154 0.03703 1.93330 A35 1.89090 0.00437 -0.00995 0.00397 -0.00816 1.88274 A36 2.07722 -0.00200 0.01532 -0.00811 0.00783 2.08505 D1 -0.01345 0.00017 -0.00195 0.00696 0.00502 -0.00843 D2 3.13102 0.00009 0.00003 0.00377 0.00377 3.13479 D3 3.13398 0.00006 -0.00326 0.00025 -0.00300 3.13098 D4 -0.00474 -0.00001 -0.00128 -0.00293 -0.00425 -0.00898 D5 0.00685 -0.00014 -0.00190 -0.00406 -0.00592 0.00093 D6 -3.13021 -0.00010 0.00301 -0.00902 -0.00601 -3.13622 D7 -3.14067 -0.00002 -0.00056 0.00275 0.00220 -3.13847 D8 0.00546 0.00002 0.00435 -0.00221 0.00211 0.00758 D9 -0.00511 0.00005 0.00602 0.00596 0.01195 0.00684 D10 3.13424 0.00018 0.00522 0.01437 0.01947 -3.12948 D11 3.13358 0.00013 0.00402 0.00917 0.01321 -3.13639 D12 -0.01026 0.00025 0.00322 0.01758 0.02073 0.01048 D13 0.03091 -0.00041 -0.00648 -0.02233 -0.02870 0.00221 D14 3.12411 -0.00043 -0.00803 0.00359 -0.00461 3.11950 D15 -3.10866 -0.00052 -0.00575 -0.02992 -0.03548 3.13905 D16 -0.01546 -0.00053 -0.00731 -0.00399 -0.01139 -0.02684 D17 -0.84453 0.00108 -0.04101 -0.03236 -0.07339 -0.91792 D18 -3.03609 0.00014 -0.02102 -0.01809 -0.03905 -3.07514 D19 1.20550 -0.00220 -0.02134 -0.05280 -0.07413 1.13137 D20 2.29490 0.00120 -0.04177 -0.02427 -0.06617 2.22873 D21 0.10334 0.00026 -0.02178 -0.01000 -0.03183 0.07151 D22 -1.93825 -0.00208 -0.02211 -0.04471 -0.06691 -2.00516 D23 -0.03737 0.00047 0.00268 0.02509 0.02772 -0.00964 D24 3.11748 0.00009 0.00097 0.01520 0.01616 3.13364 D25 -3.12651 0.00056 0.00464 -0.00245 0.00206 -3.12445 D26 0.02834 0.00019 0.00293 -0.01235 -0.00950 0.01883 D27 -0.08222 0.00085 0.03166 0.01807 0.05002 -0.03221 D28 -2.21921 0.00061 0.06289 0.01744 0.08048 -2.13873 D29 2.03606 0.00171 0.05962 0.02218 0.08181 2.11787 D30 3.00937 0.00071 0.02985 0.04450 0.07461 3.08398 D31 0.87238 0.00047 0.06108 0.04387 0.10507 0.97746 D32 -1.15554 0.00157 0.05781 0.04862 0.10640 -1.04913 D33 0.01866 -0.00020 0.00151 -0.01205 -0.01056 0.00811 D34 -3.12742 -0.00024 -0.00335 -0.00714 -0.01047 -3.13789 D35 -3.13611 0.00017 0.00318 -0.00217 0.00095 -3.13516 D36 0.00099 0.00013 -0.00168 0.00275 0.00103 0.00202 D37 -0.13493 0.00099 0.03627 0.02056 0.05606 -0.07887 D38 -2.10275 -0.00041 0.02026 -0.00156 0.01833 -2.08442 D39 1.88060 -0.00040 0.00439 0.01035 0.01536 1.89595 D40 -2.33868 0.00213 0.04679 0.03511 0.08127 -2.25741 D41 1.97667 0.00073 0.03078 0.01299 0.04355 2.02022 D42 -0.32316 0.00073 0.01491 0.02490 0.04058 -0.28259 D43 1.91038 0.00218 0.03823 0.04405 0.08183 1.99220 D44 -0.05745 0.00078 0.02222 0.02193 0.04410 -0.01335 D45 -2.35729 0.00078 0.00635 0.03383 0.04113 -2.31616 D46 0.12779 -0.00149 -0.03964 -0.02309 -0.06218 0.06561 D47 2.04740 0.00129 -0.00117 -0.03030 -0.03127 2.01613 D48 -1.95582 0.00411 0.01531 -0.01488 0.00061 -1.95521 D49 2.23433 -0.00148 -0.05365 -0.01151 -0.06489 2.16944 D50 -2.12924 0.00130 -0.01518 -0.01872 -0.03398 -2.16322 D51 0.15072 0.00412 0.00131 -0.00330 -0.00210 0.14862 D52 -1.99803 -0.00213 -0.05746 -0.01891 -0.07630 -2.07433 D53 -0.07842 0.00065 -0.01899 -0.02612 -0.04539 -0.12380 D54 2.20155 0.00347 -0.00250 -0.01070 -0.01351 2.18804 Item Value Threshold Converged? Maximum Force 0.019299 0.000450 NO RMS Force 0.003503 0.000300 NO Maximum Displacement 0.153076 0.001800 NO RMS Displacement 0.042624 0.001200 NO Predicted change in Energy=-1.700533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.401511 0.509390 -0.097286 2 6 0 -2.424150 1.506647 0.054227 3 6 0 -1.138844 1.151804 0.460166 4 6 0 -0.830769 -0.217361 0.707882 5 6 0 -1.798888 -1.200119 0.545784 6 6 0 -3.092733 -0.828002 0.144967 7 1 0 0.184674 2.772000 -0.185291 8 1 0 -4.407642 0.791992 -0.405103 9 1 0 -2.674141 2.548491 -0.143792 10 6 0 -0.012939 2.099137 0.675075 11 6 0 0.576838 -0.478147 1.106310 12 1 0 -1.564193 -2.244980 0.726937 13 1 0 -3.853275 -1.596769 0.020936 14 16 0 1.382013 1.090442 1.067184 15 1 0 1.064909 -1.202120 0.404470 16 1 0 0.641724 -0.969008 2.094621 17 1 0 -0.248926 2.783484 1.524315 18 8 0 1.815371 1.475028 2.385516 19 8 0 2.328041 1.072245 -0.008042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404533 0.000000 3 C 2.417253 1.393811 0.000000 4 C 2.790193 2.436869 1.425092 0.000000 5 C 2.429889 2.821199 2.444285 1.389009 0.000000 6 C 1.393789 2.430191 2.799405 2.409614 1.404692 7 H 4.241211 2.909372 2.189372 3.281030 4.499635 8 H 1.089456 2.157767 3.400470 3.879633 3.417351 9 H 2.165448 1.089562 2.161628 3.431225 3.910711 10 C 3.821813 2.559381 1.487039 2.456844 3.753854 11 C 4.272135 3.748629 2.453123 1.485972 2.545488 12 H 3.411984 3.907272 3.433691 2.156273 1.086109 13 H 2.157307 3.416827 3.887894 3.392670 2.157152 14 S 4.957390 3.960579 2.593638 2.595351 3.954322 15 H 4.809359 4.430984 3.224995 2.157639 2.867283 16 H 4.830928 4.437529 3.215542 2.157836 2.899810 17 H 4.211874 2.919429 2.141669 3.163885 4.385088 18 O 5.857698 4.838331 3.541022 3.560996 4.858385 19 O 5.757824 4.772410 3.499263 3.486217 4.743617 6 7 8 9 10 6 C 0.000000 7 H 4.879599 0.000000 8 H 2.157764 5.005808 0.000000 9 H 3.414573 2.867839 2.481652 0.000000 10 C 4.281856 1.109967 4.710502 2.820365 0.000000 11 C 3.809506 3.519302 5.361219 4.614343 2.678841 12 H 2.164013 5.390806 4.311603 4.996751 4.613071 13 H 1.088490 5.952622 2.488978 4.312850 5.369898 14 S 4.955226 2.414530 5.981372 4.477137 1.765533 15 H 4.182499 4.112938 5.880536 5.324300 3.483285 16 H 4.215116 4.404774 5.903037 5.327124 3.443429 17 H 4.799237 1.763772 4.998361 2.952874 1.115898 18 O 5.866302 3.309133 6.854195 5.263596 2.580279 19 O 5.746229 2.741279 6.753194 5.217237 2.646005 11 12 13 14 15 11 C 0.000000 12 H 2.801721 0.000000 13 H 4.696303 2.481635 0.000000 14 S 1.763606 4.463287 5.976955 0.000000 15 H 1.120236 2.846703 4.948878 2.407402 0.000000 16 H 1.105401 2.892185 4.989918 2.417641 1.757850 17 H 3.390406 5.258440 5.868399 2.394853 4.343415 18 O 2.642957 5.292523 6.867368 1.440036 3.413921 19 O 2.590792 5.166590 6.732990 1.432275 2.634085 16 17 18 19 16 H 0.000000 17 H 3.898680 0.000000 18 O 2.726789 2.591341 0.000000 19 O 3.381060 3.452132 2.480763 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 3.106662 -0.696219 -0.033733 2 6 0 1.897965 -1.411589 -0.030588 3 6 0 0.689995 -0.717724 0.014906 4 6 0 0.696382 0.706943 0.049125 5 6 0 1.894911 1.408848 0.034890 6 6 0 3.105435 0.697207 -0.001942 7 1 0 -0.834834 -2.074986 -0.776350 8 1 0 4.048906 -1.242514 -0.059283 9 1 0 1.909811 -2.500633 -0.062033 10 6 0 -0.659536 -1.341825 0.038372 11 6 0 -0.649362 1.336848 0.066544 12 1 0 1.901847 2.494776 0.053489 13 1 0 4.045444 1.245966 -0.009619 14 16 0 -1.801019 0.003879 -0.018218 15 1 0 -0.775630 2.037467 -0.798395 16 1 0 -0.795324 1.973700 0.958188 17 1 0 -0.792248 -1.924915 0.980510 18 8 0 -2.588228 -0.068169 1.185450 19 8 0 -2.460070 0.072437 -1.288007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5400331 0.6809921 0.6041934 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 341.6522267790 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006121 -0.000552 0.001277 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.100310254089 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9971 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 0.000515980 0.000846721 0.000210610 2 6 0.001898424 0.000345013 0.000915848 3 6 -0.004341763 -0.003745023 -0.002749393 4 6 -0.000632849 0.004544691 -0.001974190 5 6 -0.002818852 0.000634203 -0.000176188 6 6 0.000508369 -0.000367924 -0.000001252 7 1 -0.003150787 -0.001157732 0.000117331 8 1 0.000009936 -0.000263209 -0.000225107 9 1 0.000410043 -0.000550969 0.000225925 10 6 -0.003360018 0.005717654 -0.000291749 11 6 0.001993040 -0.009163592 -0.001901221 12 1 0.000338121 -0.001039254 0.000254842 13 1 -0.000569869 -0.000114898 -0.000049979 14 16 -0.003743226 0.000891019 0.005660401 15 1 -0.001769532 0.001146387 0.002825262 16 1 -0.000042888 -0.001318798 0.001736990 17 1 -0.000091220 0.001808727 -0.002011898 18 8 0.004950297 -0.000425691 0.008027230 19 8 0.009896794 0.002212675 -0.010593462 ------------------------------------------------------------------- Cartesian Forces: Max 0.010593462 RMS 0.003256423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014461433 RMS 0.002309872 Search for a local minimum. Step number 50 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 50 DE= -1.83D-03 DEPred=-1.70D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 4.6488D+00 1.0648D+00 Trust test= 1.08D+00 RLast= 3.55D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.01000 0.01547 0.01664 0.01811 Eigenvalues --- 0.01940 0.02056 0.02142 0.02216 0.02365 Eigenvalues --- 0.03037 0.03585 0.04780 0.05479 0.06172 Eigenvalues --- 0.06285 0.07097 0.08041 0.09263 0.10641 Eigenvalues --- 0.11988 0.12541 0.15985 0.15993 0.16045 Eigenvalues --- 0.16143 0.18882 0.21771 0.22045 0.22704 Eigenvalues --- 0.22992 0.24627 0.29877 0.34160 0.34720 Eigenvalues --- 0.34825 0.34986 0.35048 0.35193 0.35829 Eigenvalues --- 0.35966 0.37373 0.38405 0.42184 0.45455 Eigenvalues --- 0.47205 0.52147 0.52480 0.61522 0.73579 Eigenvalues --- 0.93094 RFO step: Lambda=-1.40618721D-03 EMin= 1.79349785D-03 Quartic linear search produced a step of 0.17029. Iteration 1 RMS(Cart)= 0.02140435 RMS(Int)= 0.00040037 Iteration 2 RMS(Cart)= 0.00040698 RMS(Int)= 0.00006980 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65418 -0.00074 0.00068 0.00075 0.00145 2.65563 R2 2.63388 -0.00019 -0.00120 -0.00274 -0.00391 2.62997 R3 2.05877 -0.00001 0.00028 0.00024 0.00052 2.05929 R4 2.63392 -0.00262 -0.00099 -0.00340 -0.00440 2.62952 R5 2.05897 -0.00066 0.00031 0.00074 0.00105 2.06003 R6 2.69303 -0.00147 -0.00138 -0.00028 -0.00172 2.69132 R7 2.81010 0.00163 -0.00307 -0.01073 -0.01380 2.79630 R8 2.62485 0.00236 -0.00076 0.00233 0.00156 2.62641 R9 2.80808 0.00465 -0.00080 0.00776 0.00694 2.81502 R10 2.65448 -0.00028 0.00077 0.00263 0.00341 2.65789 R11 2.05245 0.00112 0.00007 0.00230 0.00237 2.05482 R12 2.05695 0.00049 0.00020 0.00007 0.00027 2.05722 R13 2.09753 -0.00135 0.00056 -0.00665 -0.00609 2.09144 R14 3.33637 0.00942 -0.00170 0.03710 0.03542 3.37179 R15 2.10874 -0.00040 -0.00077 -0.00276 -0.00353 2.10522 R16 3.33273 0.00851 0.00384 0.00066 0.00452 3.33725 R17 2.11694 -0.00328 0.00261 -0.00688 -0.00427 2.11267 R18 2.08891 0.00214 -0.00357 0.00072 -0.00284 2.08606 R19 2.72127 0.00872 0.00233 0.01048 0.01281 2.73408 R20 2.70661 0.01446 0.00018 0.01855 0.01873 2.72533 A1 2.10411 -0.00014 -0.00043 -0.00158 -0.00203 2.10208 A2 2.08167 0.00032 0.00088 0.00100 0.00188 2.08355 A3 2.09740 -0.00018 -0.00045 0.00059 0.00014 2.09755 A4 2.08558 0.00042 0.00032 0.00274 0.00301 2.08859 A5 2.09401 0.00009 0.00030 -0.00107 -0.00075 2.09326 A6 2.10360 -0.00050 -0.00061 -0.00167 -0.00226 2.10134 A7 2.08814 0.00146 0.00034 0.00181 0.00212 2.09025 A8 2.18720 -0.00259 -0.00005 -0.00653 -0.00649 2.18072 A9 2.00783 0.00113 -0.00030 0.00469 0.00431 2.01215 A10 2.10459 -0.00168 -0.00032 -0.00510 -0.00548 2.09910 A11 2.00424 0.00192 -0.00222 0.01100 0.00866 2.01290 A12 2.17408 -0.00024 0.00268 -0.00576 -0.00300 2.17108 A13 2.08043 0.00040 0.00055 0.00379 0.00427 2.08470 A14 2.10665 -0.00032 -0.00014 0.00009 -0.00003 2.10663 A15 2.09610 -0.00008 -0.00040 -0.00387 -0.00425 2.09185 A16 2.10347 -0.00046 -0.00037 -0.00158 -0.00197 2.10150 A17 2.09797 -0.00009 0.00015 0.00217 0.00233 2.10030 A18 2.08173 0.00055 0.00022 -0.00059 -0.00036 2.08138 A19 1.99211 -0.00168 -0.00337 -0.00300 -0.00637 1.98575 A20 1.84040 0.00017 0.00508 -0.01112 -0.00616 1.83424 A21 1.91830 -0.00021 0.00028 0.01110 0.01131 1.92962 A22 1.95824 0.00156 -0.00587 0.00357 -0.00226 1.95598 A23 1.82946 -0.00090 0.00145 -0.00025 0.00124 1.83070 A24 1.92671 0.00113 0.00261 0.00043 0.00298 1.92969 A25 1.84464 -0.00110 0.00392 -0.01123 -0.00742 1.83722 A26 1.93708 -0.00063 0.00057 -0.00045 0.00016 1.93723 A27 1.95332 0.00094 -0.00158 0.01418 0.01258 1.96590 A28 1.94120 0.00124 -0.00657 0.00623 -0.00033 1.94087 A29 1.96925 0.00028 0.00308 -0.00083 0.00230 1.97155 A30 1.82099 -0.00067 0.00032 -0.00719 -0.00687 1.81412 A31 1.72375 -0.00214 -0.00512 0.00473 -0.00054 1.72321 A32 1.86347 0.00322 0.00501 0.03548 0.04075 1.90421 A33 1.94164 -0.00095 -0.00705 -0.02902 -0.03599 1.90565 A34 1.93330 -0.00078 0.00631 -0.03148 -0.02518 1.90812 A35 1.88274 0.00189 -0.00139 0.01836 0.01665 1.89940 A36 2.08505 -0.00144 0.00133 0.00143 0.00300 2.08805 D1 -0.00843 0.00018 0.00086 0.00411 0.00499 -0.00344 D2 3.13479 0.00016 0.00064 0.00301 0.00369 3.13848 D3 3.13098 0.00016 -0.00051 0.00541 0.00489 3.13588 D4 -0.00898 0.00015 -0.00072 0.00431 0.00360 -0.00538 D5 0.00093 -0.00006 -0.00101 -0.00646 -0.00748 -0.00656 D6 -3.13622 -0.00011 -0.00102 -0.00654 -0.00758 3.13939 D7 -3.13847 -0.00005 0.00037 -0.00777 -0.00739 3.13733 D8 0.00758 -0.00009 0.00036 -0.00785 -0.00749 0.00009 D9 0.00684 -0.00011 0.00203 0.00678 0.00888 0.01572 D10 -3.12948 0.00032 0.00332 0.01360 0.01696 -3.11252 D11 -3.13639 -0.00010 0.00225 0.00789 0.01018 -3.12621 D12 0.01048 0.00033 0.00353 0.01471 0.01826 0.02874 D13 0.00221 -0.00007 -0.00489 -0.01569 -0.02057 -0.01836 D14 3.11950 -0.00007 -0.00079 -0.00983 -0.01067 3.10883 D15 3.13905 -0.00047 -0.00604 -0.02186 -0.02793 3.11112 D16 -0.02684 -0.00047 -0.00194 -0.01600 -0.01803 -0.04487 D17 -0.91792 0.00105 -0.01250 0.01050 -0.00200 -0.91992 D18 -3.07514 0.00001 -0.00665 0.01590 0.00916 -3.06598 D19 1.13137 -0.00131 -0.01262 0.01595 0.00330 1.13467 D20 2.22873 0.00146 -0.01127 0.01705 0.00576 2.23450 D21 0.07151 0.00042 -0.00542 0.02244 0.01692 0.08843 D22 -2.00516 -0.00090 -0.01139 0.02250 0.01106 -1.99410 D23 -0.00964 0.00019 0.00472 0.01335 0.01807 0.00843 D24 3.13364 0.00007 0.00275 0.01029 0.01302 -3.13653 D25 -3.12445 0.00016 0.00035 0.00665 0.00707 -3.11739 D26 0.01883 0.00004 -0.00162 0.00360 0.00201 0.02084 D27 -0.03221 0.00023 0.00852 0.00009 0.00858 -0.02363 D28 -2.13873 -0.00024 0.01370 -0.00029 0.01341 -2.12532 D29 2.11787 0.00041 0.01393 0.00009 0.01399 2.13186 D30 3.08398 0.00022 0.01271 0.00624 0.01891 3.10289 D31 0.97746 -0.00026 0.01789 0.00585 0.02374 1.00120 D32 -1.04913 0.00039 0.01812 0.00624 0.02433 -1.02481 D33 0.00811 -0.00012 -0.00180 -0.00235 -0.00416 0.00395 D34 -3.13789 -0.00008 -0.00178 -0.00226 -0.00405 3.14124 D35 -3.13516 0.00000 0.00016 0.00070 0.00086 -3.13430 D36 0.00202 0.00004 0.00018 0.00079 0.00096 0.00298 D37 -0.07887 -0.00013 0.00955 -0.01962 -0.01017 -0.08904 D38 -2.08442 0.00059 0.00312 0.00177 0.00481 -2.07962 D39 1.89595 0.00064 0.00262 -0.00637 -0.00360 1.89235 D40 -2.25741 0.00088 0.01384 -0.01044 0.00330 -2.25411 D41 2.02022 0.00159 0.00742 0.01094 0.01827 2.03849 D42 -0.28259 0.00165 0.00691 0.00281 0.00986 -0.27273 D43 1.99220 0.00031 0.01393 -0.01262 0.00125 1.99345 D44 -0.01335 0.00102 0.00751 0.00877 0.01622 0.00287 D45 -2.31616 0.00107 0.00700 0.00063 0.00781 -2.30835 D46 0.06561 -0.00014 -0.01059 0.01151 0.00102 0.06663 D47 2.01613 0.00220 -0.00532 0.04333 0.03801 2.05414 D48 -1.95521 0.00122 0.00010 0.03539 0.03554 -1.91967 D49 2.16944 -0.00089 -0.01105 0.00750 -0.00351 2.16593 D50 -2.16322 0.00145 -0.00579 0.03932 0.03347 -2.12974 D51 0.14862 0.00047 -0.00036 0.03138 0.03101 0.17963 D52 -2.07433 -0.00072 -0.01299 0.00204 -0.01092 -2.08525 D53 -0.12380 0.00162 -0.00773 0.03386 0.02606 -0.09774 D54 2.18804 0.00063 -0.00230 0.02592 0.02360 2.21163 Item Value Threshold Converged? Maximum Force 0.014461 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.109512 0.001800 NO RMS Displacement 0.021436 0.001200 NO Predicted change in Energy=-7.591773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.398851 0.509018 -0.110301 2 6 0 -2.417995 1.504294 0.038745 3 6 0 -1.137745 1.152673 0.455337 4 6 0 -0.827042 -0.213971 0.708413 5 6 0 -1.802630 -1.192961 0.561970 6 6 0 -3.096411 -0.823894 0.151910 7 1 0 0.165549 2.777703 -0.173671 8 1 0 -4.401409 0.790328 -0.431638 9 1 0 -2.663095 2.545450 -0.171682 10 6 0 -0.029125 2.105740 0.683912 11 6 0 0.582699 -0.483834 1.106967 12 1 0 -1.574356 -2.237886 0.757874 13 1 0 -3.858091 -1.593285 0.037882 14 16 0 1.384588 1.089253 1.073534 15 1 0 1.068683 -1.200538 0.399842 16 1 0 0.658488 -0.985077 2.087578 17 1 0 -0.267351 2.786657 1.532835 18 8 0 1.851480 1.417077 2.403125 19 8 0 2.308174 1.117409 -0.033758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405300 0.000000 3 C 2.418025 1.391484 0.000000 4 C 2.794138 2.435574 1.424184 0.000000 5 C 2.428292 2.815603 2.440377 1.389834 0.000000 6 C 1.391718 2.427656 2.799154 2.414899 1.406496 7 H 4.225624 2.888146 2.175993 3.273136 4.492334 8 H 1.089731 2.159847 3.401400 3.883868 3.416774 9 H 2.166140 1.090119 2.158628 3.429294 3.905683 10 C 3.812526 2.546503 1.479737 2.453229 3.747215 11 C 4.280215 3.754719 2.462255 1.489644 2.547484 12 H 3.409984 3.902920 3.431916 2.158045 1.087362 13 H 2.156973 3.415973 3.887780 3.396966 2.158668 14 S 4.961797 3.962661 2.597759 2.592877 3.953297 15 H 4.810581 4.427576 3.226299 2.159236 2.875896 16 H 4.850257 4.456392 3.234290 2.168755 2.903067 17 H 4.206404 2.915824 2.142076 3.161755 4.374588 18 O 5.891338 4.881221 3.577604 3.564667 4.853316 19 O 5.739873 4.742532 3.480634 3.486111 4.753042 6 7 8 9 10 6 C 0.000000 7 H 4.870101 0.000000 8 H 2.156215 4.987314 0.000000 9 H 3.412470 2.838163 2.483901 0.000000 10 C 4.274813 1.106743 4.700173 2.804137 0.000000 11 C 3.816232 3.528692 5.369555 4.620247 2.694290 12 H 2.164074 5.389914 4.310133 4.992968 4.610889 13 H 1.088632 5.944742 2.489428 4.312894 5.362940 14 S 4.958717 2.427435 5.986039 4.478260 1.784275 15 H 4.189432 4.119584 5.880205 5.318386 3.495333 16 H 4.227536 4.417550 5.924615 5.348064 3.463559 17 H 4.790263 1.760581 4.993487 2.950110 1.114033 18 O 5.879758 3.366533 6.894006 5.318294 2.639437 19 O 5.745666 2.714221 6.729323 5.174151 2.637198 11 12 13 14 15 11 C 0.000000 12 H 2.802044 0.000000 13 H 4.700472 2.479787 0.000000 14 S 1.765997 4.463726 5.979487 0.000000 15 H 1.117976 2.861806 4.955639 2.407654 0.000000 16 H 1.103896 2.885002 4.997065 2.420403 1.750182 17 H 3.405885 5.249272 5.857661 2.412683 4.355041 18 O 2.627412 5.272757 6.874290 1.446814 3.387894 19 O 2.615816 5.192180 6.736157 1.442185 2.664062 16 17 18 19 16 H 0.000000 17 H 3.923122 0.000000 18 O 2.700582 2.668819 0.000000 19 O 3.412034 3.445857 2.497352 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 3.110496 -0.689838 -0.024957 2 6 0 1.901625 -1.406235 -0.008386 3 6 0 0.693242 -0.717323 0.029517 4 6 0 0.691151 0.706857 0.031758 5 6 0 1.890378 1.409219 0.018314 6 6 0 3.105720 0.701766 -0.007844 7 1 0 -0.812197 -2.105198 -0.706964 8 1 0 4.054221 -1.234182 -0.049225 9 1 0 1.914918 -2.496148 -0.024927 10 6 0 -0.642557 -1.351459 0.085488 11 6 0 -0.656200 1.342218 0.029687 12 1 0 1.897027 2.496542 0.024661 13 1 0 4.043215 1.255034 -0.018651 14 16 0 -1.803093 0.000072 -0.015298 15 1 0 -0.782072 2.011546 -0.856895 16 1 0 -0.811251 2.012413 0.893043 17 1 0 -0.771799 -1.907681 1.042036 18 8 0 -2.611437 0.020542 1.184466 19 8 0 -2.444276 -0.021129 -1.306938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278354 0.6794116 0.6033074 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 341.3238508401 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.016296 0.000984 -0.001032 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101011919613 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9971 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 0.000327383 0.002122515 -0.000146977 2 6 -0.000935853 0.000936359 -0.000124407 3 6 -0.005154631 -0.005833975 -0.001670310 4 6 -0.000851552 0.001027296 -0.000112090 5 6 -0.002495620 0.000090071 -0.000934600 6 6 0.002236135 -0.001787589 0.000791295 7 1 -0.001581404 -0.000190379 -0.000849167 8 1 0.000158666 -0.000066079 -0.000071297 9 1 0.000185924 -0.000679683 0.000355477 10 6 0.006580495 0.003358472 0.005494412 11 6 0.000543786 -0.005214198 -0.004984851 12 1 0.000377767 -0.000414330 0.000174221 13 1 -0.000430538 -0.000057968 -0.000033259 14 16 -0.001214269 0.003995011 0.002011973 15 1 -0.001598579 0.000477435 0.001900679 16 1 -0.000787182 -0.000961063 0.002356374 17 1 -0.000204015 0.001444480 -0.001777041 18 8 0.000883189 0.000672680 -0.000345867 19 8 0.003960299 0.001080946 -0.002034565 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580495 RMS 0.002262120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007021683 RMS 0.001196604 Search for a local minimum. Step number 51 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 50 51 DE= -7.02D-04 DEPred=-7.59D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 4.6488D+00 4.2081D-01 Trust test= 9.24D-01 RLast= 1.40D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.01040 0.01549 0.01663 0.01818 Eigenvalues --- 0.01947 0.02055 0.02143 0.02215 0.02359 Eigenvalues --- 0.02891 0.03698 0.05058 0.05794 0.06270 Eigenvalues --- 0.06474 0.07736 0.08021 0.09308 0.10487 Eigenvalues --- 0.11993 0.12626 0.15983 0.16019 0.16067 Eigenvalues --- 0.16158 0.18614 0.21891 0.22044 0.22699 Eigenvalues --- 0.23298 0.24872 0.28739 0.34290 0.34754 Eigenvalues --- 0.34828 0.34982 0.35083 0.35355 0.35781 Eigenvalues --- 0.35908 0.37109 0.38212 0.40987 0.45027 Eigenvalues --- 0.48222 0.52272 0.55488 0.61322 0.69995 Eigenvalues --- 0.83290 RFO step: Lambda=-5.87391942D-04 EMin= 1.66426354D-03 Quartic linear search produced a step of -0.04754. Iteration 1 RMS(Cart)= 0.02858453 RMS(Int)= 0.00047205 Iteration 2 RMS(Cart)= 0.00055011 RMS(Int)= 0.00007231 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65563 -0.00098 -0.00007 0.00109 0.00103 2.65666 R2 2.62997 0.00165 0.00019 0.00103 0.00122 2.63119 R3 2.05929 -0.00014 -0.00002 -0.00001 -0.00003 2.05926 R4 2.62952 -0.00004 0.00021 -0.00101 -0.00081 2.62872 R5 2.06003 -0.00076 -0.00005 -0.00167 -0.00172 2.05831 R6 2.69132 -0.00096 0.00008 -0.00301 -0.00290 2.68841 R7 2.79630 0.00676 0.00066 0.00718 0.00786 2.80416 R8 2.62641 0.00097 -0.00007 0.00020 0.00012 2.62653 R9 2.81502 0.00136 -0.00033 -0.00268 -0.00300 2.81202 R10 2.65789 -0.00149 -0.00016 -0.00054 -0.00069 2.65720 R11 2.05482 0.00051 -0.00011 0.00190 0.00179 2.05661 R12 2.05722 0.00035 -0.00001 0.00127 0.00126 2.05847 R13 2.09144 0.00026 0.00029 0.00424 0.00453 2.09597 R14 3.37179 0.00021 -0.00168 -0.01323 -0.01494 3.35685 R15 2.10522 -0.00043 0.00017 -0.00187 -0.00170 2.10351 R16 3.33725 0.00702 -0.00021 0.01645 0.01620 3.35345 R17 2.11267 -0.00220 0.00020 -0.00516 -0.00496 2.10771 R18 2.08606 0.00248 0.00014 0.00201 0.00214 2.08820 R19 2.73408 0.00012 -0.00061 0.00319 0.00258 2.73666 R20 2.72533 0.00412 -0.00089 0.00546 0.00457 2.72990 A1 2.10208 0.00007 0.00010 -0.00015 -0.00005 2.10203 A2 2.08355 -0.00002 -0.00009 0.00077 0.00068 2.08423 A3 2.09755 -0.00005 -0.00001 -0.00062 -0.00063 2.09692 A4 2.08859 -0.00038 -0.00014 -0.00128 -0.00144 2.08715 A5 2.09326 0.00027 0.00004 0.00034 0.00038 2.09364 A6 2.10134 0.00011 0.00011 0.00094 0.00105 2.10239 A7 2.09025 0.00057 -0.00010 0.00225 0.00217 2.09242 A8 2.18072 -0.00091 0.00031 -0.00040 -0.00003 2.18069 A9 2.01215 0.00033 -0.00021 -0.00193 -0.00223 2.00992 A10 2.09910 -0.00010 0.00026 -0.00098 -0.00072 2.09838 A11 2.01290 -0.00009 -0.00041 -0.00395 -0.00452 2.00838 A12 2.17108 0.00020 0.00014 0.00516 0.00535 2.17643 A13 2.08470 -0.00017 -0.00020 0.00071 0.00049 2.08519 A14 2.10663 -0.00022 0.00000 -0.00107 -0.00106 2.10557 A15 2.09185 0.00038 0.00020 0.00036 0.00057 2.09242 A16 2.10150 0.00001 0.00009 -0.00060 -0.00050 2.10100 A17 2.10030 -0.00026 -0.00011 -0.00030 -0.00041 2.09989 A18 2.08138 0.00026 0.00002 0.00090 0.00091 2.08229 A19 1.98575 -0.00125 0.00030 -0.02122 -0.02089 1.96485 A20 1.83424 0.00021 0.00029 0.01121 0.01121 1.84546 A21 1.92962 0.00003 -0.00054 0.00588 0.00513 1.93475 A22 1.95598 0.00079 0.00011 -0.00238 -0.00207 1.95391 A23 1.83070 -0.00067 -0.00006 -0.00993 -0.01002 1.82068 A24 1.92969 0.00096 -0.00014 0.01759 0.01725 1.94694 A25 1.83722 0.00062 0.00035 0.00753 0.00766 1.84487 A26 1.93723 -0.00047 -0.00001 0.00480 0.00481 1.94204 A27 1.96590 -0.00084 -0.00060 -0.01100 -0.01151 1.95439 A28 1.94087 0.00064 0.00002 0.00263 0.00263 1.94350 A29 1.97155 0.00011 -0.00011 -0.00316 -0.00317 1.96837 A30 1.81412 -0.00008 0.00033 -0.00086 -0.00055 1.81357 A31 1.72321 -0.00108 0.00003 -0.00857 -0.00879 1.71442 A32 1.90421 -0.00017 -0.00194 0.00548 0.00361 1.90782 A33 1.90565 0.00080 0.00171 0.00208 0.00388 1.90952 A34 1.90812 0.00114 0.00120 0.00261 0.00384 1.91196 A35 1.89940 0.00068 -0.00079 0.00781 0.00713 1.90653 A36 2.08805 -0.00133 -0.00014 -0.00929 -0.00949 2.07856 D1 -0.00344 0.00008 -0.00024 0.00372 0.00348 0.00004 D2 3.13848 0.00013 -0.00018 0.00653 0.00636 -3.13834 D3 3.13588 0.00006 -0.00023 0.00230 0.00206 3.13794 D4 -0.00538 0.00011 -0.00017 0.00511 0.00494 -0.00044 D5 -0.00656 -0.00002 0.00036 -0.00177 -0.00143 -0.00798 D6 3.13939 -0.00007 0.00036 -0.00319 -0.00283 3.13655 D7 3.13733 0.00000 0.00035 -0.00034 0.00000 3.13733 D8 0.00009 -0.00005 0.00036 -0.00176 -0.00140 -0.00131 D9 0.01572 -0.00008 -0.00042 -0.00035 -0.00074 0.01498 D10 -3.11252 0.00004 -0.00081 0.00629 0.00550 -3.10702 D11 -3.12621 -0.00012 -0.00048 -0.00317 -0.00364 -3.12985 D12 0.02874 0.00000 -0.00087 0.00347 0.00260 0.03134 D13 -0.01836 0.00001 0.00098 -0.00500 -0.00407 -0.02243 D14 3.10883 0.00008 0.00051 0.01178 0.01214 3.12097 D15 3.11112 -0.00010 0.00133 -0.01101 -0.00971 3.10142 D16 -0.04487 -0.00004 0.00086 0.00577 0.00650 -0.03837 D17 -0.91992 0.00049 0.00010 -0.04495 -0.04496 -0.96487 D18 -3.06598 0.00011 -0.00044 -0.03693 -0.03748 -3.10346 D19 1.13467 -0.00117 -0.00016 -0.06741 -0.06760 1.06707 D20 2.23450 0.00060 -0.00027 -0.03861 -0.03901 2.19549 D21 0.08843 0.00022 -0.00080 -0.03059 -0.03153 0.05691 D22 -1.99410 -0.00105 -0.00053 -0.06107 -0.06165 -2.05575 D23 0.00843 0.00004 -0.00086 0.00690 0.00607 0.01450 D24 -3.13653 0.00004 -0.00062 0.00687 0.00626 -3.13026 D25 -3.11739 -0.00002 -0.00034 -0.01139 -0.01170 -3.12909 D26 0.02084 -0.00003 -0.00010 -0.01142 -0.01150 0.00934 D27 -0.02363 -0.00002 -0.00041 0.02341 0.02299 -0.00064 D28 -2.12532 -0.00091 -0.00064 0.01309 0.01247 -2.11286 D29 2.13186 0.00002 -0.00067 0.01798 0.01730 2.14916 D30 3.10289 0.00004 -0.00090 0.04091 0.03997 -3.14033 D31 1.00120 -0.00085 -0.00113 0.03059 0.02944 1.03064 D32 -1.02481 0.00009 -0.00116 0.03548 0.03428 -0.99053 D33 0.00395 -0.00005 0.00020 -0.00357 -0.00337 0.00058 D34 3.14124 0.00000 0.00019 -0.00216 -0.00198 3.13926 D35 -3.13430 -0.00004 -0.00004 -0.00354 -0.00356 -3.13786 D36 0.00298 0.00001 -0.00005 -0.00213 -0.00217 0.00081 D37 -0.08904 -0.00007 0.00048 0.03932 0.03968 -0.04936 D38 -2.07962 -0.00080 -0.00023 0.03850 0.03823 -2.04139 D39 1.89235 0.00046 0.00017 0.04480 0.04486 1.93721 D40 -2.25411 0.00086 -0.00016 0.05941 0.05920 -2.19491 D41 2.03849 0.00013 -0.00087 0.05860 0.05775 2.09624 D42 -0.27273 0.00139 -0.00047 0.06489 0.06438 -0.20834 D43 1.99345 0.00059 -0.00006 0.06198 0.06192 2.05538 D44 0.00287 -0.00014 -0.00077 0.06116 0.06047 0.06334 D45 -2.30835 0.00111 -0.00037 0.06745 0.06710 -2.24124 D46 0.06663 0.00016 -0.00005 -0.03642 -0.03644 0.03019 D47 2.05414 -0.00014 -0.00181 -0.03337 -0.03520 2.01895 D48 -1.91967 -0.00047 -0.00169 -0.03743 -0.03908 -1.95875 D49 2.16593 0.00032 0.00017 -0.02463 -0.02447 2.14146 D50 -2.12974 0.00002 -0.00159 -0.02159 -0.02322 -2.15297 D51 0.17963 -0.00031 -0.00147 -0.02565 -0.02711 0.15252 D52 -2.08525 0.00072 0.00052 -0.02600 -0.02546 -2.11071 D53 -0.09774 0.00041 -0.00124 -0.02295 -0.02421 -0.12195 D54 2.21163 0.00009 -0.00112 -0.02701 -0.02810 2.18354 Item Value Threshold Converged? Maximum Force 0.007022 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.116183 0.001800 NO RMS Displacement 0.028537 0.001200 NO Predicted change in Energy=-3.123568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404497 0.510983 -0.094668 2 6 0 -2.418986 1.503694 0.045668 3 6 0 -1.135415 1.145615 0.444747 4 6 0 -0.824541 -0.220860 0.689754 5 6 0 -1.805804 -1.196296 0.557608 6 6 0 -3.102966 -0.823702 0.162968 7 1 0 0.180383 2.736674 -0.213400 8 1 0 -4.410015 0.794967 -0.404124 9 1 0 -2.664251 2.545788 -0.154976 10 6 0 -0.019075 2.096842 0.670358 11 6 0 0.585595 -0.485802 1.084262 12 1 0 -1.578026 -2.242303 0.753578 13 1 0 -3.869351 -1.590665 0.058129 14 16 0 1.386241 1.097831 1.097626 15 1 0 1.080846 -1.185276 0.370486 16 1 0 0.652114 -1.007074 2.056343 17 1 0 -0.270127 2.817383 1.480826 18 8 0 1.807945 1.416207 2.445966 19 8 0 2.355491 1.150150 0.027723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405845 0.000000 3 C 2.417118 1.391057 0.000000 4 C 2.794116 2.435403 1.422647 0.000000 5 C 2.428187 2.815674 2.438587 1.389898 0.000000 6 C 1.392366 2.428654 2.798011 2.414983 1.406129 7 H 4.221275 2.888612 2.167015 3.251548 4.472991 8 H 1.089714 2.160741 3.400962 3.883825 3.416428 9 H 2.166110 1.089208 2.158123 3.428184 3.904857 10 C 3.815927 2.549831 1.483897 2.453751 3.748316 11 C 4.278352 3.750237 2.456090 1.488058 2.549697 12 H 3.411173 3.903952 3.430636 2.158251 1.088309 13 H 2.157861 3.417421 3.887300 3.397968 2.159452 14 S 4.971632 3.968765 2.605242 2.606311 3.967844 15 H 4.817880 4.425482 3.217201 2.159289 2.892729 16 H 4.836057 4.447294 3.229020 2.160141 2.885025 17 H 4.198325 2.898802 2.148718 3.188116 4.395481 18 O 5.868885 4.861690 3.569519 3.562899 4.842545 19 O 5.796635 4.787583 3.515730 3.525699 4.806554 6 7 8 9 10 6 C 0.000000 7 H 4.857810 0.000000 8 H 2.156400 4.987822 0.000000 9 H 3.412774 2.851631 2.484984 0.000000 10 C 4.277547 1.109142 4.704227 2.807078 0.000000 11 C 3.816863 3.497496 5.367661 4.613866 2.684585 12 H 2.164877 5.368171 4.311084 4.993113 4.611446 13 H 1.089297 5.932954 2.489425 4.313691 5.366299 14 S 4.971806 2.420473 5.995295 4.480188 1.776371 15 H 4.204531 4.066134 5.888204 5.312505 3.474485 16 H 4.209409 4.403398 5.909857 5.339573 3.464931 17 H 4.797836 1.754957 4.978140 2.912292 1.113132 18 O 5.860573 3.385974 6.868186 5.295413 2.637053 19 O 5.805957 2.703015 6.788573 5.213348 2.635862 11 12 13 14 15 11 C 0.000000 12 H 2.806404 0.000000 13 H 4.703213 2.481622 0.000000 14 S 1.774572 4.479033 5.994148 0.000000 15 H 1.115353 2.886809 4.976581 2.415486 0.000000 16 H 1.105029 2.862955 4.977658 2.426665 1.748622 17 H 3.435193 5.276353 5.865949 2.418110 4.367981 18 O 2.639321 5.264377 6.853811 1.448178 3.406464 19 O 2.631567 5.244822 6.801591 1.444602 2.682614 16 17 18 19 16 H 0.000000 17 H 3.975955 0.000000 18 O 2.712940 2.685735 0.000000 19 O 3.416197 3.432935 2.493690 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 3.114140 -0.695787 -0.012375 2 6 0 1.901999 -1.407901 -0.009927 3 6 0 0.697169 -0.712848 0.008078 4 6 0 0.699370 0.709795 0.005378 5 6 0 1.901335 1.407689 0.011747 6 6 0 3.114316 0.696493 0.003127 7 1 0 -0.806035 -2.066058 -0.769836 8 1 0 4.056403 -1.243056 -0.023027 9 1 0 1.911020 -2.497034 -0.019060 10 6 0 -0.646152 -1.341556 0.054621 11 6 0 -0.647490 1.342431 -0.002021 12 1 0 1.910802 2.495923 0.020339 13 1 0 4.054732 1.246200 0.005934 14 16 0 -1.808507 0.000369 -0.005888 15 1 0 -0.781654 1.998098 -0.894273 16 1 0 -0.787600 2.026911 0.854102 17 1 0 -0.768424 -1.946983 0.980673 18 8 0 -2.578704 0.022443 1.220296 19 8 0 -2.503953 -0.023669 -1.271847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5345747 0.6757161 0.6004804 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 341.0862762412 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000054 -0.002404 0.000720 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101381583201 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9971 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 0.000713208 0.001994656 -0.000071540 2 6 -0.001506709 0.000286254 -0.000199962 3 6 -0.003006200 -0.003918285 -0.000273470 4 6 -0.000684393 0.001807443 0.000242429 5 6 -0.002051902 -0.000776482 -0.001098929 6 6 0.001948805 -0.001393732 0.000557724 7 1 -0.000951974 0.000053680 -0.000475146 8 1 0.000219910 -0.000006341 -0.000027120 9 1 0.000076994 -0.000324245 0.000167646 10 6 0.002434874 0.005177340 0.001387113 11 6 0.002887381 -0.003628298 -0.003074194 12 1 0.000230987 -0.000008969 0.000016868 13 1 -0.000143225 0.000183665 0.000017284 14 16 -0.000662369 0.000393714 0.002764264 15 1 -0.001208401 0.000330803 0.001177743 16 1 -0.000080008 -0.000705619 0.002078115 17 1 0.000060692 0.000475917 -0.000972129 18 8 -0.000011182 -0.000241578 -0.001406923 19 8 0.001733509 0.000300077 -0.000809773 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177340 RMS 0.001551657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004060690 RMS 0.000769172 Search for a local minimum. Step number 52 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 49 50 51 52 DE= -3.70D-04 DEPred=-3.12D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 4.6488D+00 7.2238D-01 Trust test= 1.18D+00 RLast= 2.41D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00937 0.01611 0.01647 0.01843 Eigenvalues --- 0.01960 0.02056 0.02143 0.02225 0.02359 Eigenvalues --- 0.02852 0.03599 0.05109 0.05765 0.06239 Eigenvalues --- 0.06508 0.07454 0.08074 0.09402 0.10097 Eigenvalues --- 0.11837 0.12522 0.15993 0.16010 0.16057 Eigenvalues --- 0.16146 0.21233 0.21868 0.22050 0.22761 Eigenvalues --- 0.23119 0.25150 0.26524 0.33375 0.34737 Eigenvalues --- 0.34821 0.34850 0.35008 0.35122 0.35542 Eigenvalues --- 0.36243 0.37052 0.38080 0.40888 0.44979 Eigenvalues --- 0.48165 0.52251 0.58779 0.60135 0.62986 Eigenvalues --- 0.80484 RFO step: Lambda=-2.47034160D-04 EMin= 1.95379926D-03 Quartic linear search produced a step of 0.34492. Iteration 1 RMS(Cart)= 0.01467608 RMS(Int)= 0.00015266 Iteration 2 RMS(Cart)= 0.00016392 RMS(Int)= 0.00003943 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65666 -0.00155 0.00035 -0.00277 -0.00241 2.65425 R2 2.63119 0.00126 0.00042 0.00165 0.00209 2.63328 R3 2.05926 -0.00020 -0.00001 -0.00050 -0.00051 2.05875 R4 2.62872 0.00023 -0.00028 0.00082 0.00053 2.62925 R5 2.05831 -0.00036 -0.00059 -0.00060 -0.00120 2.05711 R6 2.68841 0.00027 -0.00100 -0.00300 -0.00401 2.68440 R7 2.80416 0.00406 0.00271 0.00392 0.00662 2.81078 R8 2.62653 0.00097 0.00004 0.00376 0.00380 2.63032 R9 2.81202 0.00191 -0.00103 0.00356 0.00255 2.81457 R10 2.65720 -0.00137 -0.00024 -0.00274 -0.00298 2.65422 R11 2.05661 0.00006 0.00062 0.00045 0.00106 2.05767 R12 2.05847 -0.00003 0.00043 -0.00031 0.00013 2.05860 R13 2.09597 0.00024 0.00156 -0.00024 0.00133 2.09730 R14 3.35685 0.00220 -0.00515 0.00869 0.00352 3.36037 R15 2.10351 -0.00041 -0.00059 -0.00345 -0.00404 2.09948 R16 3.35345 0.00258 0.00559 0.00529 0.01089 3.36434 R17 2.10771 -0.00150 -0.00171 -0.00708 -0.00879 2.09892 R18 2.08820 0.00216 0.00074 0.00570 0.00644 2.09464 R19 2.73666 -0.00137 0.00089 -0.00153 -0.00064 2.73602 R20 2.72990 0.00177 0.00158 0.00377 0.00535 2.73525 A1 2.10203 0.00023 -0.00002 0.00033 0.00031 2.10234 A2 2.08423 -0.00018 0.00023 0.00012 0.00035 2.08458 A3 2.09692 -0.00006 -0.00022 -0.00044 -0.00066 2.09626 A4 2.08715 -0.00036 -0.00050 -0.00073 -0.00125 2.08590 A5 2.09364 0.00021 0.00013 0.00082 0.00096 2.09460 A6 2.10239 0.00016 0.00036 -0.00008 0.00029 2.10268 A7 2.09242 0.00046 0.00075 0.00168 0.00244 2.09486 A8 2.18069 -0.00093 -0.00001 -0.00360 -0.00355 2.17714 A9 2.00992 0.00047 -0.00077 0.00208 0.00120 2.01112 A10 2.09838 -0.00038 -0.00025 -0.00117 -0.00142 2.09696 A11 2.00838 0.00083 -0.00156 0.00644 0.00479 2.01317 A12 2.17643 -0.00045 0.00184 -0.00526 -0.00337 2.17305 A13 2.08519 -0.00028 0.00017 -0.00025 -0.00009 2.08510 A14 2.10557 -0.00009 -0.00037 -0.00096 -0.00132 2.10425 A15 2.09242 0.00036 0.00020 0.00120 0.00141 2.09383 A16 2.10100 0.00033 -0.00017 0.00029 0.00012 2.10112 A17 2.09989 -0.00039 -0.00014 -0.00151 -0.00166 2.09823 A18 2.08229 0.00006 0.00032 0.00123 0.00154 2.08383 A19 1.96485 -0.00017 -0.00721 -0.00444 -0.01160 1.95325 A20 1.84546 -0.00145 0.00387 -0.00553 -0.00188 1.84357 A21 1.93475 0.00051 0.00177 0.00622 0.00791 1.94267 A22 1.95391 0.00111 -0.00071 0.00392 0.00328 1.95719 A23 1.82068 -0.00058 -0.00346 -0.00426 -0.00774 1.81294 A24 1.94694 0.00068 0.00595 0.00458 0.01046 1.95740 A25 1.84487 -0.00097 0.00264 -0.00708 -0.00458 1.84029 A26 1.94204 0.00002 0.00166 0.00218 0.00385 1.94589 A27 1.95439 0.00020 -0.00397 0.00027 -0.00374 1.95064 A28 1.94350 0.00080 0.00091 0.01048 0.01139 1.95489 A29 1.96837 0.00022 -0.00109 -0.00706 -0.00814 1.96023 A30 1.81357 -0.00020 -0.00019 0.00177 0.00161 1.81518 A31 1.71442 0.00113 -0.00303 0.00483 0.00166 1.71608 A32 1.90782 -0.00027 0.00124 0.00189 0.00318 1.91099 A33 1.90952 -0.00003 0.00134 -0.00391 -0.00253 1.90699 A34 1.91196 0.00001 0.00132 -0.00065 0.00069 1.91265 A35 1.90653 -0.00030 0.00246 -0.00270 -0.00018 1.90635 A36 2.07856 -0.00028 -0.00327 0.00120 -0.00210 2.07646 D1 0.00004 0.00004 0.00120 0.00142 0.00261 0.00265 D2 -3.13834 -0.00003 0.00220 -0.00168 0.00052 -3.13782 D3 3.13794 0.00008 0.00071 0.00359 0.00430 -3.14095 D4 -0.00044 0.00001 0.00170 0.00049 0.00220 0.00176 D5 -0.00798 0.00003 -0.00049 0.00253 0.00203 -0.00596 D6 3.13655 -0.00002 -0.00098 0.00054 -0.00043 3.13612 D7 3.13733 0.00000 0.00000 0.00034 0.00033 3.13767 D8 -0.00131 -0.00006 -0.00048 -0.00165 -0.00213 -0.00344 D9 0.01498 -0.00012 -0.00026 -0.00710 -0.00735 0.00763 D10 -3.10702 -0.00020 0.00190 -0.01702 -0.01510 -3.12212 D11 -3.12985 -0.00006 -0.00125 -0.00399 -0.00524 -3.13509 D12 0.03134 -0.00013 0.00090 -0.01390 -0.01299 0.01835 D13 -0.02243 0.00014 -0.00140 0.00905 0.00763 -0.01480 D14 3.12097 0.00005 0.00419 0.00417 0.00831 3.12928 D15 3.10142 0.00020 -0.00335 0.01796 0.01461 3.11603 D16 -0.03837 0.00010 0.00224 0.01308 0.01530 -0.02307 D17 -0.96487 0.00021 -0.01551 -0.00584 -0.02138 -0.98625 D18 -3.10346 -0.00007 -0.01293 -0.00432 -0.01729 -3.12075 D19 1.06707 -0.00029 -0.02332 -0.00992 -0.03326 1.03381 D20 2.19549 0.00014 -0.01345 -0.01533 -0.02881 2.16668 D21 0.05691 -0.00015 -0.01087 -0.01381 -0.02473 0.03218 D22 -2.05575 -0.00036 -0.02126 -0.01942 -0.04070 -2.09645 D23 0.01450 -0.00008 0.00209 -0.00512 -0.00301 0.01149 D24 -3.13026 -0.00008 0.00216 -0.00513 -0.00296 -3.13322 D25 -3.12909 0.00003 -0.00404 0.00027 -0.00375 -3.13284 D26 0.00934 0.00002 -0.00397 0.00026 -0.00370 0.00564 D27 -0.00064 -0.00004 0.00793 -0.00565 0.00226 0.00162 D28 -2.11286 -0.00041 0.00430 -0.01516 -0.01086 -2.12372 D29 2.14916 -0.00030 0.00597 -0.01892 -0.01296 2.13620 D30 -3.14033 -0.00014 0.01379 -0.01079 0.00297 -3.13736 D31 1.03064 -0.00051 0.01015 -0.02029 -0.01015 1.02049 D32 -0.99053 -0.00039 0.01182 -0.02405 -0.01224 -1.00278 D33 0.00058 -0.00002 -0.00116 -0.00063 -0.00179 -0.00121 D34 3.13926 0.00003 -0.00068 0.00133 0.00065 3.13991 D35 -3.13786 -0.00001 -0.00123 -0.00062 -0.00184 -3.13970 D36 0.00081 0.00003 -0.00075 0.00134 0.00060 0.00141 D37 -0.04936 0.00010 0.01369 0.00886 0.02249 -0.02687 D38 -2.04139 -0.00033 0.01318 0.00682 0.01997 -2.02142 D39 1.93721 0.00027 0.01547 0.00683 0.02224 1.95945 D40 -2.19491 0.00062 0.02042 0.01565 0.03607 -2.15883 D41 2.09624 0.00018 0.01992 0.01361 0.03356 2.12980 D42 -0.20834 0.00079 0.02221 0.01362 0.03582 -0.17252 D43 2.05538 0.00019 0.02136 0.01552 0.03688 2.09225 D44 0.06334 -0.00024 0.02086 0.01347 0.03436 0.09770 D45 -2.24124 0.00036 0.02314 0.01348 0.03663 -2.20462 D46 0.03019 0.00000 -0.01257 -0.00222 -0.01479 0.01540 D47 2.01895 0.00021 -0.01214 0.00185 -0.01030 2.00865 D48 -1.95875 -0.00038 -0.01348 0.00078 -0.01267 -1.97142 D49 2.14146 -0.00014 -0.00844 0.00189 -0.00656 2.13490 D50 -2.15297 0.00008 -0.00801 0.00596 -0.00207 -2.15503 D51 0.15252 -0.00051 -0.00935 0.00489 -0.00444 0.14808 D52 -2.11071 0.00028 -0.00878 0.00651 -0.00229 -2.11300 D53 -0.12195 0.00050 -0.00835 0.01059 0.00220 -0.11975 D54 2.18354 -0.00009 -0.00969 0.00952 -0.00017 2.18336 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.068075 0.001800 NO RMS Displacement 0.014677 0.001200 NO Predicted change in Energy=-1.498925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.406296 0.512889 -0.085037 2 6 0 -2.423075 1.505296 0.060631 3 6 0 -1.136811 1.144005 0.448979 4 6 0 -0.822903 -0.220951 0.686140 5 6 0 -1.804434 -1.198163 0.548087 6 6 0 -3.101463 -0.824658 0.159521 7 1 0 0.179835 2.714438 -0.241258 8 1 0 -4.412903 0.797092 -0.389759 9 1 0 -2.670044 2.548411 -0.128883 10 6 0 -0.015864 2.098418 0.660949 11 6 0 0.587558 -0.491573 1.080715 12 1 0 -1.573269 -2.245537 0.735742 13 1 0 -3.868328 -1.590624 0.050301 14 16 0 1.385929 1.099489 1.107297 15 1 0 1.080356 -1.192763 0.374215 16 1 0 0.648557 -1.009419 2.058850 17 1 0 -0.264486 2.845460 1.444802 18 8 0 1.793243 1.415599 2.460224 19 8 0 2.369959 1.156747 0.047361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404569 0.000000 3 C 2.415376 1.391338 0.000000 4 C 2.794128 2.435517 1.420525 0.000000 5 C 2.427861 2.815852 2.437478 1.391907 0.000000 6 C 1.393472 2.428719 2.796297 2.415289 1.404554 7 H 4.210885 2.885880 2.162462 3.237601 4.457448 8 H 1.089443 2.159588 3.399501 3.883564 3.415364 9 H 2.165026 1.088576 2.158027 3.427179 3.904406 10 C 3.816468 2.550851 1.487399 2.455895 3.752222 11 C 4.280046 3.753928 2.459199 1.489405 2.550410 12 H 3.412122 3.904701 3.429537 2.159735 1.088872 13 H 2.157905 3.416663 3.885656 3.399251 2.159045 14 S 4.973046 3.970983 2.607601 2.607658 3.971189 15 H 4.821847 4.433046 3.222097 2.159656 2.890031 16 H 4.832753 4.444277 3.227455 2.161298 2.887074 17 H 4.201460 2.893351 2.155821 3.207847 4.418872 18 O 5.859048 4.852157 3.564279 3.559479 4.840589 19 O 5.813537 4.805710 3.529717 3.535600 4.818910 6 7 8 9 10 6 C 0.000000 7 H 4.842803 0.000000 8 H 2.156770 4.979107 0.000000 9 H 3.412754 2.856922 2.484498 0.000000 10 C 4.279804 1.109845 4.704401 2.805530 0.000000 11 C 3.816860 3.491756 5.369131 4.616991 2.692281 12 H 2.164787 5.350631 4.311365 4.993238 4.615306 13 H 1.089365 5.916603 2.488253 4.312725 5.368743 14 S 4.973661 2.425144 5.996589 4.480897 1.778232 15 H 4.203475 4.056596 5.892290 5.321184 3.480774 16 H 4.207640 4.401966 5.905722 5.334552 3.471921 17 H 4.813539 1.748538 4.977027 2.889885 1.110996 18 O 5.854069 3.404126 6.857201 5.282771 2.641307 19 O 5.820224 2.703026 6.806442 5.231580 2.637307 11 12 13 14 15 11 C 0.000000 12 H 2.804384 0.000000 13 H 4.703678 2.483150 0.000000 14 S 1.780332 4.481529 5.996763 0.000000 15 H 1.110702 2.877631 4.975207 2.425944 0.000000 16 H 1.108438 2.866202 4.977381 2.428305 1.748731 17 H 3.463283 5.304143 5.883125 2.426148 4.388850 18 O 2.644622 5.264138 6.848247 1.447841 3.415142 19 O 2.638510 5.253423 6.816472 1.447431 2.700020 16 17 18 19 16 H 0.000000 17 H 4.008840 0.000000 18 O 2.711479 2.703670 0.000000 19 O 3.420759 3.427083 2.494297 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 3.114314 -0.696926 -0.007241 2 6 0 1.903179 -1.408232 -0.004084 3 6 0 0.699012 -0.711296 0.005060 4 6 0 0.699813 0.709225 0.001751 5 6 0 1.903827 1.407598 0.007185 6 6 0 3.115069 0.696516 0.001904 7 1 0 -0.792126 -2.045654 -0.814843 8 1 0 4.056475 -1.243878 -0.015010 9 1 0 1.911031 -2.496773 -0.007726 10 6 0 -0.646605 -1.344455 0.033037 11 6 0 -0.645850 1.347567 -0.004278 12 1 0 1.912355 2.496424 0.012544 13 1 0 4.056686 1.244299 0.004565 14 16 0 -1.809616 0.000263 -0.002279 15 1 0 -0.777904 2.010297 -0.885759 16 1 0 -0.783725 2.024038 0.862908 17 1 0 -0.773115 -1.984184 0.932511 18 8 0 -2.567877 0.015704 1.231028 19 8 0 -2.521168 -0.016798 -1.262620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5302827 0.6749321 0.5996173 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 340.9326258579 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001722 -0.000668 0.000068 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101574076485 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9971 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 0.000410141 0.001498586 -0.000059616 2 6 -0.001456355 0.000131866 -0.000372802 3 6 -0.000621849 -0.001894473 0.000433950 4 6 -0.000527115 -0.000036252 0.000302146 5 6 -0.000825516 -0.000453922 -0.000725839 6 6 0.001319069 -0.001025125 0.000502287 7 1 -0.000191680 -0.000108140 -0.000338706 8 1 0.000024988 -0.000002557 0.000007678 9 1 0.000036172 -0.000012798 0.000067668 10 6 0.001222512 0.002950566 0.000236804 11 6 0.001574260 -0.000226291 -0.000018551 12 1 0.000156762 0.000283280 -0.000015970 13 1 -0.000082851 0.000132682 -0.000044531 14 16 -0.000077230 -0.000672743 -0.000190507 15 1 -0.000183438 -0.000013874 0.000047446 16 1 -0.000128020 -0.000232788 0.000594513 17 1 0.000049212 0.000025989 -0.000067664 18 8 -0.000440656 -0.000421982 -0.001453329 19 8 -0.000258406 0.000077977 0.001095022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950566 RMS 0.000743316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001811396 RMS 0.000393268 Search for a local minimum. Step number 53 out of a maximum of 114 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 50 51 52 53 DE= -1.92D-04 DEPred=-1.50D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.6488D+00 3.9497D-01 Trust test= 1.28D+00 RLast= 1.32D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00180 0.00835 0.01603 0.01622 0.01827 Eigenvalues --- 0.01923 0.02057 0.02143 0.02225 0.02367 Eigenvalues --- 0.02884 0.03702 0.05048 0.05837 0.06254 Eigenvalues --- 0.06538 0.07279 0.08162 0.09394 0.10248 Eigenvalues --- 0.11669 0.12497 0.15959 0.16005 0.16047 Eigenvalues --- 0.16160 0.21502 0.21688 0.22072 0.22661 Eigenvalues --- 0.23447 0.24242 0.27709 0.33698 0.34776 Eigenvalues --- 0.34799 0.34862 0.35078 0.35111 0.35494 Eigenvalues --- 0.36268 0.37145 0.38164 0.40959 0.45392 Eigenvalues --- 0.48737 0.52180 0.53693 0.61836 0.63199 Eigenvalues --- 0.82838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 RFO step: Lambda=-3.10164859D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41241 -0.41241 Iteration 1 RMS(Cart)= 0.01377004 RMS(Int)= 0.00010480 Iteration 2 RMS(Cart)= 0.00012427 RMS(Int)= 0.00002487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65425 -0.00099 -0.00099 -0.00131 -0.00230 2.65195 R2 2.63328 0.00108 0.00086 0.00213 0.00301 2.63629 R3 2.05875 -0.00003 -0.00021 0.00005 -0.00016 2.05859 R4 2.62925 0.00071 0.00022 0.00190 0.00211 2.63136 R5 2.05711 -0.00003 -0.00049 -0.00012 -0.00062 2.05649 R6 2.68440 0.00049 -0.00165 0.00055 -0.00112 2.68328 R7 2.81078 0.00181 0.00273 0.00340 0.00610 2.81688 R8 2.63032 0.00001 0.00157 0.00006 0.00162 2.63194 R9 2.81457 0.00067 0.00105 -0.00017 0.00090 2.81547 R10 2.65422 -0.00078 -0.00123 -0.00145 -0.00267 2.65155 R11 2.05767 -0.00024 0.00044 -0.00063 -0.00019 2.05748 R12 2.05860 -0.00003 0.00005 0.00015 0.00021 2.05881 R13 2.09730 0.00018 0.00055 0.00065 0.00120 2.09850 R14 3.36037 0.00053 0.00145 -0.00201 -0.00057 3.35980 R15 2.09948 -0.00004 -0.00166 0.00015 -0.00152 2.09796 R16 3.36434 -0.00021 0.00449 -0.00433 0.00018 3.36452 R17 2.09892 -0.00010 -0.00362 0.00069 -0.00294 2.09598 R18 2.09464 0.00063 0.00266 0.00092 0.00357 2.09822 R19 2.73602 -0.00157 -0.00026 -0.00169 -0.00195 2.73407 R20 2.73525 -0.00097 0.00221 -0.00193 0.00028 2.73553 A1 2.10234 0.00008 0.00013 0.00011 0.00024 2.10258 A2 2.08458 -0.00005 0.00014 0.00054 0.00068 2.08526 A3 2.09626 -0.00004 -0.00027 -0.00065 -0.00092 2.09534 A4 2.08590 -0.00036 -0.00052 -0.00122 -0.00176 2.08414 A5 2.09460 0.00023 0.00040 0.00128 0.00169 2.09629 A6 2.10268 0.00013 0.00012 -0.00006 0.00007 2.10275 A7 2.09486 0.00021 0.00101 0.00079 0.00180 2.09667 A8 2.17714 -0.00048 -0.00146 -0.00202 -0.00342 2.17372 A9 2.01112 0.00028 0.00050 0.00126 0.00166 2.01278 A10 2.09696 -0.00008 -0.00059 0.00000 -0.00059 2.09636 A11 2.01317 0.00014 0.00198 -0.00128 0.00065 2.01382 A12 2.17305 -0.00006 -0.00139 0.00128 -0.00005 2.17300 A13 2.08510 -0.00018 -0.00004 -0.00060 -0.00066 2.08444 A14 2.10425 -0.00013 -0.00054 -0.00124 -0.00177 2.10248 A15 2.09383 0.00031 0.00058 0.00185 0.00244 2.09627 A16 2.10112 0.00033 0.00005 0.00099 0.00104 2.10217 A17 2.09823 -0.00033 -0.00068 -0.00191 -0.00259 2.09564 A18 2.08383 0.00000 0.00063 0.00092 0.00155 2.08538 A19 1.95325 0.00021 -0.00479 -0.00172 -0.00647 1.94678 A20 1.84357 -0.00108 -0.00078 -0.00278 -0.00369 1.83988 A21 1.94267 0.00033 0.00326 0.00150 0.00480 1.94747 A22 1.95719 0.00045 0.00135 0.00212 0.00346 1.96064 A23 1.81294 -0.00012 -0.00319 0.00099 -0.00222 1.81072 A24 1.95740 0.00029 0.00431 0.00001 0.00435 1.96175 A25 1.84029 -0.00041 -0.00189 0.00030 -0.00166 1.83863 A26 1.94589 0.00010 0.00159 0.00011 0.00172 1.94761 A27 1.95064 0.00000 -0.00154 -0.00155 -0.00313 1.94751 A28 1.95489 0.00011 0.00470 -0.00059 0.00412 1.95901 A29 1.96023 0.00027 -0.00336 0.00185 -0.00151 1.95872 A30 1.81518 -0.00004 0.00066 -0.00015 0.00052 1.81570 A31 1.71608 0.00108 0.00069 0.00293 0.00353 1.71962 A32 1.91099 -0.00035 0.00131 -0.00094 0.00042 1.91141 A33 1.90699 0.00000 -0.00105 0.00184 0.00077 1.90776 A34 1.91265 -0.00033 0.00028 -0.00591 -0.00562 1.90703 A35 1.90635 -0.00015 -0.00007 0.00477 0.00471 1.91106 A36 2.07646 -0.00004 -0.00087 -0.00177 -0.00264 2.07382 D1 0.00265 -0.00003 0.00108 -0.00193 -0.00085 0.00180 D2 -3.13782 -0.00006 0.00021 -0.00089 -0.00067 -3.13849 D3 -3.14095 0.00001 0.00177 -0.00048 0.00129 -3.13967 D4 0.00176 -0.00001 0.00091 0.00056 0.00147 0.00322 D5 -0.00596 0.00005 0.00084 0.00191 0.00275 -0.00321 D6 3.13612 0.00004 -0.00018 0.00287 0.00269 3.13881 D7 3.13767 0.00001 0.00014 0.00046 0.00059 3.13826 D8 -0.00344 -0.00001 -0.00088 0.00141 0.00053 -0.00291 D9 0.00763 -0.00007 -0.00303 -0.00187 -0.00490 0.00273 D10 -3.12212 -0.00015 -0.00623 -0.00433 -0.01055 -3.13267 D11 -3.13509 -0.00004 -0.00216 -0.00291 -0.00508 -3.14017 D12 0.01835 -0.00012 -0.00536 -0.00537 -0.01073 0.00762 D13 -0.01480 0.00015 0.00314 0.00574 0.00888 -0.00592 D14 3.12928 0.00009 0.00343 0.00524 0.00867 3.13795 D15 3.11603 0.00022 0.00603 0.00795 0.01399 3.13002 D16 -0.02307 0.00016 0.00631 0.00745 0.01379 -0.00929 D17 -0.98625 -0.00005 -0.00882 -0.00996 -0.01878 -1.00503 D18 -3.12075 -0.00001 -0.00713 -0.00974 -0.01687 -3.13761 D19 1.03381 0.00013 -0.01372 -0.00885 -0.02256 1.01125 D20 2.16668 -0.00013 -0.01188 -0.01232 -0.02418 2.14249 D21 0.03218 -0.00009 -0.01020 -0.01209 -0.02227 0.00991 D22 -2.09645 0.00005 -0.01678 -0.01120 -0.02797 -2.12442 D23 0.01149 -0.00013 -0.00124 -0.00575 -0.00698 0.00451 D24 -3.13322 -0.00007 -0.00122 -0.00289 -0.00410 -3.13732 D25 -3.13284 -0.00007 -0.00155 -0.00520 -0.00675 -3.13959 D26 0.00564 -0.00001 -0.00153 -0.00234 -0.00387 0.00177 D27 0.00162 -0.00016 0.00093 0.00114 0.00205 0.00367 D28 -2.12372 -0.00009 -0.00448 0.00161 -0.00289 -2.12661 D29 2.13620 -0.00010 -0.00534 0.00270 -0.00266 2.13355 D30 -3.13736 -0.00022 0.00123 0.00061 0.00183 -3.13552 D31 1.02049 -0.00014 -0.00418 0.00108 -0.00311 1.01738 D32 -1.00278 -0.00016 -0.00505 0.00217 -0.00287 -1.00565 D33 -0.00121 0.00003 -0.00074 0.00195 0.00122 0.00001 D34 3.13991 0.00004 0.00027 0.00101 0.00127 3.14118 D35 -3.13970 -0.00003 -0.00076 -0.00088 -0.00164 -3.14134 D36 0.00141 -0.00002 0.00025 -0.00183 -0.00158 -0.00017 D37 -0.02687 -0.00001 0.00927 0.01100 0.02025 -0.00661 D38 -2.02142 -0.00003 0.00824 0.01652 0.02474 -1.99668 D39 1.95945 0.00030 0.00917 0.01815 0.02730 1.98675 D40 -2.15883 0.00018 0.01488 0.01370 0.02859 -2.13024 D41 2.12980 0.00017 0.01384 0.01922 0.03308 2.16288 D42 -0.17252 0.00049 0.01477 0.02085 0.03564 -0.13688 D43 2.09225 -0.00014 0.01521 0.01104 0.02624 2.11849 D44 0.09770 -0.00015 0.01417 0.01657 0.03073 0.12843 D45 -2.20462 0.00017 0.01510 0.01820 0.03328 -2.17133 D46 0.01540 0.00011 -0.00610 -0.00725 -0.01337 0.00203 D47 2.00865 0.00011 -0.00425 -0.00885 -0.01311 1.99554 D48 -1.97142 -0.00032 -0.00523 -0.01208 -0.01732 -1.98874 D49 2.13490 0.00002 -0.00270 -0.00726 -0.00998 2.12493 D50 -2.15503 0.00003 -0.00085 -0.00886 -0.00972 -2.16475 D51 0.14808 -0.00041 -0.00183 -0.01209 -0.01392 0.13416 D52 -2.11300 0.00023 -0.00094 -0.00662 -0.00758 -2.12058 D53 -0.11975 0.00023 0.00091 -0.00822 -0.00732 -0.12707 D54 2.18336 -0.00021 -0.00007 -0.01145 -0.01153 2.17184 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.058353 0.001800 NO RMS Displacement 0.013774 0.001200 NO Predicted change in Energy=-4.970893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.408421 0.515051 -0.074253 2 6 0 -2.426465 1.506989 0.071407 3 6 0 -1.137074 1.142400 0.450189 4 6 0 -0.821594 -0.222349 0.682861 5 6 0 -1.802677 -1.200523 0.539873 6 6 0 -3.100110 -0.825282 0.159527 7 1 0 0.183063 2.695559 -0.267930 8 1 0 -4.417031 0.798908 -0.372300 9 1 0 -2.674150 2.551095 -0.109650 10 6 0 -0.011853 2.099720 0.648664 11 6 0 0.589099 -0.493355 1.078149 12 1 0 -1.568056 -2.248220 0.720711 13 1 0 -3.868132 -1.589768 0.047042 14 16 0 1.382790 1.099970 1.113965 15 1 0 1.083257 -1.192820 0.373333 16 1 0 0.646168 -1.013126 2.057645 17 1 0 -0.257470 2.865605 1.413923 18 8 0 1.768223 1.410812 2.473401 19 8 0 2.385995 1.163491 0.072318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403351 0.000000 3 C 2.414047 1.392455 0.000000 4 C 2.794397 2.437232 1.419930 0.000000 5 C 2.428736 2.817658 2.437285 1.392765 0.000000 6 C 1.395063 2.429207 2.794595 2.414340 1.403140 7 H 4.206054 2.887471 2.161194 3.229168 4.446928 8 H 1.089358 2.158844 3.398911 3.883748 3.415352 9 H 2.164690 1.088249 2.158806 3.428123 3.905891 10 C 3.817127 2.552431 1.490629 2.459441 3.756393 11 C 4.280780 3.756133 2.459614 1.489883 2.551552 12 H 3.413880 3.906412 3.428590 2.159350 1.088769 13 H 2.157848 3.415977 3.884064 3.399338 2.158819 14 S 4.970885 3.970267 2.606168 2.606470 3.971026 15 H 4.826212 4.438274 3.223201 2.160111 2.890745 16 H 4.829079 4.442656 3.226477 2.160945 2.887142 17 H 4.203364 2.890109 2.161463 3.223065 4.436781 18 O 5.838713 4.834691 3.550519 3.546886 4.827932 19 O 5.832428 4.824703 3.543338 3.547103 4.832405 6 7 8 9 10 6 C 0.000000 7 H 4.833039 0.000000 8 H 2.157571 4.976851 0.000000 9 H 3.413769 2.865238 2.485313 0.000000 10 C 4.281613 1.110478 4.705323 2.804746 0.000000 11 C 3.816320 3.485106 5.369831 4.618261 2.696226 12 H 2.164918 5.337114 4.312345 4.994634 4.618608 13 H 1.089473 5.905542 2.486546 4.312412 5.370769 14 S 4.971311 2.427938 5.994793 4.479035 1.777930 15 H 4.204920 4.042407 5.897128 5.326188 3.480789 16 H 4.203895 4.401943 5.901193 5.331542 3.479659 17 H 4.824599 1.746887 4.976322 2.874114 1.110194 18 O 5.835648 3.417338 6.835920 5.263751 2.640631 19 O 5.836108 2.704793 6.827281 5.250106 2.637873 11 12 13 14 15 11 C 0.000000 12 H 2.803682 0.000000 13 H 4.704489 2.485506 0.000000 14 S 1.780425 4.480236 5.995432 0.000000 15 H 1.109147 2.874718 4.977980 2.427991 0.000000 16 H 1.110329 2.866294 4.975334 2.428645 1.749354 17 H 3.480236 5.324415 5.895388 2.428559 4.398999 18 O 2.638734 5.252733 6.830754 1.446806 3.414435 19 O 2.643041 5.262576 6.833387 1.447578 2.709232 16 17 18 19 16 H 0.000000 17 H 4.034290 0.000000 18 O 2.703208 2.709677 0.000000 19 O 3.421429 3.418333 2.491587 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 3.113387 -0.697860 -0.000812 2 6 0 1.903597 -1.409059 -0.000281 3 6 0 0.699370 -0.709940 0.000126 4 6 0 0.699548 0.709986 -0.003345 5 6 0 1.904424 1.408598 -0.000035 6 6 0 3.113850 0.697201 0.001232 7 1 0 -0.784099 -2.029011 -0.854353 8 1 0 4.056100 -1.243742 -0.002958 9 1 0 1.910084 -2.497289 0.001032 10 6 0 -0.648060 -1.347337 0.011659 11 6 0 -0.646418 1.348821 -0.007441 12 1 0 1.911208 2.497345 0.001338 13 1 0 4.056864 1.242795 0.003431 14 16 0 -1.808298 -0.000212 -0.000026 15 1 0 -0.780141 2.013276 -0.885408 16 1 0 -0.780870 2.023723 0.863915 17 1 0 -0.778586 -2.010466 0.892428 18 8 0 -2.546649 0.012555 1.244130 19 8 0 -2.542850 -0.012016 -1.247333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5284372 0.6752415 0.5995952 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 340.9121834926 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001026 -0.001058 0.000012 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101630990008 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9971 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 0.000310972 0.000489315 -0.000057697 2 6 -0.000530060 -0.000239989 -0.000069323 3 6 0.000373867 -0.000341705 0.000583886 4 6 -0.000403022 0.000317358 0.000014063 5 6 -0.000214302 -0.000194074 -0.000193436 6 6 0.000417132 -0.000234755 0.000080579 7 1 0.000124844 -0.000254107 -0.000027605 8 1 -0.000041245 -0.000027718 0.000059104 9 1 0.000041407 0.000089132 -0.000017075 10 6 -0.000441322 0.001090849 -0.000629879 11 6 0.000599777 0.000090144 0.000416048 12 1 0.000042442 0.000184509 -0.000048405 13 1 -0.000005918 0.000078649 -0.000013448 14 16 0.000519358 -0.000545406 -0.000301023 15 1 0.000139218 -0.000237233 -0.000283104 16 1 -0.000012550 0.000126409 -0.000097573 17 1 -0.000015092 -0.000256455 0.000191355 18 8 -0.000160399 0.000073731 -0.000375186 19 8 -0.000745107 -0.000208655 0.000768717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090849 RMS 0.000342015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078685 RMS 0.000174104 Search for a local minimum. Step number 54 out of a maximum of 114 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 50 51 52 53 54 DE= -5.69D-05 DEPred=-4.97D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 4.6488D+00 3.4677D-01 Trust test= 1.14D+00 RLast= 1.16D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00188 0.00746 0.01542 0.01625 0.01815 Eigenvalues --- 0.01915 0.02059 0.02142 0.02229 0.02364 Eigenvalues --- 0.02996 0.03713 0.04941 0.06102 0.06226 Eigenvalues --- 0.06608 0.07516 0.08078 0.09389 0.10184 Eigenvalues --- 0.11681 0.12494 0.15843 0.16010 0.16037 Eigenvalues --- 0.16166 0.20889 0.21535 0.22029 0.22436 Eigenvalues --- 0.22983 0.24075 0.27634 0.34315 0.34751 Eigenvalues --- 0.34825 0.34918 0.35078 0.35399 0.35512 Eigenvalues --- 0.36261 0.37076 0.38174 0.40806 0.45610 Eigenvalues --- 0.48550 0.50974 0.52323 0.60627 0.62481 Eigenvalues --- 0.82546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 RFO step: Lambda=-6.50635239D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15152 -0.13458 -0.01694 Iteration 1 RMS(Cart)= 0.00452168 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65195 -0.00047 -0.00039 -0.00104 -0.00143 2.65052 R2 2.63629 0.00019 0.00049 0.00059 0.00108 2.63737 R3 2.05859 0.00001 -0.00003 0.00004 0.00001 2.05860 R4 2.63136 0.00016 0.00033 0.00063 0.00096 2.63232 R5 2.05649 0.00008 -0.00011 0.00020 0.00008 2.05658 R6 2.68328 -0.00006 -0.00024 -0.00107 -0.00131 2.68197 R7 2.81688 -0.00015 0.00104 -0.00049 0.00054 2.81742 R8 2.63194 -0.00008 0.00031 0.00059 0.00089 2.63284 R9 2.81547 0.00032 0.00018 0.00079 0.00097 2.81644 R10 2.65155 -0.00029 -0.00046 -0.00083 -0.00129 2.65026 R11 2.05748 -0.00018 -0.00001 -0.00041 -0.00042 2.05706 R12 2.05881 -0.00005 0.00003 -0.00012 -0.00009 2.05872 R13 2.09850 -0.00009 0.00020 -0.00059 -0.00039 2.09811 R14 3.35980 0.00031 -0.00003 0.00217 0.00214 3.36194 R15 2.09796 -0.00004 -0.00030 -0.00041 -0.00071 2.09725 R16 3.36452 -0.00043 0.00021 -0.00079 -0.00058 3.36394 R17 2.09598 0.00039 -0.00059 0.00087 0.00027 2.09626 R18 2.09822 -0.00015 0.00065 -0.00033 0.00032 2.09853 R19 2.73407 -0.00038 -0.00031 -0.00051 -0.00082 2.73325 R20 2.73553 -0.00108 0.00013 -0.00114 -0.00101 2.73451 A1 2.10258 0.00001 0.00004 0.00001 0.00005 2.10263 A2 2.08526 0.00004 0.00011 0.00052 0.00063 2.08589 A3 2.09534 -0.00005 -0.00015 -0.00053 -0.00068 2.09466 A4 2.08414 -0.00007 -0.00029 -0.00010 -0.00039 2.08375 A5 2.09629 0.00009 0.00027 0.00070 0.00098 2.09727 A6 2.10275 -0.00003 0.00002 -0.00061 -0.00059 2.10217 A7 2.09667 0.00003 0.00031 0.00005 0.00036 2.09703 A8 2.17372 -0.00021 -0.00058 -0.00080 -0.00137 2.17236 A9 2.01278 0.00017 0.00027 0.00077 0.00102 2.01380 A10 2.09636 -0.00001 -0.00011 0.00018 0.00006 2.09643 A11 2.01382 0.00010 0.00018 0.00081 0.00098 2.01480 A12 2.17300 -0.00009 -0.00007 -0.00099 -0.00104 2.17196 A13 2.08444 -0.00007 -0.00010 -0.00030 -0.00040 2.08404 A14 2.10248 -0.00004 -0.00029 -0.00041 -0.00070 2.10178 A15 2.09627 0.00011 0.00039 0.00070 0.00110 2.09737 A16 2.10217 0.00010 0.00016 0.00017 0.00033 2.10250 A17 2.09564 -0.00011 -0.00042 -0.00067 -0.00109 2.09455 A18 2.08538 0.00002 0.00026 0.00050 0.00076 2.08614 A19 1.94678 0.00013 -0.00118 0.00133 0.00016 1.94694 A20 1.83988 -0.00035 -0.00059 -0.00136 -0.00198 1.83790 A21 1.94747 0.00010 0.00086 -0.00020 0.00067 1.94814 A22 1.96064 0.00003 0.00058 -0.00068 -0.00010 1.96054 A23 1.81072 0.00013 -0.00047 0.00269 0.00222 1.81294 A24 1.96175 -0.00003 0.00084 -0.00174 -0.00090 1.96085 A25 1.83863 -0.00028 -0.00033 -0.00108 -0.00143 1.83721 A26 1.94761 0.00012 0.00033 -0.00019 0.00014 1.94776 A27 1.94751 0.00004 -0.00054 0.00003 -0.00051 1.94700 A28 1.95901 0.00005 0.00082 0.00041 0.00123 1.96023 A29 1.95872 0.00009 -0.00037 -0.00015 -0.00052 1.95821 A30 1.81570 -0.00001 0.00011 0.00101 0.00112 1.81682 A31 1.71962 0.00036 0.00056 0.00090 0.00145 1.72107 A32 1.91141 -0.00020 0.00012 -0.00240 -0.00227 1.90914 A33 1.90776 -0.00001 0.00007 0.00115 0.00122 1.90898 A34 1.90703 0.00004 -0.00084 0.00311 0.00228 1.90930 A35 1.91106 -0.00024 0.00071 -0.00374 -0.00303 1.90803 A36 2.07382 0.00009 -0.00044 0.00095 0.00052 2.07433 D1 0.00180 -0.00002 -0.00009 -0.00075 -0.00084 0.00096 D2 -3.13849 -0.00005 -0.00009 -0.00164 -0.00173 -3.14023 D3 -3.13967 -0.00002 0.00027 -0.00110 -0.00083 -3.14049 D4 0.00322 -0.00005 0.00026 -0.00198 -0.00173 0.00150 D5 -0.00321 0.00003 0.00045 0.00170 0.00215 -0.00105 D6 3.13881 0.00002 0.00040 0.00115 0.00155 3.14035 D7 3.13826 0.00003 0.00010 0.00205 0.00215 3.14040 D8 -0.00291 0.00002 0.00004 0.00149 0.00154 -0.00137 D9 0.00273 -0.00002 -0.00087 -0.00171 -0.00257 0.00015 D10 -3.13267 -0.00013 -0.00185 -0.00589 -0.00774 -3.14041 D11 -3.14017 0.00001 -0.00086 -0.00081 -0.00167 3.14134 D12 0.00762 -0.00009 -0.00185 -0.00500 -0.00684 0.00078 D13 -0.00592 0.00005 0.00147 0.00325 0.00473 -0.00119 D14 3.13795 0.00002 0.00145 0.00102 0.00248 3.14044 D15 3.13002 0.00014 0.00237 0.00706 0.00944 3.13946 D16 -0.00929 0.00011 0.00235 0.00483 0.00719 -0.00209 D17 -1.00503 -0.00013 -0.00321 -0.00016 -0.00336 -1.00839 D18 -3.13761 -0.00002 -0.00285 0.00078 -0.00206 -3.13968 D19 1.01125 0.00017 -0.00398 0.00389 -0.00008 1.01116 D20 2.14249 -0.00023 -0.00415 -0.00416 -0.00831 2.13418 D21 0.00991 -0.00012 -0.00379 -0.00322 -0.00701 0.00290 D22 -2.12442 0.00007 -0.00493 -0.00011 -0.00503 -2.12945 D23 0.00451 -0.00004 -0.00111 -0.00230 -0.00341 0.00110 D24 -3.13732 -0.00004 -0.00067 -0.00263 -0.00330 -3.14062 D25 -3.13959 0.00000 -0.00109 0.00015 -0.00094 -3.14053 D26 0.00177 -0.00001 -0.00065 -0.00018 -0.00084 0.00093 D27 0.00367 -0.00004 0.00035 -0.00386 -0.00351 0.00016 D28 -2.12661 0.00001 -0.00062 -0.00355 -0.00417 -2.13078 D29 2.13355 -0.00008 -0.00062 -0.00471 -0.00534 2.12821 D30 -3.13552 -0.00008 0.00033 -0.00620 -0.00587 -3.14139 D31 1.01738 -0.00003 -0.00064 -0.00589 -0.00653 1.01085 D32 -1.00565 -0.00012 -0.00064 -0.00705 -0.00770 -1.01335 D33 0.00001 0.00000 0.00015 -0.00015 0.00000 0.00001 D34 3.14118 0.00001 0.00020 0.00040 0.00060 -3.14140 D35 -3.14134 0.00000 -0.00028 0.00018 -0.00011 -3.14145 D36 -0.00017 0.00002 -0.00023 0.00073 0.00050 0.00032 D37 -0.00661 0.00008 0.00345 0.00076 0.00420 -0.00241 D38 -1.99668 -0.00007 0.00409 -0.00233 0.00175 -1.99493 D39 1.98675 -0.00002 0.00451 -0.00261 0.00189 1.98864 D40 -2.13024 0.00013 0.00494 0.00041 0.00536 -2.12488 D41 2.16288 -0.00002 0.00558 -0.00268 0.00291 2.16579 D42 -0.13688 0.00003 0.00601 -0.00296 0.00305 -0.13383 D43 2.11849 -0.00004 0.00460 -0.00139 0.00321 2.12170 D44 0.12843 -0.00019 0.00524 -0.00448 0.00076 0.12919 D45 -2.17133 -0.00014 0.00566 -0.00476 0.00090 -2.17043 D46 0.00203 -0.00003 -0.00228 0.00164 -0.00065 0.00138 D47 1.99554 -0.00007 -0.00216 0.00039 -0.00177 1.99376 D48 -1.98874 -0.00011 -0.00284 0.00116 -0.00168 -1.99042 D49 2.12493 -0.00003 -0.00162 0.00093 -0.00070 2.12423 D50 -2.16475 -0.00007 -0.00151 -0.00031 -0.00182 -2.16657 D51 0.13416 -0.00011 -0.00218 0.00045 -0.00173 0.13243 D52 -2.12058 0.00005 -0.00119 0.00238 0.00119 -2.11939 D53 -0.12707 0.00001 -0.00107 0.00114 0.00007 -0.12701 D54 2.17184 -0.00003 -0.00175 0.00191 0.00016 2.17200 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.016460 0.001800 NO RMS Displacement 0.004521 0.001200 NO Predicted change in Energy=-1.001123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.408597 0.515779 -0.071656 2 6 0 -2.428159 1.507729 0.076852 3 6 0 -1.137824 1.142550 0.453718 4 6 0 -0.821710 -0.221690 0.684277 5 6 0 -1.801479 -1.201048 0.535876 6 6 0 -3.098371 -0.825712 0.156292 7 1 0 0.183007 2.690553 -0.274803 8 1 0 -4.418089 0.799020 -0.367313 9 1 0 -2.675884 2.552432 -0.100940 10 6 0 -0.011788 2.100727 0.645451 11 6 0 0.588940 -0.493813 1.080881 12 1 0 -1.564745 -2.248788 0.712320 13 1 0 -3.866059 -1.589877 0.039853 14 16 0 1.382057 1.099510 1.114303 15 1 0 1.082716 -1.195390 0.377673 16 1 0 0.644391 -1.010722 2.062173 17 1 0 -0.254547 2.869690 1.407985 18 8 0 1.765814 1.416620 2.472304 19 8 0 2.385887 1.156585 0.073630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402597 0.000000 3 C 2.413559 1.392964 0.000000 4 C 2.794151 2.437321 1.419237 0.000000 5 C 2.428871 2.817961 2.437137 1.393238 0.000000 6 C 1.395635 2.429083 2.793968 2.413876 1.402458 7 H 4.203632 2.888065 2.161400 3.226522 4.442965 8 H 1.089363 2.158557 3.398858 3.883507 3.415064 9 H 2.164644 1.088293 2.158945 3.427868 3.906243 10 C 3.816361 2.552215 1.490913 2.459898 3.757222 11 C 4.281112 3.757278 2.460231 1.490396 2.551728 12 H 3.414269 3.906498 3.427872 2.159170 1.088547 13 H 2.157659 3.415273 3.883388 3.399306 2.158638 14 S 4.969668 3.969974 2.605384 2.605202 3.970144 15 H 4.827203 4.441126 3.225298 2.160773 2.888537 16 H 4.828058 4.441246 3.224903 2.161162 2.889306 17 H 4.204553 2.889886 2.161902 3.225222 4.441225 18 O 5.835904 4.830725 3.546959 3.546319 4.829857 19 O 5.831619 4.826837 3.544179 3.544179 4.827643 6 7 8 9 10 6 C 0.000000 7 H 4.828809 0.000000 8 H 2.157677 4.975594 0.000000 9 H 3.414165 2.867501 2.486098 0.000000 10 C 4.281391 1.110272 4.704850 2.803309 0.000000 11 C 3.815925 3.484659 5.370198 4.619025 2.698539 12 H 2.164791 5.331616 4.312344 4.994771 4.618921 13 H 1.089427 5.900510 2.485428 4.312200 5.370541 14 S 4.969758 2.428735 5.993927 4.478246 1.779063 15 H 4.203233 4.041751 5.898435 5.329383 3.483394 16 H 4.204150 4.401564 5.899684 5.329105 3.481205 17 H 4.828050 1.747947 4.977392 2.870606 1.109818 18 O 5.835431 3.416837 6.832679 5.257408 2.639179 19 O 5.832103 2.706870 6.827618 5.253608 2.639551 11 12 13 14 15 11 C 0.000000 12 H 2.802523 0.000000 13 H 4.704478 2.486447 0.000000 14 S 1.780120 4.478429 5.994161 0.000000 15 H 1.109292 2.868917 4.975954 2.428743 0.000000 16 H 1.110496 2.869703 4.976882 2.428103 1.750363 17 H 3.483048 5.329108 5.899368 2.428634 4.401670 18 O 2.640236 5.255986 6.831825 1.446373 3.417119 19 O 2.639581 5.254711 6.828691 1.447042 2.706009 16 17 18 19 16 H 0.000000 17 H 4.036539 0.000000 18 O 2.705141 2.706667 0.000000 19 O 3.418235 3.418644 2.491133 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 3.112653 -0.697833 -0.001044 2 6 0 1.903758 -1.409065 -0.000145 3 6 0 0.699124 -0.709634 0.000669 4 6 0 0.698859 0.709603 0.000398 5 6 0 1.903892 1.408896 0.000753 6 6 0 3.112706 0.697802 0.000032 7 1 0 -0.781200 -2.022245 -0.869587 8 1 0 4.055901 -1.242803 -0.002723 9 1 0 1.909554 -2.497342 0.000292 10 6 0 -0.647747 -1.348975 0.003112 11 6 0 -0.647147 1.349563 -0.000224 12 1 0 1.909518 2.497429 0.001458 13 1 0 4.056116 1.242623 0.000490 14 16 0 -1.807798 -0.000147 -0.000120 15 1 0 -0.780346 2.019504 -0.874275 16 1 0 -0.781336 2.018347 0.876088 17 1 0 -0.781134 -2.018192 0.878355 18 8 0 -2.545939 0.001218 1.243721 19 8 0 -2.541424 -0.000857 -1.247407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275181 0.6756263 0.5998287 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 340.9328124827 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002107 0.000030 -0.000051 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101642589383 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9970 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 0.000084688 0.000148683 -0.000006005 2 6 -0.000190082 -0.000128136 -0.000023541 3 6 0.000408755 0.000131425 0.000225215 4 6 -0.000151963 -0.000093757 -0.000053415 5 6 0.000032669 -0.000017428 -0.000019411 6 6 0.000059570 -0.000044326 0.000028710 7 1 0.000078623 -0.000205952 0.000007092 8 1 -0.000039239 -0.000017712 0.000021491 9 1 0.000021214 0.000061607 -0.000023614 10 6 -0.000245425 0.000279514 -0.000360028 11 6 0.000036492 0.000260910 0.000613178 12 1 0.000009760 0.000066647 -0.000012758 13 1 -0.000001259 0.000012790 -0.000020958 14 16 0.000241061 -0.000306084 -0.000581145 15 1 0.000137662 -0.000108801 -0.000180773 16 1 -0.000015202 0.000069689 -0.000230925 17 1 -0.000037985 -0.000120123 0.000190685 18 8 -0.000049530 -0.000021973 0.000026153 19 8 -0.000379810 0.000033027 0.000400048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613178 RMS 0.000192281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549879 RMS 0.000084398 Search for a local minimum. Step number 55 out of a maximum of 114 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 50 51 52 53 54 55 DE= -1.16D-05 DEPred=-1.00D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 4.6488D+00 8.7435D-02 Trust test= 1.16D+00 RLast= 2.91D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00180 0.00763 0.01517 0.01623 0.01812 Eigenvalues --- 0.01901 0.02059 0.02143 0.02231 0.02353 Eigenvalues --- 0.02850 0.03779 0.04834 0.06092 0.06487 Eigenvalues --- 0.06790 0.07508 0.07740 0.09441 0.10400 Eigenvalues --- 0.11634 0.12424 0.15689 0.16009 0.16030 Eigenvalues --- 0.16141 0.20665 0.21493 0.22020 0.22758 Eigenvalues --- 0.23225 0.24345 0.27138 0.33476 0.34747 Eigenvalues --- 0.34825 0.34888 0.34974 0.35134 0.35584 Eigenvalues --- 0.36335 0.37062 0.38112 0.40918 0.44649 Eigenvalues --- 0.49047 0.52287 0.52746 0.61102 0.62262 Eigenvalues --- 0.79716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 RFO step: Lambda=-1.50570114D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24914 -0.14195 -0.23550 0.12830 Iteration 1 RMS(Cart)= 0.00117128 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65052 -0.00011 -0.00029 -0.00014 -0.00044 2.65009 R2 2.63737 0.00005 0.00032 -0.00004 0.00028 2.63765 R3 2.05860 0.00003 0.00005 0.00003 0.00008 2.05867 R4 2.63232 0.00010 0.00040 0.00005 0.00045 2.63277 R5 2.05658 0.00006 0.00011 0.00007 0.00017 2.05675 R6 2.68197 0.00003 0.00007 -0.00011 -0.00004 2.68193 R7 2.81742 -0.00029 -0.00006 -0.00039 -0.00044 2.81697 R8 2.63284 -0.00009 -0.00009 0.00009 0.00001 2.63284 R9 2.81644 0.00004 0.00001 0.00019 0.00020 2.81664 R10 2.65026 -0.00003 -0.00023 -0.00003 -0.00026 2.65000 R11 2.05706 -0.00006 -0.00026 0.00002 -0.00024 2.05681 R12 2.05872 -0.00001 -0.00002 0.00000 -0.00001 2.05871 R13 2.09811 -0.00010 -0.00014 -0.00028 -0.00041 2.09770 R14 3.36194 -0.00001 0.00002 0.00042 0.00045 3.36239 R15 2.09725 0.00006 0.00018 0.00003 0.00020 2.09745 R16 3.36394 -0.00027 -0.00152 0.00024 -0.00128 3.36266 R17 2.09626 0.00024 0.00088 0.00021 0.00109 2.09735 R18 2.09853 -0.00024 -0.00036 -0.00038 -0.00074 2.09779 R19 2.73325 0.00001 -0.00033 0.00024 -0.00009 2.73316 R20 2.73451 -0.00055 -0.00091 -0.00006 -0.00097 2.73354 A1 2.10263 -0.00001 0.00000 -0.00002 -0.00003 2.10260 A2 2.08589 0.00003 0.00018 0.00018 0.00036 2.08626 A3 2.09466 -0.00002 -0.00018 -0.00015 -0.00034 2.09433 A4 2.08375 0.00000 -0.00013 0.00016 0.00004 2.08379 A5 2.09727 0.00003 0.00030 0.00008 0.00038 2.09765 A6 2.10217 -0.00003 -0.00018 -0.00024 -0.00042 2.10175 A7 2.09703 -0.00003 -0.00003 -0.00015 -0.00018 2.09685 A8 2.17236 -0.00004 -0.00025 -0.00016 -0.00042 2.17193 A9 2.01380 0.00008 0.00028 0.00031 0.00060 2.01440 A10 2.09643 0.00002 0.00014 0.00003 0.00017 2.09659 A11 2.01480 -0.00005 -0.00030 0.00005 -0.00024 2.01456 A12 2.17196 0.00002 0.00017 -0.00008 0.00007 2.17204 A13 2.08404 -0.00001 -0.00016 0.00003 -0.00013 2.08391 A14 2.10178 -0.00002 -0.00019 -0.00002 -0.00022 2.10156 A15 2.09737 0.00003 0.00035 -0.00001 0.00035 2.09771 A16 2.10250 0.00002 0.00018 -0.00005 0.00013 2.10263 A17 2.09455 -0.00003 -0.00034 0.00000 -0.00034 2.09421 A18 2.08614 0.00000 0.00016 0.00006 0.00021 2.08635 A19 1.94694 0.00006 0.00084 -0.00025 0.00057 1.94751 A20 1.83790 -0.00007 -0.00065 -0.00021 -0.00083 1.83707 A21 1.94814 -0.00002 -0.00033 -0.00005 -0.00039 1.94774 A22 1.96054 -0.00006 -0.00008 -0.00047 -0.00054 1.96000 A23 1.81294 0.00012 0.00131 0.00102 0.00234 1.81527 A24 1.96085 -0.00003 -0.00110 -0.00006 -0.00116 1.95969 A25 1.83721 -0.00006 0.00006 -0.00024 -0.00017 1.83704 A26 1.94776 0.00003 -0.00027 -0.00011 -0.00039 1.94737 A27 1.94700 0.00001 0.00002 0.00024 0.00027 1.94728 A28 1.96023 -0.00004 -0.00071 0.00001 -0.00071 1.95952 A29 1.95821 0.00007 0.00075 0.00024 0.00100 1.95921 A30 1.81682 -0.00001 0.00013 -0.00012 0.00000 1.81682 A31 1.72107 0.00010 0.00053 0.00010 0.00064 1.72171 A32 1.90914 -0.00004 -0.00093 0.00047 -0.00047 1.90867 A33 1.90898 -0.00004 0.00071 -0.00096 -0.00025 1.90874 A34 1.90930 -0.00007 -0.00012 -0.00043 -0.00055 1.90875 A35 1.90803 0.00004 -0.00023 0.00072 0.00048 1.90851 A36 2.07433 0.00003 0.00011 0.00010 0.00022 2.07455 D1 0.00096 -0.00001 -0.00064 -0.00020 -0.00084 0.00013 D2 -3.14023 -0.00002 -0.00057 -0.00059 -0.00116 -3.14139 D3 -3.14049 -0.00001 -0.00062 -0.00014 -0.00076 -3.14125 D4 0.00150 -0.00002 -0.00055 -0.00053 -0.00108 0.00042 D5 -0.00105 0.00001 0.00057 0.00031 0.00088 -0.00018 D6 3.14035 0.00002 0.00073 0.00037 0.00110 3.14146 D7 3.14040 0.00001 0.00056 0.00025 0.00080 3.14120 D8 -0.00137 0.00001 0.00071 0.00031 0.00103 -0.00035 D9 0.00015 0.00000 -0.00022 0.00001 -0.00021 -0.00006 D10 -3.14041 -0.00002 -0.00112 -0.00037 -0.00149 3.14128 D11 3.14134 0.00001 -0.00029 0.00040 0.00011 3.14146 D12 0.00078 -0.00001 -0.00119 0.00002 -0.00117 -0.00039 D13 -0.00119 0.00002 0.00115 0.00007 0.00123 0.00003 D14 3.14044 0.00002 0.00048 0.00034 0.00082 3.14126 D15 3.13946 0.00004 0.00198 0.00042 0.00239 -3.14133 D16 -0.00209 0.00003 0.00131 0.00069 0.00199 -0.00011 D17 -1.00839 -0.00008 -0.00011 -0.00170 -0.00181 -1.01020 D18 -3.13968 0.00000 -0.00010 -0.00085 -0.00095 -3.14062 D19 1.01116 0.00010 0.00183 -0.00061 0.00122 1.01238 D20 2.13418 -0.00010 -0.00097 -0.00206 -0.00303 2.13115 D21 0.00290 -0.00001 -0.00096 -0.00121 -0.00217 0.00073 D22 -2.12945 0.00008 0.00097 -0.00097 -0.00001 -2.12946 D23 0.00110 -0.00002 -0.00121 0.00003 -0.00118 -0.00008 D24 -3.14062 -0.00001 -0.00088 -0.00018 -0.00106 3.14150 D25 -3.14053 -0.00002 -0.00048 -0.00026 -0.00074 -3.14127 D26 0.00093 -0.00001 -0.00015 -0.00047 -0.00062 0.00031 D27 0.00016 -0.00004 -0.00094 0.00021 -0.00073 -0.00057 D28 -2.13078 0.00004 0.00004 0.00041 0.00046 -2.13032 D29 2.12821 0.00002 0.00005 0.00048 0.00053 2.12874 D30 -3.14139 -0.00004 -0.00165 0.00049 -0.00116 3.14063 D31 1.01085 0.00003 -0.00066 0.00069 0.00003 1.01088 D32 -1.01335 0.00001 -0.00065 0.00076 0.00011 -1.01324 D33 0.00001 0.00000 0.00036 -0.00022 0.00014 0.00015 D34 -3.14140 0.00000 0.00020 -0.00028 -0.00008 -3.14148 D35 -3.14145 0.00000 0.00003 -0.00001 0.00002 -3.14143 D36 0.00032 -0.00001 -0.00012 -0.00008 -0.00020 0.00013 D37 -0.00241 -0.00001 0.00033 0.00115 0.00149 -0.00093 D38 -1.99493 0.00004 0.00053 0.00143 0.00196 -1.99297 D39 1.98864 0.00007 0.00054 0.00168 0.00223 1.99087 D40 -2.12488 0.00000 -0.00023 0.00187 0.00163 -2.12325 D41 2.16579 0.00005 -0.00003 0.00215 0.00211 2.16789 D42 -0.13383 0.00007 -0.00002 0.00240 0.00238 -0.13145 D43 2.12170 -0.00010 -0.00112 0.00092 -0.00020 2.12150 D44 0.12919 -0.00005 -0.00092 0.00120 0.00027 0.12946 D45 -2.17043 -0.00002 -0.00091 0.00145 0.00055 -2.16988 D46 0.00138 0.00002 0.00030 -0.00081 -0.00051 0.00088 D47 1.99376 0.00000 -0.00053 -0.00039 -0.00091 1.99285 D48 -1.99042 0.00002 -0.00065 -0.00003 -0.00068 -1.99110 D49 2.12423 0.00000 -0.00040 -0.00110 -0.00150 2.12273 D50 -2.16657 -0.00002 -0.00123 -0.00068 -0.00191 -2.16848 D51 0.13243 -0.00001 -0.00135 -0.00031 -0.00167 0.13076 D52 -2.11939 0.00001 -0.00022 -0.00109 -0.00130 -2.12069 D53 -0.12701 -0.00001 -0.00105 -0.00067 -0.00171 -0.12872 D54 2.17200 0.00000 -0.00117 -0.00030 -0.00148 2.17052 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.004879 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-1.942666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.408707 0.516094 -0.070545 2 6 0 -2.428409 1.507875 0.077833 3 6 0 -1.137706 1.142638 0.454252 4 6 0 -0.821734 -0.221648 0.684605 5 6 0 -1.801197 -1.201156 0.535144 6 6 0 -3.098048 -0.825678 0.156070 7 1 0 0.183918 2.688539 -0.277384 8 1 0 -4.418633 0.799079 -0.365109 9 1 0 -2.675775 2.552776 -0.099861 10 6 0 -0.011766 2.100985 0.643868 11 6 0 0.588913 -0.493579 1.081740 12 1 0 -1.563948 -2.248823 0.710538 13 1 0 -3.865716 -1.589701 0.038638 14 16 0 1.381449 1.099288 1.114460 15 1 0 1.083145 -1.194948 0.377736 16 1 0 0.644345 -1.010965 2.062337 17 1 0 -0.253929 2.870057 1.406640 18 8 0 1.763405 1.417056 2.472763 19 8 0 2.385955 1.156267 0.075150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402366 0.000000 3 C 2.413590 1.393199 0.000000 4 C 2.794091 2.437381 1.419217 0.000000 5 C 2.428970 2.818045 2.437239 1.393241 0.000000 6 C 1.395785 2.428993 2.793944 2.413671 1.402321 7 H 4.203481 2.888668 2.161433 3.225825 4.441915 8 H 1.089404 2.158607 3.399099 3.883487 3.415021 9 H 2.164745 1.088385 2.158978 3.427869 3.906420 10 C 3.815950 2.551928 1.490679 2.460149 3.757395 11 C 4.281141 3.757377 2.460114 1.490499 2.551873 12 H 3.414380 3.906455 3.427736 2.158933 1.088420 13 H 2.157580 3.415020 3.883356 3.399216 2.158640 14 S 4.968898 3.969453 2.604591 2.604547 3.969494 15 H 4.827562 4.441419 3.225266 2.161029 2.888641 16 H 4.827870 4.441242 3.224849 2.161146 2.889492 17 H 4.204264 2.889572 2.161499 3.225271 4.441656 18 O 5.833600 4.828586 3.544874 3.544827 4.828642 19 O 5.831737 4.827187 3.544021 3.543918 4.827139 6 7 8 9 10 6 C 0.000000 7 H 4.827930 0.000000 8 H 2.157639 4.976067 0.000000 9 H 3.414347 2.868413 2.486637 0.000000 10 C 4.281172 1.110053 4.704622 2.802533 0.000000 11 C 3.815866 3.483837 5.370275 4.618945 2.698947 12 H 2.164772 5.329969 4.312302 4.994823 4.618933 13 H 1.089420 5.899385 2.484954 4.312221 5.370325 14 S 4.968893 2.428380 5.993347 4.477530 1.779298 15 H 4.203317 4.039710 5.898943 5.329448 3.483221 16 H 4.204009 4.401434 5.899365 5.329029 3.482351 17 H 4.828187 1.749456 4.977228 2.869765 1.109925 18 O 5.833579 3.416834 6.830301 5.254957 2.638910 19 O 5.831718 2.705754 6.828165 5.253759 2.639129 11 12 13 14 15 11 C 0.000000 12 H 2.802406 0.000000 13 H 4.704600 2.486771 0.000000 14 S 1.779442 4.477540 5.993396 0.000000 15 H 1.109867 2.868538 4.976148 2.428017 0.000000 16 H 1.110104 2.869880 4.977042 2.427955 1.750507 17 H 3.482814 5.329506 5.899650 2.428055 4.401212 18 O 2.639110 5.255034 6.830267 1.446324 3.416790 19 O 2.639048 5.253578 6.828255 1.446528 2.705010 16 17 18 19 16 H 0.000000 17 H 4.037223 0.000000 18 O 2.704817 2.705081 0.000000 19 O 3.417457 3.417445 2.490808 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 3.112250 -0.697902 -0.000426 2 6 0 1.903565 -1.409035 0.000100 3 6 0 0.698688 -0.709552 0.000609 4 6 0 0.698601 0.709665 0.000664 5 6 0 1.903606 1.409010 0.000168 6 6 0 3.112243 0.697883 -0.000286 7 1 0 -0.781141 -2.020184 -0.873543 8 1 0 4.055740 -1.242534 -0.001145 9 1 0 1.908962 -2.497407 0.000184 10 6 0 -0.647667 -1.349436 0.000814 11 6 0 -0.647573 1.349511 0.000775 12 1 0 1.908947 2.497416 0.000118 13 1 0 4.055808 1.242420 -0.000569 14 16 0 -1.807395 -0.000016 -0.000186 15 1 0 -0.781075 2.019526 -0.873904 16 1 0 -0.781492 2.018331 0.876603 17 1 0 -0.781701 -2.018891 0.875913 18 8 0 -2.544092 -0.000074 1.244455 19 8 0 -2.541910 0.000164 -1.246352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274970 0.6758668 0.6000027 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 340.9548298131 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 -0.000058 -0.000011 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101644969338 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9971 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 0.000012859 0.000019675 -0.000006761 2 6 -0.000007224 -0.000051785 0.000014996 3 6 0.000097172 0.000070182 0.000021055 4 6 -0.000063098 0.000012465 -0.000043852 5 6 0.000031928 0.000018720 0.000019587 6 6 -0.000022714 0.000000394 -0.000008300 7 1 0.000015342 -0.000096555 0.000003161 8 1 -0.000012708 -0.000002971 0.000009077 9 1 0.000006315 0.000015722 -0.000007435 10 6 -0.000109272 0.000085702 -0.000077695 11 6 -0.000016917 -0.000028256 0.000113392 12 1 -0.000001369 -0.000003637 0.000001792 13 1 0.000001484 -0.000005154 -0.000002716 14 16 0.000102099 -0.000022131 -0.000164661 15 1 0.000016574 -0.000015791 -0.000014094 16 1 -0.000004801 0.000020773 -0.000071012 17 1 -0.000027224 -0.000047731 0.000054771 18 8 0.000023122 0.000021695 0.000115729 19 8 -0.000041567 0.000008683 0.000042967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164661 RMS 0.000050361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119558 RMS 0.000022884 Search for a local minimum. Step number 56 out of a maximum of 114 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 50 51 52 53 54 55 56 DE= -2.38D-06 DEPred=-1.94D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 4.6488D+00 3.1197D-02 Trust test= 1.23D+00 RLast= 1.04D-02 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00186 0.00762 0.01540 0.01619 0.01822 Eigenvalues --- 0.01911 0.02056 0.02136 0.02232 0.02341 Eigenvalues --- 0.02817 0.03786 0.04527 0.05775 0.06435 Eigenvalues --- 0.06939 0.07302 0.07686 0.09382 0.10177 Eigenvalues --- 0.11718 0.12375 0.15754 0.15993 0.16030 Eigenvalues --- 0.16116 0.21216 0.21519 0.22019 0.22720 Eigenvalues --- 0.23587 0.24229 0.27753 0.32102 0.34774 Eigenvalues --- 0.34802 0.34851 0.35001 0.35113 0.35531 Eigenvalues --- 0.36338 0.37095 0.38036 0.40986 0.44410 Eigenvalues --- 0.49116 0.52137 0.52722 0.62040 0.63469 Eigenvalues --- 0.77777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.12093579D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40902 -0.47377 0.01249 0.09053 -0.03827 Iteration 1 RMS(Cart)= 0.00046513 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65009 -0.00001 -0.00006 -0.00003 -0.00009 2.65000 R2 2.63765 0.00000 -0.00003 0.00011 0.00008 2.63773 R3 2.05867 0.00001 0.00002 0.00001 0.00003 2.05871 R4 2.63277 0.00000 0.00003 0.00007 0.00010 2.63286 R5 2.05675 0.00001 0.00005 0.00002 0.00007 2.05682 R6 2.68193 -0.00002 -0.00003 -0.00006 -0.00008 2.68185 R7 2.81697 -0.00010 -0.00028 0.00001 -0.00027 2.81670 R8 2.63284 -0.00002 0.00000 -0.00004 -0.00003 2.63281 R9 2.81664 0.00003 0.00007 0.00003 0.00010 2.81673 R10 2.65000 0.00002 0.00000 -0.00001 -0.00001 2.64999 R11 2.05681 0.00000 -0.00002 0.00002 -0.00001 2.05681 R12 2.05871 0.00000 -0.00001 0.00001 0.00000 2.05871 R13 2.09770 -0.00005 -0.00016 -0.00004 -0.00020 2.09750 R14 3.36239 0.00005 0.00021 0.00019 0.00039 3.36278 R15 2.09745 0.00001 0.00005 -0.00001 0.00004 2.09749 R16 3.36266 0.00003 -0.00008 0.00004 -0.00004 3.36262 R17 2.09735 0.00003 0.00024 -0.00005 0.00020 2.09754 R18 2.09779 -0.00007 -0.00026 -0.00005 -0.00031 2.09748 R19 2.73316 0.00012 0.00009 0.00008 0.00017 2.73333 R20 2.73354 -0.00006 -0.00014 0.00002 -0.00013 2.73342 A1 2.10260 -0.00001 -0.00001 -0.00002 -0.00004 2.10257 A2 2.08626 0.00001 0.00009 0.00002 0.00011 2.08636 A3 2.09433 0.00000 -0.00007 0.00000 -0.00007 2.09426 A4 2.08379 0.00002 0.00009 0.00000 0.00009 2.08388 A5 2.09765 0.00000 0.00004 0.00002 0.00006 2.09771 A6 2.10175 -0.00002 -0.00013 -0.00003 -0.00015 2.10159 A7 2.09685 -0.00002 -0.00010 -0.00001 -0.00011 2.09674 A8 2.17193 0.00000 -0.00004 0.00003 -0.00001 2.17192 A9 2.01440 0.00001 0.00014 -0.00001 0.00012 2.01453 A10 2.09659 0.00001 0.00004 0.00004 0.00008 2.09667 A11 2.01456 0.00000 -0.00001 -0.00004 -0.00006 2.01450 A12 2.17204 -0.00001 -0.00003 0.00000 -0.00003 2.17201 A13 2.08391 0.00000 0.00001 0.00000 0.00001 2.08392 A14 2.10156 0.00000 0.00000 -0.00002 -0.00002 2.10154 A15 2.09771 0.00000 0.00000 0.00002 0.00001 2.09773 A16 2.10263 -0.00001 -0.00002 -0.00001 -0.00003 2.10260 A17 2.09421 0.00001 0.00000 0.00001 0.00002 2.09422 A18 2.08635 0.00000 0.00002 -0.00001 0.00001 2.08636 A19 1.94751 -0.00001 0.00012 -0.00017 -0.00005 1.94746 A20 1.83707 0.00003 -0.00009 0.00009 -0.00001 1.83706 A21 1.94774 -0.00003 -0.00015 -0.00011 -0.00026 1.94748 A22 1.96000 -0.00003 -0.00027 -0.00021 -0.00048 1.95951 A23 1.81527 0.00005 0.00063 0.00044 0.00107 1.81635 A24 1.95969 -0.00001 -0.00024 -0.00006 -0.00030 1.95939 A25 1.83704 0.00000 -0.00007 0.00013 0.00006 1.83710 A26 1.94737 0.00000 -0.00011 0.00006 -0.00005 1.94731 A27 1.94728 0.00000 0.00017 -0.00012 0.00004 1.94732 A28 1.95952 0.00000 -0.00015 -0.00003 -0.00018 1.95935 A29 1.95921 0.00001 0.00021 -0.00001 0.00019 1.95940 A30 1.81682 0.00000 -0.00004 -0.00003 -0.00007 1.81675 A31 1.72171 -0.00004 0.00005 -0.00016 -0.00012 1.72159 A32 1.90867 0.00001 0.00005 -0.00004 0.00001 1.90868 A33 1.90874 0.00001 -0.00032 0.00033 0.00001 1.90875 A34 1.90875 0.00000 -0.00005 0.00004 -0.00002 1.90874 A35 1.90851 0.00002 0.00014 -0.00006 0.00008 1.90860 A36 2.07455 0.00000 0.00011 -0.00011 0.00000 2.07455 D1 0.00013 0.00000 -0.00014 -0.00004 -0.00018 -0.00005 D2 -3.14139 0.00000 -0.00031 0.00012 -0.00019 -3.14157 D3 -3.14125 -0.00001 -0.00016 -0.00022 -0.00038 3.14155 D4 0.00042 -0.00001 -0.00032 -0.00006 -0.00039 0.00003 D5 -0.00018 0.00000 0.00015 0.00004 0.00019 0.00001 D6 3.14146 0.00000 0.00019 -0.00006 0.00014 3.14159 D7 3.14120 0.00001 0.00017 0.00022 0.00039 -3.14159 D8 -0.00035 0.00000 0.00021 0.00012 0.00033 -0.00001 D9 -0.00006 0.00000 0.00006 0.00000 0.00006 0.00000 D10 3.14128 0.00000 -0.00013 0.00028 0.00014 3.14143 D11 3.14146 0.00000 0.00022 -0.00016 0.00006 3.14152 D12 -0.00039 0.00000 0.00003 0.00012 0.00015 -0.00024 D13 0.00003 0.00000 0.00002 0.00004 0.00006 0.00009 D14 3.14126 0.00000 0.00004 0.00028 0.00032 3.14158 D15 -3.14133 0.00000 0.00020 -0.00021 -0.00002 -3.14135 D16 -0.00011 0.00000 0.00021 0.00003 0.00024 0.00014 D17 -1.01020 -0.00003 -0.00036 -0.00089 -0.00125 -1.01145 D18 -3.14062 0.00000 -0.00003 -0.00059 -0.00062 -3.14125 D19 1.01238 0.00001 0.00041 -0.00051 -0.00010 1.01228 D20 2.13115 -0.00003 -0.00054 -0.00063 -0.00116 2.12999 D21 0.00073 0.00000 -0.00022 -0.00033 -0.00054 0.00018 D22 -2.12946 0.00002 0.00023 -0.00025 -0.00002 -2.12948 D23 -0.00008 0.00000 -0.00001 -0.00004 -0.00005 -0.00013 D24 3.14150 0.00000 -0.00012 0.00015 0.00003 3.14153 D25 -3.14127 0.00000 -0.00003 -0.00030 -0.00034 3.14158 D26 0.00031 0.00000 -0.00014 -0.00011 -0.00025 0.00006 D27 -0.00057 0.00000 -0.00009 0.00029 0.00019 -0.00038 D28 -2.13032 0.00000 0.00019 0.00020 0.00040 -2.12992 D29 2.12874 0.00001 0.00021 0.00028 0.00049 2.12923 D30 3.14063 0.00000 -0.00008 0.00054 0.00046 3.14109 D31 1.01088 0.00000 0.00021 0.00046 0.00067 1.01155 D32 -1.01324 0.00001 0.00022 0.00054 0.00076 -1.01248 D33 0.00015 0.00000 -0.00007 0.00000 -0.00007 0.00008 D34 -3.14148 0.00000 -0.00011 0.00010 -0.00002 -3.14150 D35 -3.14143 0.00000 0.00003 -0.00019 -0.00016 -3.14159 D36 0.00013 0.00000 -0.00001 -0.00010 -0.00010 0.00002 D37 -0.00093 0.00000 0.00014 0.00043 0.00057 -0.00036 D38 -1.99297 0.00001 0.00016 0.00048 0.00064 -1.99233 D39 1.99087 0.00001 0.00021 0.00040 0.00061 1.99149 D40 -2.12325 0.00001 0.00021 0.00070 0.00091 -2.12234 D41 2.16789 0.00002 0.00023 0.00075 0.00098 2.16887 D42 -0.13145 0.00002 0.00028 0.00067 0.00096 -0.13049 D43 2.12150 -0.00003 -0.00025 0.00032 0.00007 2.12158 D44 0.12946 -0.00001 -0.00023 0.00037 0.00014 0.12960 D45 -2.16988 -0.00002 -0.00017 0.00029 0.00012 -2.16976 D46 0.00088 0.00000 -0.00003 -0.00042 -0.00045 0.00043 D47 1.99285 -0.00001 0.00003 -0.00052 -0.00049 1.99236 D48 -1.99110 0.00001 0.00025 -0.00069 -0.00044 -1.99154 D49 2.12273 0.00000 -0.00030 -0.00028 -0.00058 2.12216 D50 -2.16848 -0.00001 -0.00023 -0.00039 -0.00062 -2.16910 D51 0.13076 0.00001 -0.00001 -0.00055 -0.00057 0.13019 D52 -2.12069 0.00000 -0.00030 -0.00035 -0.00065 -2.12134 D53 -0.12872 -0.00001 -0.00024 -0.00045 -0.00069 -0.12941 D54 2.17052 0.00000 -0.00002 -0.00062 -0.00064 2.16988 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001843 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.522641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.408820 0.516182 -0.070252 2 6 0 -2.428454 1.507874 0.077840 3 6 0 -1.137611 1.142681 0.454016 4 6 0 -0.821705 -0.221585 0.684315 5 6 0 -1.801165 -1.201095 0.535021 6 6 0 -3.098092 -0.825644 0.156197 7 1 0 0.184436 2.687619 -0.278169 8 1 0 -4.418929 0.799145 -0.364272 9 1 0 -2.675729 2.552833 -0.099871 10 6 0 -0.011807 2.101001 0.643435 11 6 0 0.588959 -0.493502 1.081596 12 1 0 -1.563866 -2.248745 0.710434 13 1 0 -3.865769 -1.589677 0.038878 14 16 0 1.381447 1.099356 1.114812 15 1 0 1.083406 -1.194575 0.377284 16 1 0 0.644325 -1.011301 2.061791 17 1 0 -0.254177 2.869985 1.406258 18 8 0 1.762621 1.417096 2.473438 19 8 0 2.386491 1.156507 0.076125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402320 0.000000 3 C 2.413658 1.393252 0.000000 4 C 2.794071 2.437311 1.419174 0.000000 5 C 2.428981 2.817981 2.437242 1.393223 0.000000 6 C 1.395825 2.428963 2.794009 2.413656 1.402316 7 H 4.203553 2.888899 2.161189 3.225239 4.441395 8 H 1.089421 2.158645 3.399215 3.883484 3.415022 9 H 2.164774 1.088423 2.158964 3.427791 3.906395 10 C 3.815848 2.551839 1.490534 2.460084 3.757312 11 C 4.281174 3.757368 2.460080 1.490552 2.551887 12 H 3.414402 3.906389 3.427712 2.158902 1.088417 13 H 2.157627 3.414999 3.883422 3.399204 2.158644 14 S 4.969017 3.969578 2.604647 2.604629 3.969541 15 H 4.827740 4.441403 3.225146 2.161117 2.888888 16 H 4.827711 4.441203 3.224884 2.161096 2.889199 17 H 4.203836 2.889208 2.161204 3.225073 4.441387 18 O 5.833164 4.828275 3.544674 3.544711 4.828349 19 O 5.832415 4.827749 3.544331 3.544228 4.827560 6 7 8 9 10 6 C 0.000000 7 H 4.827700 0.000000 8 H 2.157646 4.976416 0.000000 9 H 3.414391 2.868885 2.486780 0.000000 10 C 4.281099 1.109948 4.704575 2.802345 0.000000 11 C 3.815892 3.483121 5.370327 4.618897 2.698953 12 H 2.164774 5.329314 4.312309 4.994795 4.618838 13 H 1.089421 5.899148 2.484953 4.312289 5.370253 14 S 4.968988 2.428130 5.993512 4.477581 1.779507 15 H 4.203560 4.038465 5.899197 5.329338 3.482980 16 H 4.203742 4.401014 5.899156 5.329033 3.482624 17 H 4.827855 1.750123 4.976777 2.869307 1.109946 18 O 5.833182 3.417050 6.829789 5.254595 2.639172 19 O 5.832322 2.705342 6.829011 5.254214 2.639268 11 12 13 14 15 11 C 0.000000 12 H 2.802373 0.000000 13 H 4.704622 2.486788 0.000000 14 S 1.779420 4.477518 5.993481 0.000000 15 H 1.109971 2.868852 4.976440 2.427940 0.000000 16 H 1.109939 2.869414 4.976710 2.427960 1.750413 17 H 3.482719 5.329245 5.899315 2.428032 4.400974 18 O 2.639145 5.254720 6.829827 1.446415 3.417019 19 O 2.639056 5.253894 6.828885 1.446461 2.704868 16 17 18 19 16 H 0.000000 17 H 4.037502 0.000000 18 O 2.705023 2.705039 0.000000 19 O 3.417222 3.417366 2.490829 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 3.112305 -0.697884 -0.000132 2 6 0 1.903652 -1.408981 0.000008 3 6 0 0.698675 -0.709566 0.000219 4 6 0 0.698635 0.709608 0.000291 5 6 0 1.903592 1.409000 0.000037 6 6 0 3.112263 0.697941 -0.000126 7 1 0 -0.781127 -2.019258 -0.874784 8 1 0 4.055863 -1.242435 -0.000259 9 1 0 1.908967 -2.497391 0.000020 10 6 0 -0.647494 -1.349505 0.000177 11 6 0 -0.647600 1.349448 0.000497 12 1 0 1.908861 2.497404 0.000035 13 1 0 4.055807 1.242518 -0.000235 14 16 0 -1.807462 -0.000016 -0.000078 15 1 0 -0.781280 2.019207 -0.874483 16 1 0 -0.781315 2.018554 0.875930 17 1 0 -0.781355 -2.018948 0.875338 18 8 0 -2.543545 -0.000224 1.245031 19 8 0 -2.542604 0.000253 -1.245798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275510 0.6758409 0.5999879 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 340.9541555359 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000033 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101645177343 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9971 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 0.000000710 -0.000018057 0.000002065 2 6 0.000020704 -0.000012748 0.000015056 3 6 -0.000016478 0.000018664 -0.000015413 4 6 -0.000001767 0.000011191 -0.000009540 5 6 0.000004175 0.000001477 0.000012269 6 6 -0.000017171 0.000015250 -0.000006531 7 1 0.000000045 -0.000023760 -0.000005937 8 1 0.000001355 -0.000000415 0.000000201 9 1 0.000001580 -0.000000897 -0.000002747 10 6 0.000018554 0.000035306 0.000006490 11 6 -0.000008169 -0.000039190 -0.000006055 12 1 -0.000002371 -0.000007049 -0.000000855 13 1 0.000002179 -0.000001227 -0.000001065 14 16 0.000030532 0.000019925 -0.000037474 15 1 -0.000008573 0.000005103 0.000010504 16 1 -0.000001353 -0.000002984 -0.000002681 17 1 -0.000010167 -0.000016230 0.000008612 18 8 -0.000000910 0.000007422 0.000028889 19 8 -0.000012874 0.000008218 0.000004214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039190 RMS 0.000014178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038761 RMS 0.000007007 Search for a local minimum. Step number 57 out of a maximum of 114 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 50 51 52 53 54 55 56 57 DE= -2.08D-07 DEPred=-1.52D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.93D-03 DXMaxT set to 2.76D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00179 0.00768 0.01530 0.01617 0.01814 Eigenvalues --- 0.01906 0.02048 0.02121 0.02231 0.02365 Eigenvalues --- 0.02904 0.03742 0.03996 0.05640 0.06436 Eigenvalues --- 0.07044 0.07256 0.07665 0.09078 0.10118 Eigenvalues --- 0.11687 0.12328 0.15785 0.15980 0.16035 Eigenvalues --- 0.16114 0.20834 0.21471 0.22029 0.22734 Eigenvalues --- 0.23412 0.24246 0.27618 0.33036 0.34738 Eigenvalues --- 0.34826 0.34932 0.35037 0.35205 0.35574 Eigenvalues --- 0.36453 0.37055 0.38162 0.40907 0.45109 Eigenvalues --- 0.48481 0.51026 0.52342 0.60697 0.62562 Eigenvalues --- 0.77125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.13499603D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24043 -0.25846 0.00441 0.01702 -0.00340 Iteration 1 RMS(Cart)= 0.00017834 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65000 0.00001 0.00000 0.00000 0.00000 2.65000 R2 2.63773 -0.00002 0.00001 -0.00005 -0.00004 2.63768 R3 2.05871 0.00000 0.00001 -0.00001 0.00000 2.05871 R4 2.63286 -0.00002 0.00001 -0.00006 -0.00005 2.63282 R5 2.05682 0.00000 0.00001 0.00000 0.00001 2.05683 R6 2.68185 0.00000 0.00000 -0.00001 -0.00001 2.68184 R7 2.81670 0.00000 -0.00004 0.00003 -0.00002 2.81668 R8 2.63281 0.00001 -0.00002 0.00002 0.00001 2.63282 R9 2.81673 0.00000 0.00001 0.00000 0.00001 2.81674 R10 2.64999 0.00001 0.00001 0.00000 0.00001 2.65001 R11 2.05681 0.00001 0.00001 0.00001 0.00002 2.05683 R12 2.05871 0.00000 0.00000 -0.00001 0.00000 2.05870 R13 2.09750 -0.00001 -0.00003 0.00000 -0.00003 2.09747 R14 3.36278 -0.00001 0.00006 -0.00007 -0.00002 3.36276 R15 2.09749 0.00000 0.00001 -0.00001 0.00000 2.09749 R16 3.36262 0.00004 0.00002 0.00010 0.00012 3.36274 R17 2.09754 -0.00001 0.00001 -0.00004 -0.00003 2.09751 R18 2.09748 0.00000 -0.00005 0.00001 -0.00004 2.09744 R19 2.73333 0.00003 0.00005 0.00000 0.00004 2.73337 R20 2.73342 -0.00001 0.00000 -0.00003 -0.00003 2.73339 A1 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A2 2.08636 0.00000 0.00001 -0.00001 0.00000 2.08637 A3 2.09426 0.00000 0.00000 0.00000 -0.00001 2.09425 A4 2.08388 0.00001 0.00002 0.00003 0.00005 2.08393 A5 2.09771 0.00000 0.00000 -0.00001 -0.00001 2.09770 A6 2.10159 -0.00001 -0.00002 -0.00002 -0.00004 2.10156 A7 2.09674 -0.00001 -0.00002 -0.00003 -0.00005 2.09668 A8 2.17192 0.00001 0.00001 0.00002 0.00003 2.17196 A9 2.01453 0.00000 0.00001 0.00001 0.00002 2.01455 A10 2.09667 0.00000 0.00001 0.00002 0.00003 2.09670 A11 2.01450 0.00000 -0.00002 0.00002 0.00000 2.01450 A12 2.17201 0.00000 0.00001 -0.00004 -0.00003 2.17198 A13 2.08392 0.00000 0.00001 -0.00001 0.00000 2.08392 A14 2.10154 0.00000 0.00000 0.00002 0.00003 2.10157 A15 2.09773 0.00000 -0.00001 -0.00002 -0.00003 2.09770 A16 2.10260 -0.00001 -0.00001 -0.00002 -0.00003 2.10257 A17 2.09422 0.00000 0.00002 0.00002 0.00003 2.09426 A18 2.08636 0.00000 -0.00001 0.00000 0.00000 2.08636 A19 1.94746 -0.00001 -0.00005 -0.00004 -0.00009 1.94738 A20 1.83706 0.00001 0.00003 -0.00001 0.00001 1.83707 A21 1.94748 -0.00001 -0.00005 -0.00008 -0.00012 1.94736 A22 1.95951 -0.00001 -0.00009 -0.00004 -0.00013 1.95938 A23 1.81635 0.00001 0.00018 0.00012 0.00030 1.81665 A24 1.95939 0.00000 -0.00002 0.00005 0.00002 1.95941 A25 1.83710 0.00000 0.00003 -0.00005 -0.00002 1.83708 A26 1.94731 0.00000 0.00000 0.00001 0.00000 1.94732 A27 1.94732 0.00000 0.00000 -0.00001 -0.00001 1.94731 A28 1.95935 0.00001 -0.00003 0.00006 0.00003 1.95938 A29 1.95940 0.00000 0.00003 -0.00002 0.00001 1.95942 A30 1.81675 0.00000 -0.00003 0.00001 -0.00002 1.81673 A31 1.72159 -0.00001 -0.00005 0.00003 -0.00001 1.72158 A32 1.90868 0.00000 0.00004 0.00000 0.00004 1.90872 A33 1.90875 -0.00001 -0.00001 -0.00011 -0.00011 1.90864 A34 1.90874 0.00000 -0.00004 -0.00001 -0.00006 1.90868 A35 1.90860 0.00001 0.00007 0.00003 0.00010 1.90870 A36 2.07455 0.00000 -0.00002 0.00005 0.00003 2.07458 D1 -0.00005 0.00000 -0.00002 0.00005 0.00003 -0.00002 D2 -3.14157 0.00000 0.00000 -0.00008 -0.00009 3.14153 D3 3.14155 0.00000 -0.00006 0.00009 0.00003 3.14158 D4 0.00003 0.00000 -0.00004 -0.00004 -0.00009 -0.00005 D5 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D6 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D7 -3.14159 0.00000 0.00005 -0.00003 0.00002 -3.14157 D8 -0.00001 0.00000 0.00004 0.00001 0.00005 0.00004 D9 0.00000 0.00000 0.00004 -0.00005 -0.00001 -0.00001 D10 3.14143 0.00000 0.00013 -0.00006 0.00007 3.14149 D11 3.14152 0.00000 0.00002 0.00008 0.00010 -3.14156 D12 -0.00024 0.00000 0.00011 0.00007 0.00018 -0.00006 D13 0.00009 0.00000 -0.00004 -0.00001 -0.00005 0.00004 D14 3.14158 0.00000 0.00006 -0.00003 0.00003 -3.14158 D15 -3.14135 0.00000 -0.00013 0.00000 -0.00013 -3.14147 D16 0.00014 0.00000 -0.00003 -0.00001 -0.00004 0.00009 D17 -1.01145 -0.00001 -0.00028 -0.00014 -0.00042 -1.01187 D18 -3.14125 0.00000 -0.00016 -0.00006 -0.00022 -3.14147 D19 1.01228 0.00000 -0.00012 -0.00006 -0.00018 1.01209 D20 2.12999 0.00000 -0.00019 -0.00015 -0.00034 2.12964 D21 0.00018 0.00000 -0.00007 -0.00007 -0.00014 0.00004 D22 -2.12948 0.00000 -0.00003 -0.00007 -0.00010 -2.12958 D23 -0.00013 0.00000 0.00003 0.00007 0.00010 -0.00003 D24 3.14153 0.00000 0.00006 -0.00006 0.00000 3.14153 D25 3.14158 0.00000 -0.00008 0.00009 0.00001 3.14159 D26 0.00006 0.00000 -0.00005 -0.00005 -0.00010 -0.00003 D27 -0.00038 0.00000 0.00011 0.00009 0.00020 -0.00018 D28 -2.12992 0.00000 0.00013 0.00004 0.00017 -2.12975 D29 2.12923 0.00000 0.00017 0.00003 0.00020 2.12943 D30 3.14109 0.00000 0.00022 0.00007 0.00029 3.14138 D31 1.01155 0.00000 0.00024 0.00002 0.00026 1.01182 D32 -1.01248 0.00000 0.00028 0.00001 0.00029 -1.01219 D33 0.00008 0.00000 -0.00002 -0.00007 -0.00008 -0.00001 D34 -3.14150 0.00000 -0.00001 -0.00011 -0.00012 3.14157 D35 -3.14159 0.00000 -0.00004 0.00006 0.00002 -3.14157 D36 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00001 D37 -0.00036 0.00000 0.00012 0.00011 0.00023 -0.00013 D38 -1.99233 0.00000 0.00018 0.00010 0.00028 -1.99205 D39 1.99149 0.00000 0.00017 0.00012 0.00030 1.99178 D40 -2.12234 0.00000 0.00021 0.00019 0.00040 -2.12194 D41 2.16887 0.00001 0.00027 0.00019 0.00046 2.16933 D42 -0.13049 0.00001 0.00027 0.00020 0.00047 -0.13002 D43 2.12158 -0.00001 0.00007 0.00003 0.00010 2.12167 D44 0.12960 -0.00001 0.00012 0.00003 0.00015 0.12975 D45 -2.16976 0.00000 0.00012 0.00005 0.00017 -2.16960 D46 0.00043 0.00000 -0.00014 -0.00011 -0.00025 0.00018 D47 1.99236 -0.00001 -0.00012 -0.00011 -0.00023 1.99213 D48 -1.99154 0.00001 -0.00013 -0.00002 -0.00015 -1.99169 D49 2.12216 0.00000 -0.00014 -0.00010 -0.00024 2.12192 D50 -2.16910 -0.00001 -0.00012 -0.00010 -0.00022 -2.16931 D51 0.13019 0.00001 -0.00013 -0.00001 -0.00014 0.13005 D52 -2.12134 0.00000 -0.00018 -0.00006 -0.00023 -2.12158 D53 -0.12941 0.00000 -0.00016 -0.00005 -0.00021 -0.12962 D54 2.16988 0.00001 -0.00017 0.00004 -0.00013 2.16975 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.720639D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,14) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,14) 1.7794 -DE/DX = 0.0 ! ! R17 R(11,15) 1.11 -DE/DX = 0.0 ! ! R18 R(11,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(14,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5398 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.992 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3975 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1901 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1341 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4421 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1305 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4224 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3996 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4095 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1909 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.47 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5398 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5814 -DE/DX = 0.0 ! ! A20 A(3,10,14) 105.2557 -DE/DX = 0.0 ! ! A21 A(3,10,17) 111.5827 -DE/DX = 0.0 ! ! A22 A(7,10,14) 112.2719 -DE/DX = 0.0 ! ! A23 A(7,10,17) 104.069 -DE/DX = 0.0 ! ! A24 A(14,10,17) 112.2646 -DE/DX = 0.0 ! ! A25 A(4,11,14) 105.2582 -DE/DX = 0.0 ! ! A26 A(4,11,15) 111.5729 -DE/DX = 0.0 ! ! A27 A(4,11,16) 111.5732 -DE/DX = 0.0 ! ! A28 A(14,11,15) 112.2623 -DE/DX = 0.0 ! ! A29 A(14,11,16) 112.2656 -DE/DX = 0.0 ! ! A30 A(15,11,16) 104.0922 -DE/DX = 0.0 ! ! A31 A(10,14,11) 98.6399 -DE/DX = 0.0 ! ! A32 A(10,14,18) 109.3595 -DE/DX = 0.0 ! ! A33 A(10,14,19) 109.3633 -DE/DX = 0.0 ! ! A34 A(11,14,18) 109.3625 -DE/DX = 0.0 ! ! A35 A(11,14,19) 109.3547 -DE/DX = 0.0 ! ! A36 A(18,14,19) 118.863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0011 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9977 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0008 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9904 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.0041 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0137 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.001 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9858 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0078 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9516 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -179.9803 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 57.9992 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0393 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 0.0105 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -122.01 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0076 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9966 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9994 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0036 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.0219 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -122.0356 -DE/DX = 0.0 ! ! D29 D(3,4,11,16) 121.996 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 179.9714 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 57.9577 -DE/DX = 0.0 ! ! D32 D(5,4,11,16) -58.0107 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0046 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 180.0054 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.9996 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0012 -DE/DX = 0.0 ! ! D37 D(3,10,14,11) -0.0206 -DE/DX = 0.0 ! ! D38 D(3,10,14,18) -114.1523 -DE/DX = 0.0 ! ! D39 D(3,10,14,19) 114.1038 -DE/DX = 0.0 ! ! D40 D(7,10,14,11) -121.601 -DE/DX = 0.0 ! ! D41 D(7,10,14,18) 124.2673 -DE/DX = 0.0 ! ! D42 D(7,10,14,19) -7.4767 -DE/DX = 0.0 ! ! D43 D(17,10,14,11) 121.5573 -DE/DX = 0.0 ! ! D44 D(17,10,14,18) 7.4256 -DE/DX = 0.0 ! ! D45 D(17,10,14,19) -124.3184 -DE/DX = 0.0 ! ! D46 D(4,11,14,10) 0.0244 -DE/DX = 0.0 ! ! D47 D(4,11,14,18) 114.1537 -DE/DX = 0.0 ! ! D48 D(4,11,14,19) -114.1066 -DE/DX = 0.0 ! ! D49 D(15,11,14,10) 121.5906 -DE/DX = 0.0 ! ! D50 D(15,11,14,18) -124.2801 -DE/DX = 0.0 ! ! D51 D(15,11,14,19) 7.4596 -DE/DX = 0.0 ! ! D52 D(16,11,14,10) -121.544 -DE/DX = 0.0 ! ! D53 D(16,11,14,18) -7.4147 -DE/DX = 0.0 ! ! D54 D(16,11,14,19) 124.3249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.408820 0.516182 -0.070252 2 6 0 -2.428454 1.507874 0.077840 3 6 0 -1.137611 1.142681 0.454016 4 6 0 -0.821705 -0.221585 0.684315 5 6 0 -1.801165 -1.201095 0.535021 6 6 0 -3.098092 -0.825644 0.156197 7 1 0 0.184436 2.687619 -0.278169 8 1 0 -4.418929 0.799145 -0.364272 9 1 0 -2.675729 2.552833 -0.099871 10 6 0 -0.011807 2.101001 0.643435 11 6 0 0.588959 -0.493502 1.081596 12 1 0 -1.563866 -2.248745 0.710434 13 1 0 -3.865769 -1.589677 0.038878 14 16 0 1.381447 1.099356 1.114812 15 1 0 1.083406 -1.194575 0.377284 16 1 0 0.644325 -1.011301 2.061791 17 1 0 -0.254177 2.869985 1.406258 18 8 0 1.762621 1.417096 2.473438 19 8 0 2.386491 1.156507 0.076125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402320 0.000000 3 C 2.413658 1.393252 0.000000 4 C 2.794071 2.437311 1.419174 0.000000 5 C 2.428981 2.817981 2.437242 1.393223 0.000000 6 C 1.395825 2.428963 2.794009 2.413656 1.402316 7 H 4.203553 2.888899 2.161189 3.225239 4.441395 8 H 1.089421 2.158645 3.399215 3.883484 3.415022 9 H 2.164774 1.088423 2.158964 3.427791 3.906395 10 C 3.815848 2.551839 1.490534 2.460084 3.757312 11 C 4.281174 3.757368 2.460080 1.490552 2.551887 12 H 3.414402 3.906389 3.427712 2.158902 1.088417 13 H 2.157627 3.414999 3.883422 3.399204 2.158644 14 S 4.969017 3.969578 2.604647 2.604629 3.969541 15 H 4.827740 4.441403 3.225146 2.161117 2.888888 16 H 4.827711 4.441203 3.224884 2.161096 2.889199 17 H 4.203836 2.889208 2.161204 3.225073 4.441387 18 O 5.833164 4.828275 3.544674 3.544711 4.828349 19 O 5.832415 4.827749 3.544331 3.544228 4.827560 6 7 8 9 10 6 C 0.000000 7 H 4.827700 0.000000 8 H 2.157646 4.976416 0.000000 9 H 3.414391 2.868885 2.486780 0.000000 10 C 4.281099 1.109948 4.704575 2.802345 0.000000 11 C 3.815892 3.483121 5.370327 4.618897 2.698953 12 H 2.164774 5.329314 4.312309 4.994795 4.618838 13 H 1.089421 5.899148 2.484953 4.312289 5.370253 14 S 4.968988 2.428130 5.993512 4.477581 1.779507 15 H 4.203560 4.038465 5.899197 5.329338 3.482980 16 H 4.203742 4.401014 5.899156 5.329033 3.482624 17 H 4.827855 1.750123 4.976777 2.869307 1.109946 18 O 5.833182 3.417050 6.829789 5.254595 2.639172 19 O 5.832322 2.705342 6.829011 5.254214 2.639268 11 12 13 14 15 11 C 0.000000 12 H 2.802373 0.000000 13 H 4.704622 2.486788 0.000000 14 S 1.779420 4.477518 5.993481 0.000000 15 H 1.109971 2.868852 4.976440 2.427940 0.000000 16 H 1.109939 2.869414 4.976710 2.427960 1.750413 17 H 3.482719 5.329245 5.899315 2.428032 4.400974 18 O 2.639145 5.254720 6.829827 1.446415 3.417019 19 O 2.639056 5.253894 6.828885 1.446461 2.704868 16 17 18 19 16 H 0.000000 17 H 4.037502 0.000000 18 O 2.705023 2.705039 0.000000 19 O 3.417222 3.417366 2.490829 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 3.112305 -0.697884 -0.000132 2 6 0 1.903652 -1.408981 0.000008 3 6 0 0.698675 -0.709566 0.000219 4 6 0 0.698635 0.709608 0.000291 5 6 0 1.903592 1.409000 0.000037 6 6 0 3.112263 0.697941 -0.000126 7 1 0 -0.781127 -2.019258 -0.874784 8 1 0 4.055863 -1.242435 -0.000259 9 1 0 1.908967 -2.497391 0.000020 10 6 0 -0.647494 -1.349505 0.000177 11 6 0 -0.647600 1.349448 0.000497 12 1 0 1.908861 2.497404 0.000035 13 1 0 4.055807 1.242518 -0.000235 14 16 0 -1.807462 -0.000016 -0.000078 15 1 0 -0.781280 2.019207 -0.874483 16 1 0 -0.781315 2.018554 0.875930 17 1 0 -0.781355 -2.018948 0.875338 18 8 0 -2.543545 -0.000224 1.245031 19 8 0 -2.542604 0.000253 -1.245798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275510 0.6758409 0.5999879 ********************************************************************** 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 -- -1.17794 -1.11935 -1.04468 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59573 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00747 0.02411 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10710 0.12246 0.13357 0.13876 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36207 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11935 -1.04468 -1.03176 -0.99816 1 1 C 1S 0.03569 0.31603 0.00040 0.35825 -0.15498 2 1PX -0.02234 -0.11103 -0.00005 -0.02776 0.07836 3 1PY 0.00805 0.06031 0.00008 0.07516 0.11342 4 1PZ 0.00000 0.00002 0.00056 0.00000 -0.00001 5 2 C 1S 0.06677 0.33434 0.00021 0.13768 -0.38406 6 1PX -0.03215 -0.01605 0.00014 0.14980 0.05674 7 1PY 0.02940 0.13000 0.00007 0.04887 -0.00719 8 1PZ 0.00000 0.00001 0.00267 -0.00002 -0.00001 9 3 C 1S 0.19731 0.37296 -0.00016 -0.23065 -0.28945 10 1PX -0.06149 0.09869 0.00020 0.17685 -0.02739 11 1PY 0.04083 0.06814 -0.00006 -0.04606 0.20381 12 1PZ 0.00000 -0.00002 0.01281 -0.00003 0.00003 13 4 C 1S 0.19732 0.37297 -0.00021 -0.23068 0.28941 14 1PX -0.06149 0.09871 0.00021 0.17685 0.02742 15 1PY -0.04082 -0.06813 0.00002 0.04605 0.20381 16 1PZ -0.00001 -0.00003 0.01281 -0.00003 0.00000 17 5 C 1S 0.06679 0.33437 0.00017 0.13765 0.38407 18 1PX -0.03216 -0.01606 0.00015 0.14982 -0.05673 19 1PY -0.02940 -0.13000 -0.00007 -0.04886 -0.00718 20 1PZ 0.00000 0.00001 0.00267 -0.00002 0.00002 21 6 C 1S 0.03569 0.31604 0.00039 0.35825 0.15498 22 1PX -0.02234 -0.11103 -0.00004 -0.02775 -0.07836 23 1PY -0.00805 -0.06031 -0.00008 -0.07517 0.11342 24 1PZ 0.00000 0.00002 0.00056 0.00000 0.00001 25 7 H 1S 0.08547 0.02940 -0.02113 -0.09914 -0.13857 26 8 H 1S 0.00704 0.08880 0.00014 0.13348 -0.06550 27 9 H 1S 0.01992 0.09570 0.00006 0.03827 -0.17244 28 10 C 1S 0.24858 0.08742 -0.00025 -0.28032 -0.30513 29 1PX -0.03784 0.09860 -0.00007 -0.07436 -0.07720 30 1PY 0.10563 0.02278 -0.00008 -0.06471 0.02097 31 1PZ -0.00001 0.00000 0.05005 -0.00007 0.00001 32 11 C 1S 0.24863 0.08742 -0.00033 -0.28036 0.30506 33 1PX -0.03785 0.09861 -0.00006 -0.07438 0.07719 34 1PY -0.10564 -0.02277 0.00007 0.06471 0.02097 35 1PZ -0.00004 -0.00001 0.05007 -0.00005 -0.00001 36 12 H 1S 0.01993 0.09571 0.00004 0.03826 0.17244 37 13 H 1S 0.00704 0.08881 0.00014 0.13348 0.06550 38 14 S 1S 0.62022 -0.17516 -0.00005 0.05211 -0.00001 39 1PX -0.05320 0.13035 -0.00040 -0.25449 -0.00001 40 1PY 0.00003 0.00000 -0.00010 -0.00001 0.12057 41 1PZ 0.00003 -0.00003 0.45512 -0.00053 0.00005 42 1D 0 0.04019 -0.02980 -0.00002 0.04991 0.00000 43 1D+1 -0.00004 0.00003 -0.09997 0.00007 -0.00001 44 1D-1 -0.00002 0.00001 0.00000 -0.00002 0.00001 45 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 46 1D-2 0.00000 0.00000 0.00002 0.00000 0.01982 47 15 H 1S 0.08550 0.02940 -0.02118 -0.09916 0.13853 48 16 H 1S 0.08551 0.02940 0.02095 -0.09922 0.13852 49 17 H 1S 0.08549 0.02939 0.02098 -0.09920 -0.13855 50 18 O 1S 0.32664 -0.17546 0.58737 0.24940 0.00006 51 1PX 0.12048 -0.03562 0.13614 0.01070 0.00001 52 1PY 0.00004 -0.00002 0.00002 0.00001 0.02789 53 1PZ -0.20517 0.09353 -0.15670 -0.09949 -0.00001 54 19 O 1S 0.32651 -0.17528 -0.58702 0.25055 -0.00004 55 1PX 0.12029 -0.03550 -0.13604 0.01088 -0.00001 56 1PY -0.00004 0.00002 0.00003 -0.00003 0.02789 57 1PZ 0.20522 -0.09350 -0.15670 0.09980 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72276 1 1 C 1S 0.24122 0.32265 -0.09271 -0.28163 -0.06359 2 1PX -0.06915 0.14487 -0.11907 -0.05314 -0.14103 3 1PY -0.16974 0.12251 -0.19277 0.18926 -0.07431 4 1PZ 0.00001 -0.00002 0.00001 0.00001 0.00002 5 2 C 1S 0.29558 -0.16079 0.30737 0.07739 0.08780 6 1PX 0.13206 0.17526 0.02061 -0.32332 0.06189 7 1PY 0.00997 -0.02236 -0.18920 0.00580 0.02921 8 1PZ -0.00001 -0.00003 -0.00001 0.00005 -0.00001 9 3 C 1S -0.05268 -0.22496 -0.20017 0.24557 -0.06339 10 1PX 0.17182 -0.19152 0.07532 0.09794 0.11078 11 1PY 0.03517 -0.05680 -0.31931 -0.15752 0.09853 12 1PZ 0.00000 0.00001 -0.00003 -0.00001 -0.00003 13 4 C 1S 0.05259 -0.22498 -0.20010 -0.24562 -0.06336 14 1PX -0.17190 -0.19147 0.07530 -0.09790 0.11085 15 1PY 0.03517 0.05679 0.31936 -0.15747 -0.09850 16 1PZ 0.00004 0.00003 0.00000 0.00002 -0.00006 17 5 C 1S -0.29564 -0.16065 0.30736 -0.07729 0.08783 18 1PX -0.13198 0.17534 0.02053 0.32335 0.06181 19 1PY 0.00996 0.02236 0.18921 0.00584 -0.02921 20 1PZ 0.00002 -0.00003 0.00000 -0.00006 -0.00002 21 6 C 1S -0.24107 0.32277 -0.09278 0.28158 -0.06366 22 1PX 0.06921 0.14485 -0.11908 0.05306 -0.14106 23 1PY -0.16979 -0.12241 0.19272 0.18933 0.07426 24 1PZ -0.00001 -0.00002 0.00002 -0.00001 0.00001 25 7 H 1S -0.17969 0.10677 0.13438 -0.11079 -0.13513 26 8 H 1S 0.12172 0.18153 -0.04466 -0.21188 -0.08171 27 9 H 1S 0.12760 -0.05767 0.25066 0.02976 0.02039 28 10 C 1S -0.38423 0.24474 0.16189 -0.17554 -0.14972 29 1PX 0.02043 -0.09929 -0.06436 0.21000 -0.18815 30 1PY 0.02817 0.01699 -0.16503 0.04849 0.22171 31 1PZ 0.00000 0.00001 -0.00001 0.00000 -0.00004 32 11 C 1S 0.38429 0.24462 0.16189 0.17552 -0.14980 33 1PX -0.02046 -0.09927 -0.06433 -0.21003 -0.18812 34 1PY 0.02813 -0.01703 0.16499 0.04844 -0.22172 35 1PZ 0.00001 0.00001 0.00002 0.00003 -0.00010 36 12 H 1S -0.12763 -0.05760 0.25066 -0.02969 0.02040 37 13 H 1S -0.12164 0.18160 -0.04470 0.21184 -0.08177 38 14 S 1S 0.00002 0.12757 0.02472 0.00003 0.39204 39 1PX 0.00005 0.20992 0.00847 0.00002 0.12893 40 1PY 0.20760 -0.00003 0.00000 0.21008 -0.00005 41 1PZ 0.00005 0.00009 0.00001 0.00004 0.00005 42 1D 0 -0.00001 -0.04121 -0.00724 -0.00001 -0.01806 43 1D+1 0.00000 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.25921 32 11 C 1S 0.00000 1.14666 33 1PX 0.00000 0.00000 1.15816 34 1PY 0.00000 0.00000 0.00000 1.23317 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.25916 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.84885 38 14 S 1S 0.00000 0.00000 1.21563 39 1PX 0.00000 0.00000 0.00000 0.65771 40 1PY 0.00000 0.00000 0.00000 0.00000 0.67441 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.63876 42 1D 0 0.00000 0.12833 43 1D+1 0.00000 0.00000 0.09426 44 1D-1 0.00000 0.00000 0.00000 0.05866 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.01415 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-2 0.07361 47 15 H 1S 0.00000 0.77285 48 16 H 1S 0.00000 0.00000 0.77286 49 17 H 1S 0.00000 0.00000 0.00000 0.77287 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87844 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72625 52 1PY 0.00000 1.83952 53 1PZ 0.00000 0.00000 1.48000 54 19 O 1S 0.00000 0.00000 0.00000 1.87846 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72655 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83953 57 1PZ 0.00000 1.47968 Gross orbital populations: 1 1 1 C 1S 1.10575 2 1PX 1.03960 3 1PY 0.99562 4 1PZ 0.99623 5 2 C 1S 1.10635 6 1PX 0.97272 7 1PY 1.07361 8 1PZ 1.01697 9 3 C 1S 1.08286 10 1PX 0.92098 11 1PY 0.94869 12 1PZ 1.00442 13 4 C 1S 1.08286 14 1PX 0.92098 15 1PY 0.94870 16 1PZ 1.00445 17 5 C 1S 1.10634 18 1PX 0.97272 19 1PY 1.07362 20 1PZ 1.01696 21 6 C 1S 1.10575 22 1PX 1.03960 23 1PY 0.99563 24 1PZ 0.99625 25 7 H 1S 0.77287 26 8 H 1S 0.84886 27 9 H 1S 0.84247 28 10 C 1S 1.14666 29 1PX 1.15818 30 1PY 1.23311 31 1PZ 1.25921 32 11 C 1S 1.14666 33 1PX 1.15816 34 1PY 1.23317 35 1PZ 1.25916 36 12 H 1S 0.84247 37 13 H 1S 0.84885 38 14 S 1S 1.21563 39 1PX 0.65771 40 1PY 0.67441 41 1PZ 0.63876 42 1D 0 0.12833 43 1D+1 0.09426 44 1D-1 0.05866 45 1D+2 0.01415 46 1D-2 0.07361 47 15 H 1S 0.77285 48 16 H 1S 0.77286 49 17 H 1S 0.77287 50 18 O 1S 1.87844 51 1PX 1.72625 52 1PY 1.83952 53 1PZ 1.48000 54 19 O 1S 1.87846 55 1PX 1.72655 56 1PY 1.83953 57 1PZ 1.47968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137207 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169650 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956947 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956982 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169638 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137217 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.772868 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797156 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 3.555519 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772852 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772864 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772872 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924201 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 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 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924221 Mulliken charges: 1 1 C -0.137207 2 C -0.169650 3 C 0.043053 4 C 0.043018 5 C -0.169638 6 C -0.137217 7 H 0.227132 8 H 0.151145 9 H 0.157526 10 C -0.797156 11 C -0.797147 12 H 0.157525 13 H 0.151145 14 S 2.444481 15 H 0.227148 16 H 0.227136 17 H 0.227128 18 O -0.924201 19 O -0.924221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013938 2 C -0.012124 3 C 0.043053 4 C 0.043018 5 C -0.012112 6 C 0.013928 10 C -0.342895 11 C -0.342863 14 S 2.444481 18 O -0.924201 19 O -0.924221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5828 Y= -0.0005 Z= 0.0024 Tot= 5.5828 N-N= 3.409541555359D+02 E-N=-6.097503315964D+02 KE=-3.445634197783D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177936 -1.008004 2 O -1.119349 -1.081504 3 O -1.044685 -0.846539 4 O -1.031761 -0.985979 5 O -0.998162 -1.003174 6 O -0.914643 -0.917609 7 O -0.892809 -0.861526 8 O -0.793115 -0.778431 9 O -0.760585 -0.732014 10 O -0.722765 -0.650954 11 O -0.645356 -0.624187 12 O -0.598442 -0.585364 13 O -0.595733 -0.562532 14 O -0.595342 -0.506955 15 O -0.555595 -0.499053 16 O -0.548543 -0.543554 17 O -0.539021 -0.473656 18 O -0.534139 -0.487111 19 O -0.523542 -0.436737 20 O -0.522514 -0.393917 21 O -0.480347 -0.458382 22 O -0.476085 -0.442095 23 O -0.459290 -0.434140 24 O -0.433019 -0.302704 25 O -0.428151 -0.264088 26 O -0.421117 -0.258109 27 O -0.406538 -0.303772 28 O -0.372866 -0.395687 29 O -0.361016 -0.390395 30 V -0.007555 -0.287263 31 V -0.007474 -0.285219 32 V 0.024106 -0.191580 33 V 0.076912 -0.243510 34 V 0.096679 -0.192250 35 V 0.107095 -0.157916 36 V 0.122462 -0.172029 37 V 0.133574 -0.124001 38 V 0.138760 -0.114756 39 V 0.145593 -0.223725 40 V 0.159392 -0.193455 41 V 0.162817 -0.175692 42 V 0.164756 -0.183425 43 V 0.169605 -0.270394 44 V 0.172264 -0.200691 45 V 0.177250 -0.212058 46 V 0.187926 -0.248184 47 V 0.197846 -0.259583 48 V 0.204108 -0.266040 49 V 0.206689 -0.257920 50 V 0.209457 -0.234427 51 V 0.211512 -0.228981 52 V 0.214944 -0.200660 53 V 0.322238 -0.117596 54 V 0.327326 -0.116751 55 V 0.329622 -0.111701 56 V 0.345371 -0.076468 57 V 0.362066 -0.039392 Total kinetic energy from orbitals=-3.445634197783D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|HYT215|02-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.4088195773,0.516181858,-0.070 2520273|C,-2.4284543251,1.5078739524,0.077839774|C,-1.1376110648,1.142 6806175,0.4540157611|C,-0.8217051665,-0.221585234,0.6843154314|C,-1.80 1165327,-1.201094889,0.5350207066|C,-3.0980923908,-0.8256437266,0.1561 968143|H,0.184436216,2.6876194608,-0.278168517|H,-4.41892904,0.7991451 959,-0.3642722453|H,-2.6757288052,2.5528331391,-0.099871231|C,-0.01180 65617,2.1010006383,0.6434346204|C,0.5889593289,-0.4935015913,1.0815957 369|H,-1.5638660905,-2.2487445448,0.7104342872|H,-3.865768895,-1.58967 74177,0.038877606|S,1.3814472019,1.0993556589,1.1148124074|H,1.0834062 359,-1.194575042,0.3772841669|H,0.6443249525,-1.0113014483,2.061791284 9|H,-0.2541772784,2.8699854856,1.4062575705|O,1.7626206319,1.417095806 4,2.4734378499|O,2.3864907153,1.1565070307,0.0761254033||Version=EM64W -G09RevD.01|State=1-A|HF=-0.1016452|RMSD=7.995e-009|RMSF=1.418e-005|Di pole=-2.0695463,-0.5595724,-0.4776439|PG=C01 [X(C8H8O2S1)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:47:19 2017. 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4088195773,0.516181858,-0.0702520273 C,0,-2.4284543251,1.5078739524,0.077839774 C,0,-1.1376110648,1.1426806175,0.4540157611 C,0,-0.8217051665,-0.221585234,0.6843154314 C,0,-1.801165327,-1.201094889,0.5350207066 C,0,-3.0980923908,-0.8256437266,0.1561968143 H,0,0.184436216,2.6876194608,-0.278168517 H,0,-4.41892904,0.7991451959,-0.3642722453 H,0,-2.6757288052,2.5528331391,-0.099871231 C,0,-0.0118065617,2.1010006383,0.6434346204 C,0,0.5889593289,-0.4935015913,1.0815957369 H,0,-1.5638660905,-2.2487445448,0.7104342872 H,0,-3.865768895,-1.5896774177,0.038877606 S,0,1.3814472019,1.0993556589,1.1148124074 H,0,1.0834062359,-1.194575042,0.3772841669 H,0,0.6443249525,-1.0113014483,2.0617912849 H,0,-0.2541772784,2.8699854856,1.4062575705 O,0,1.7626206319,1.4170958064,2.4734378499 O,0,2.3864907153,1.1565070307,0.0761254033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.7794 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4682 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5398 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.992 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3975 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1901 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1341 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4421 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4238 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1305 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4224 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.447 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3996 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.4095 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1909 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.47 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9902 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5398 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5814 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 105.2557 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 111.5827 calculate D2E/DX2 analytically ! ! A22 A(7,10,14) 112.2719 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 104.069 calculate D2E/DX2 analytically ! ! A24 A(14,10,17) 112.2646 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 105.2582 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 111.5729 calculate D2E/DX2 analytically ! ! A27 A(4,11,16) 111.5732 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 112.2623 calculate D2E/DX2 analytically ! ! A29 A(14,11,16) 112.2656 calculate D2E/DX2 analytically ! ! A30 A(15,11,16) 104.0922 calculate D2E/DX2 analytically ! ! A31 A(10,14,11) 98.6399 calculate D2E/DX2 analytically ! ! A32 A(10,14,18) 109.3595 calculate D2E/DX2 analytically ! ! A33 A(10,14,19) 109.3633 calculate D2E/DX2 analytically ! ! A34 A(11,14,18) 109.3625 calculate D2E/DX2 analytically ! ! A35 A(11,14,19) 109.3547 calculate D2E/DX2 analytically ! ! A36 A(18,14,19) 118.863 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0031 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9989 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9977 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0018 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0008 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0008 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9904 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9959 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0137 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0054 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.999 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9858 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0078 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -57.9516 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,14) -179.9803 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 57.9992 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 122.0393 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,14) 0.0105 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -122.01 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0076 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9966 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9994 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0036 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.0219 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -122.0356 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,16) 121.996 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 179.9714 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 57.9577 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,16) -58.0107 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0046 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9946 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.9996 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0012 calculate D2E/DX2 analytically ! ! D37 D(3,10,14,11) -0.0206 calculate D2E/DX2 analytically ! ! D38 D(3,10,14,18) -114.1523 calculate D2E/DX2 analytically ! ! D39 D(3,10,14,19) 114.1038 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,11) -121.601 calculate D2E/DX2 analytically ! ! D41 D(7,10,14,18) 124.2673 calculate D2E/DX2 analytically ! ! D42 D(7,10,14,19) -7.4767 calculate D2E/DX2 analytically ! ! D43 D(17,10,14,11) 121.5573 calculate D2E/DX2 analytically ! ! D44 D(17,10,14,18) 7.4256 calculate D2E/DX2 analytically ! ! D45 D(17,10,14,19) -124.3184 calculate D2E/DX2 analytically ! ! D46 D(4,11,14,10) 0.0244 calculate D2E/DX2 analytically ! ! D47 D(4,11,14,18) 114.1537 calculate D2E/DX2 analytically ! ! D48 D(4,11,14,19) -114.1066 calculate D2E/DX2 analytically ! ! D49 D(15,11,14,10) 121.5906 calculate D2E/DX2 analytically ! ! D50 D(15,11,14,18) -124.2801 calculate D2E/DX2 analytically ! ! D51 D(15,11,14,19) 7.4596 calculate D2E/DX2 analytically ! ! D52 D(16,11,14,10) -121.544 calculate D2E/DX2 analytically ! ! D53 D(16,11,14,18) -7.4147 calculate D2E/DX2 analytically ! ! D54 D(16,11,14,19) 124.3249 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 -3.408820 0.516182 -0.070252 2 6 0 -2.428454 1.507874 0.077840 3 6 0 -1.137611 1.142681 0.454016 4 6 0 -0.821705 -0.221585 0.684315 5 6 0 -1.801165 -1.201095 0.535021 6 6 0 -3.098092 -0.825644 0.156197 7 1 0 0.184436 2.687619 -0.278169 8 1 0 -4.418929 0.799145 -0.364272 9 1 0 -2.675729 2.552833 -0.099871 10 6 0 -0.011807 2.101001 0.643435 11 6 0 0.588959 -0.493502 1.081596 12 1 0 -1.563866 -2.248745 0.710434 13 1 0 -3.865769 -1.589677 0.038878 14 16 0 1.381447 1.099356 1.114812 15 1 0 1.083406 -1.194575 0.377284 16 1 0 0.644325 -1.011301 2.061791 17 1 0 -0.254177 2.869985 1.406258 18 8 0 1.762621 1.417096 2.473438 19 8 0 2.386491 1.156507 0.076125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402320 0.000000 3 C 2.413658 1.393252 0.000000 4 C 2.794071 2.437311 1.419174 0.000000 5 C 2.428981 2.817981 2.437242 1.393223 0.000000 6 C 1.395825 2.428963 2.794009 2.413656 1.402316 7 H 4.203553 2.888899 2.161189 3.225239 4.441395 8 H 1.089421 2.158645 3.399215 3.883484 3.415022 9 H 2.164774 1.088423 2.158964 3.427791 3.906395 10 C 3.815848 2.551839 1.490534 2.460084 3.757312 11 C 4.281174 3.757368 2.460080 1.490552 2.551887 12 H 3.414402 3.906389 3.427712 2.158902 1.088417 13 H 2.157627 3.414999 3.883422 3.399204 2.158644 14 S 4.969017 3.969578 2.604647 2.604629 3.969541 15 H 4.827740 4.441403 3.225146 2.161117 2.888888 16 H 4.827711 4.441203 3.224884 2.161096 2.889199 17 H 4.203836 2.889208 2.161204 3.225073 4.441387 18 O 5.833164 4.828275 3.544674 3.544711 4.828349 19 O 5.832415 4.827749 3.544331 3.544228 4.827560 6 7 8 9 10 6 C 0.000000 7 H 4.827700 0.000000 8 H 2.157646 4.976416 0.000000 9 H 3.414391 2.868885 2.486780 0.000000 10 C 4.281099 1.109948 4.704575 2.802345 0.000000 11 C 3.815892 3.483121 5.370327 4.618897 2.698953 12 H 2.164774 5.329314 4.312309 4.994795 4.618838 13 H 1.089421 5.899148 2.484953 4.312289 5.370253 14 S 4.968988 2.428130 5.993512 4.477581 1.779507 15 H 4.203560 4.038465 5.899197 5.329338 3.482980 16 H 4.203742 4.401014 5.899156 5.329033 3.482624 17 H 4.827855 1.750123 4.976777 2.869307 1.109946 18 O 5.833182 3.417050 6.829789 5.254595 2.639172 19 O 5.832322 2.705342 6.829011 5.254214 2.639268 11 12 13 14 15 11 C 0.000000 12 H 2.802373 0.000000 13 H 4.704622 2.486788 0.000000 14 S 1.779420 4.477518 5.993481 0.000000 15 H 1.109971 2.868852 4.976440 2.427940 0.000000 16 H 1.109939 2.869414 4.976710 2.427960 1.750413 17 H 3.482719 5.329245 5.899315 2.428032 4.400974 18 O 2.639145 5.254720 6.829827 1.446415 3.417019 19 O 2.639056 5.253894 6.828885 1.446461 2.704868 16 17 18 19 16 H 0.000000 17 H 4.037502 0.000000 18 O 2.705023 2.705039 0.000000 19 O 3.417222 3.417366 2.490829 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 3.112305 -0.697884 -0.000132 2 6 0 1.903652 -1.408981 0.000008 3 6 0 0.698675 -0.709566 0.000219 4 6 0 0.698635 0.709608 0.000291 5 6 0 1.903592 1.409000 0.000037 6 6 0 3.112263 0.697941 -0.000126 7 1 0 -0.781127 -2.019258 -0.874784 8 1 0 4.055863 -1.242435 -0.000259 9 1 0 1.908967 -2.497391 0.000020 10 6 0 -0.647494 -1.349505 0.000177 11 6 0 -0.647600 1.349448 0.000497 12 1 0 1.908861 2.497404 0.000035 13 1 0 4.055807 1.242518 -0.000235 14 16 0 -1.807462 -0.000016 -0.000078 15 1 0 -0.781280 2.019207 -0.874483 16 1 0 -0.781315 2.018554 0.875930 17 1 0 -0.781355 -2.018948 0.875338 18 8 0 -2.543545 -0.000224 1.245031 19 8 0 -2.542604 0.000253 -1.245798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275510 0.6758409 0.5999879 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.881403219425 -1.318809631960 -0.000250099107 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 3.597380387960 -2.662587952737 0.000014617345 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 1.320303866201 -1.340885262407 0.000413867213 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 1.320229755650 1.340965557804 0.000550133111 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 3.597268308599 2.662624772348 0.000070794493 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 5.881324995692 1.318916622744 -0.000238436813 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 -1.476116763690 -3.815844782715 -1.653103121261 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 7.664469417937 -2.347861489518 -0.000489229240 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 3.607424839430 -4.719385633460 0.000037034899 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 -1.223586822205 -2.550194293338 0.000334681754 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.223786296649 2.550087452264 0.000939005141 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 3.607224814141 4.719409929722 0.000066939912 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 7.664363629276 2.348018377785 -0.000444222036 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 S14 Shell 14 SPD 6 bf 38 - 46 -3.415608674226 -0.000030130251 -0.000148042739 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 H15 Shell 15 S 6 bf 47 - 47 -1.476404862945 3.815748018749 -1.652532945388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 48 - 48 -1.476471963250 3.814513575641 1.655268090464 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 H17 Shell 17 S 6 bf 49 - 49 -1.476546153976 -3.815258581175 1.654149910192 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 O18 Shell 18 SP 6 bf 50 - 53 -4.806603891899 -0.000422619621 2.352767336905 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 O19 Shell 19 SP 6 bf 54 - 57 -4.804824690270 0.000477504707 -2.354216230973 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9541555359 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-22-Chela-product.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=1902639. 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) = -0.101645177342 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17794 -1.11935 -1.04468 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59573 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00747 0.02411 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10710 0.12246 0.13357 0.13876 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36207 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11935 -1.04468 -1.03176 -0.99816 1 1 C 1S 0.03569 0.31603 0.00040 0.35825 -0.15498 2 1PX -0.02234 -0.11103 -0.00005 -0.02776 0.07836 3 1PY 0.00805 0.06031 0.00008 0.07516 0.11342 4 1PZ 0.00000 0.00002 0.00056 0.00000 -0.00001 5 2 C 1S 0.06677 0.33434 0.00021 0.13768 -0.38406 6 1PX -0.03215 -0.01605 0.00014 0.14980 0.05674 7 1PY 0.02940 0.13000 0.00007 0.04887 -0.00719 8 1PZ 0.00000 0.00001 0.00267 -0.00002 -0.00001 9 3 C 1S 0.19731 0.37296 -0.00016 -0.23065 -0.28945 10 1PX -0.06149 0.09869 0.00020 0.17685 -0.02739 11 1PY 0.04083 0.06814 -0.00006 -0.04606 0.20381 12 1PZ 0.00000 -0.00002 0.01281 -0.00003 0.00003 13 4 C 1S 0.19732 0.37297 -0.00021 -0.23068 0.28941 14 1PX -0.06149 0.09871 0.00021 0.17685 0.02742 15 1PY -0.04082 -0.06813 0.00002 0.04605 0.20381 16 1PZ -0.00001 -0.00003 0.01281 -0.00003 0.00000 17 5 C 1S 0.06679 0.33437 0.00017 0.13765 0.38407 18 1PX -0.03216 -0.01606 0.00015 0.14982 -0.05673 19 1PY -0.02940 -0.13000 -0.00007 -0.04886 -0.00718 20 1PZ 0.00000 0.00001 0.00267 -0.00002 0.00002 21 6 C 1S 0.03569 0.31604 0.00039 0.35825 0.15498 22 1PX -0.02234 -0.11103 -0.00004 -0.02775 -0.07836 23 1PY -0.00805 -0.06031 -0.00008 -0.07517 0.11342 24 1PZ 0.00000 0.00002 0.00056 0.00000 0.00001 25 7 H 1S 0.08547 0.02940 -0.02113 -0.09914 -0.13857 26 8 H 1S 0.00704 0.08880 0.00014 0.13348 -0.06550 27 9 H 1S 0.01992 0.09570 0.00006 0.03827 -0.17244 28 10 C 1S 0.24858 0.08742 -0.00025 -0.28032 -0.30513 29 1PX -0.03784 0.09860 -0.00007 -0.07436 -0.07720 30 1PY 0.10563 0.02278 -0.00008 -0.06471 0.02097 31 1PZ -0.00001 0.00000 0.05005 -0.00007 0.00001 32 11 C 1S 0.24863 0.08742 -0.00033 -0.28036 0.30506 33 1PX -0.03785 0.09861 -0.00006 -0.07438 0.07719 34 1PY -0.10564 -0.02277 0.00007 0.06471 0.02097 35 1PZ -0.00004 -0.00001 0.05007 -0.00005 -0.00001 36 12 H 1S 0.01993 0.09571 0.00004 0.03826 0.17244 37 13 H 1S 0.00704 0.08881 0.00014 0.13348 0.06550 38 14 S 1S 0.62022 -0.17516 -0.00005 0.05211 -0.00001 39 1PX -0.05320 0.13035 -0.00040 -0.25449 -0.00001 40 1PY 0.00003 0.00000 -0.00010 -0.00001 0.12057 41 1PZ 0.00003 -0.00003 0.45512 -0.00053 0.00005 42 1D 0 0.04019 -0.02980 -0.00002 0.04991 0.00000 43 1D+1 -0.00004 0.00003 -0.09997 0.00007 -0.00001 44 1D-1 -0.00002 0.00001 0.00000 -0.00002 0.00001 45 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 46 1D-2 0.00000 0.00000 0.00002 0.00000 0.01982 47 15 H 1S 0.08550 0.02940 -0.02118 -0.09916 0.13853 48 16 H 1S 0.08551 0.02940 0.02095 -0.09922 0.13852 49 17 H 1S 0.08549 0.02939 0.02098 -0.09920 -0.13855 50 18 O 1S 0.32664 -0.17546 0.58737 0.24940 0.00006 51 1PX 0.12048 -0.03562 0.13614 0.01070 0.00001 52 1PY 0.00004 -0.00002 0.00002 0.00001 0.02789 53 1PZ -0.20517 0.09353 -0.15670 -0.09949 -0.00001 54 19 O 1S 0.32651 -0.17528 -0.58702 0.25055 -0.00004 55 1PX 0.12029 -0.03550 -0.13604 0.01088 -0.00001 56 1PY -0.00004 0.00002 0.00003 -0.00003 0.02789 57 1PZ 0.20522 -0.09350 -0.15670 0.09980 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72276 1 1 C 1S 0.24122 0.32265 -0.09271 -0.28163 -0.06359 2 1PX -0.06915 0.14487 -0.11907 -0.05314 -0.14103 3 1PY -0.16974 0.12251 -0.19277 0.18926 -0.07431 4 1PZ 0.00001 -0.00002 0.00001 0.00001 0.00002 5 2 C 1S 0.29558 -0.16079 0.30737 0.07739 0.08780 6 1PX 0.13206 0.17526 0.02061 -0.32332 0.06189 7 1PY 0.00997 -0.02236 -0.18920 0.00580 0.02921 8 1PZ -0.00001 -0.00003 -0.00001 0.00005 -0.00001 9 3 C 1S -0.05268 -0.22496 -0.20017 0.24557 -0.06339 10 1PX 0.17182 -0.19152 0.07532 0.09794 0.11078 11 1PY 0.03517 -0.05680 -0.31931 -0.15752 0.09853 12 1PZ 0.00000 0.00001 -0.00003 -0.00001 -0.00003 13 4 C 1S 0.05259 -0.22498 -0.20010 -0.24562 -0.06336 14 1PX -0.17190 -0.19147 0.07530 -0.09790 0.11085 15 1PY 0.03517 0.05679 0.31936 -0.15747 -0.09850 16 1PZ 0.00004 0.00003 0.00000 0.00002 -0.00006 17 5 C 1S -0.29564 -0.16065 0.30736 -0.07729 0.08783 18 1PX -0.13198 0.17534 0.02053 0.32335 0.06181 19 1PY 0.00996 0.02236 0.18921 0.00584 -0.02921 20 1PZ 0.00002 -0.00003 0.00000 -0.00006 -0.00002 21 6 C 1S -0.24107 0.32277 -0.09278 0.28158 -0.06366 22 1PX 0.06921 0.14485 -0.11908 0.05306 -0.14106 23 1PY -0.16979 -0.12241 0.19272 0.18933 0.07426 24 1PZ -0.00001 -0.00002 0.00002 -0.00001 0.00001 25 7 H 1S -0.17969 0.10677 0.13438 -0.11079 -0.13513 26 8 H 1S 0.12172 0.18153 -0.04466 -0.21188 -0.08171 27 9 H 1S 0.12760 -0.05767 0.25066 0.02976 0.02039 28 10 C 1S -0.38423 0.24474 0.16189 -0.17554 -0.14972 29 1PX 0.02043 -0.09929 -0.06436 0.21000 -0.18815 30 1PY 0.02817 0.01699 -0.16503 0.04849 0.22171 31 1PZ 0.00000 0.00001 -0.00001 0.00000 -0.00004 32 11 C 1S 0.38429 0.24462 0.16189 0.17552 -0.14980 33 1PX -0.02046 -0.09927 -0.06433 -0.21003 -0.18812 34 1PY 0.02813 -0.01703 0.16499 0.04844 -0.22172 35 1PZ 0.00001 0.00001 0.00002 0.00003 -0.00010 36 12 H 1S -0.12763 -0.05760 0.25066 -0.02969 0.02040 37 13 H 1S -0.12164 0.18160 -0.04470 0.21184 -0.08177 38 14 S 1S 0.00002 0.12757 0.02472 0.00003 0.39204 39 1PX 0.00005 0.20992 0.00847 0.00002 0.12893 40 1PY 0.20760 -0.00003 0.00000 0.21008 -0.00005 41 1PZ 0.00005 0.00009 0.00001 0.00004 0.00005 42 1D 0 -0.00001 -0.04121 -0.00724 -0.00001 -0.01806 43 1D+1 0.00000 0.00002 0.00001 0.00000 0.00001 44 1D-1 0.00001 0.00001 0.00000 0.00001 0.00001 45 1D+2 -0.00001 -0.02026 -0.01690 0.00000 -0.00974 46 1D-2 0.03248 0.00000 0.00000 0.02235 0.00000 47 15 H 1S 0.17970 0.10670 0.13435 0.11075 -0.13514 48 16 H 1S 0.17970 0.10672 0.13432 0.11078 -0.13516 49 17 H 1S -0.17969 0.10679 0.13436 -0.11081 -0.13512 50 18 O 1S -0.00004 -0.22332 -0.05096 -0.00004 -0.38920 51 1PX 0.00001 0.03444 0.00710 0.00001 0.13488 52 1PY 0.05631 -0.00001 0.00000 0.08296 0.00001 53 1PZ 0.00002 0.03050 -0.00385 0.00000 -0.16284 54 19 O 1S -0.00009 -0.22332 -0.05093 -0.00006 -0.38920 55 1PX 0.00001 0.03445 0.00709 0.00002 0.13473 56 1PY 0.05630 0.00000 0.00000 0.08294 -0.00006 57 1PZ -0.00001 -0.03048 0.00386 0.00003 0.16292 11 12 13 14 15 O O O O O Eigenvalues -- -0.64536 -0.59844 -0.59573 -0.59534 -0.55560 1 1 C 1S 0.02048 0.19511 0.00024 -0.00056 0.05041 2 1PX 0.23822 0.16065 -0.00863 -0.31833 -0.12793 3 1PY -0.24111 -0.10129 -0.00452 -0.15397 0.00243 4 1PZ -0.00004 -0.00014 0.08114 -0.00225 -0.00002 5 2 C 1S 0.07110 -0.18959 0.00057 0.02928 0.02307 6 1PX 0.06023 0.00746 0.00929 0.33073 -0.04597 7 1PY -0.29968 0.21581 0.00198 0.06107 0.37273 8 1PZ -0.00002 -0.00019 0.14009 -0.00399 -0.00008 9 3 C 1S 0.06703 0.18959 -0.00224 -0.09019 0.10916 10 1PX -0.20891 -0.16459 -0.00413 -0.14146 0.15255 11 1PY 0.02672 -0.08520 0.00496 0.17973 -0.01120 12 1PZ 0.00001 -0.00037 0.27409 -0.00767 -0.00020 13 4 C 1S 0.06699 -0.18957 -0.00278 -0.09027 -0.10921 14 1PX -0.20886 0.16469 -0.00366 -0.14138 -0.15266 15 1PY -0.02674 -0.08504 -0.00523 -0.17977 -0.01093 16 1PZ 0.00000 -0.00044 0.27418 -0.00768 0.00018 17 5 C 1S 0.07112 0.18956 0.00111 0.02938 -0.02305 18 1PX 0.06021 -0.00766 0.00929 0.33073 0.04592 19 1PY 0.29969 0.21581 -0.00137 -0.06099 0.37271 20 1PZ -0.00003 -0.00021 0.14013 -0.00401 0.00006 21 6 C 1S 0.02045 -0.19510 -0.00031 -0.00065 -0.05038 22 1PX 0.23819 -0.16050 -0.00910 -0.31843 0.12778 23 1PY 0.24111 -0.10142 0.00424 0.15390 0.00217 24 1PZ -0.00004 -0.00010 0.08116 -0.00225 0.00000 25 7 H 1S -0.14229 -0.04308 -0.22797 -0.00595 -0.08939 26 8 H 1S 0.22354 0.22922 -0.00344 -0.13602 -0.05320 27 9 H 1S 0.22662 -0.24506 -0.00107 -0.02687 -0.25637 28 10 C 1S -0.09135 0.03117 0.00168 0.05939 -0.02785 29 1PX 0.15541 0.31265 -0.00176 -0.07515 -0.16507 30 1PY 0.23941 0.08008 0.00358 0.12266 0.22406 31 1PZ -0.00001 -0.00054 0.45600 -0.01273 -0.00072 32 11 C 1S -0.09140 -0.03117 0.00159 0.05936 0.02788 33 1PX 0.15541 -0.31264 -0.00256 -0.07525 0.16522 34 1PY -0.23931 0.08013 -0.00340 -0.12263 0.22394 35 1PZ -0.00010 -0.00067 0.45640 -0.01276 0.00071 36 12 H 1S 0.22665 0.24505 -0.00037 -0.02677 0.25636 37 13 H 1S 0.22351 -0.22917 -0.00409 -0.13614 0.05302 38 14 S 1S -0.00401 0.00001 -0.00271 -0.09692 0.00002 39 1PX 0.05859 -0.00004 0.00615 0.22263 0.00002 40 1PY -0.00004 0.22144 0.00025 0.00004 -0.34348 41 1PZ -0.00001 -0.00018 0.16700 -0.00460 -0.00008 42 1D 0 0.00334 0.00000 -0.00049 -0.01831 0.00001 43 1D+1 0.00000 -0.00004 0.02437 -0.00067 0.00000 44 1D-1 0.00000 0.00001 0.00002 0.00001 0.00005 45 1D+2 0.02080 0.00000 -0.00054 -0.01944 0.00001 46 1D-2 0.00000 -0.00580 -0.00001 0.00000 -0.00294 47 15 H 1S -0.14223 0.04371 -0.22806 -0.00594 0.08934 48 16 H 1S -0.14226 0.04302 0.22754 -0.01863 0.08999 49 17 H 1S -0.14229 -0.04364 0.22718 -0.01863 -0.09007 50 18 O 1S 0.04994 0.00021 -0.18175 0.22199 0.00002 51 1PX 0.00494 -0.00023 0.17015 -0.00950 -0.00001 52 1PY -0.00003 0.16434 0.00025 -0.00002 -0.28691 53 1PZ 0.03618 0.00009 -0.08121 0.28456 -0.00003 54 19 O 1S 0.04987 -0.00030 0.19386 0.21145 -0.00001 55 1PX 0.00502 0.00023 -0.17032 0.00028 0.00003 56 1PY -0.00002 0.16430 0.00019 0.00010 -0.28705 57 1PZ -0.03616 0.00020 -0.09705 -0.27950 -0.00006 16 17 18 19 20 O O O O O Eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52251 1 1 C 1S 0.00005 -0.02232 -0.01819 0.04701 -0.00021 2 1PX -0.00031 0.05548 0.16786 -0.23344 0.00113 3 1PY 0.00020 -0.36921 -0.01462 0.09806 -0.00040 4 1PZ 0.02324 0.00001 -0.00001 0.00068 0.13633 5 2 C 1S 0.00010 -0.03621 -0.03197 -0.01223 0.00006 6 1PX -0.00013 0.17982 -0.01583 0.17072 -0.00084 7 1PY 0.00060 0.05079 -0.28748 -0.01812 0.00009 8 1PZ 0.07026 0.00003 0.00003 0.00075 0.15910 9 3 C 1S 0.00007 0.06412 0.05016 -0.00468 0.00001 10 1PX 0.00035 0.03016 -0.20999 -0.29189 0.00143 11 1PY -0.00014 0.31991 -0.02266 -0.10464 0.00042 12 1PZ 0.12921 0.00010 0.00007 0.00100 0.19568 13 4 C 1S -0.00012 0.06411 -0.05007 -0.00459 0.00000 14 1PX -0.00032 0.02965 0.20985 -0.29200 0.00142 15 1PY 0.00017 -0.31989 -0.02312 0.10465 -0.00045 16 1PZ -0.12896 -0.00005 -0.00011 0.00101 0.19567 17 5 C 1S -0.00007 -0.03627 0.03188 -0.01223 0.00008 18 1PX -0.00009 0.17987 0.01630 0.17068 -0.00081 19 1PY 0.00062 -0.04998 -0.28763 0.01823 -0.00006 20 1PZ -0.07010 -0.00005 -0.00004 0.00073 0.15910 21 6 C 1S -0.00004 -0.02240 0.01819 0.04700 -0.00023 22 1PX 0.00030 0.05581 -0.16796 -0.23336 0.00110 23 1PY -0.00015 0.36923 -0.01400 -0.09806 0.00039 24 1PZ -0.02312 -0.00001 0.00001 0.00067 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O 6.924221 Mulliken charges: 1 1 C -0.137207 2 C -0.169650 3 C 0.043053 4 C 0.043018 5 C -0.169638 6 C -0.137217 7 H 0.227132 8 H 0.151145 9 H 0.157526 10 C -0.797156 11 C -0.797147 12 H 0.157525 13 H 0.151145 14 S 2.444481 15 H 0.227148 16 H 0.227136 17 H 0.227128 18 O -0.924201 19 O -0.924221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013938 2 C -0.012124 3 C 0.043053 4 C 0.043018 5 C -0.012113 6 C 0.013928 10 C -0.342895 11 C -0.342863 14 S 2.444481 18 O -0.924201 19 O -0.924221 APT charges: 1 1 C -0.187344 2 C -0.190063 3 C 0.135147 4 C 0.135116 5 C -0.190030 6 C -0.187398 7 H 0.271865 8 H 0.190317 9 H 0.187810 10 C -1.152675 11 C -1.152650 12 H 0.187809 13 H 0.190318 14 S 3.461547 15 H 0.271871 16 H 0.271851 17 H 0.271851 18 O -1.257656 19 O -1.257603 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002974 2 C -0.002253 3 C 0.135147 4 C 0.135116 5 C -0.002220 6 C 0.002920 10 C -0.608960 11 C -0.608928 14 S 3.461547 18 O -1.257656 19 O -1.257603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5828 Y= -0.0005 Z= 0.0024 Tot= 5.5828 N-N= 3.409541555359D+02 E-N=-6.097503316142D+02 KE=-3.445634196947D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177936 -1.008004 2 O -1.119349 -1.081504 3 O -1.044685 -0.846539 4 O -1.031761 -0.985979 5 O -0.998162 -1.003174 6 O -0.914643 -0.917609 7 O -0.892809 -0.861526 8 O -0.793115 -0.778431 9 O -0.760585 -0.732014 10 O -0.722765 -0.650954 11 O -0.645356 -0.624187 12 O -0.598442 -0.585364 13 O -0.595733 -0.562532 14 O -0.595342 -0.506955 15 O -0.555595 -0.499053 16 O -0.548543 -0.543554 17 O -0.539021 -0.473656 18 O -0.534139 -0.487111 19 O -0.523542 -0.436737 20 O -0.522514 -0.393917 21 O -0.480347 -0.458382 22 O -0.476085 -0.442095 23 O -0.459290 -0.434140 24 O -0.433019 -0.302704 25 O -0.428151 -0.264088 26 O -0.421117 -0.258109 27 O -0.406538 -0.303772 28 O -0.372866 -0.395687 29 O -0.361016 -0.390395 30 V -0.007555 -0.287263 31 V -0.007474 -0.285219 32 V 0.024106 -0.191580 33 V 0.076912 -0.243510 34 V 0.096679 -0.192250 35 V 0.107095 -0.157916 36 V 0.122462 -0.172029 37 V 0.133574 -0.124001 38 V 0.138760 -0.114756 39 V 0.145593 -0.223725 40 V 0.159392 -0.193455 41 V 0.162817 -0.175692 42 V 0.164756 -0.183425 43 V 0.169605 -0.270394 44 V 0.172264 -0.200691 45 V 0.177250 -0.212058 46 V 0.187926 -0.248184 47 V 0.197846 -0.259583 48 V 0.204108 -0.266040 49 V 0.206689 -0.257920 50 V 0.209457 -0.234427 51 V 0.211512 -0.228981 52 V 0.214944 -0.200660 53 V 0.322238 -0.117596 54 V 0.327326 -0.116751 55 V 0.329622 -0.111701 56 V 0.345371 -0.076468 57 V 0.362066 -0.039392 Total kinetic energy from orbitals=-3.445634196947D+01 Exact polarizability: 112.847 -0.001 89.453 -0.011 -0.002 42.430 Approx polarizability: 83.514 -0.001 79.042 -0.011 -0.002 32.954 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 --- -2.7874 -1.1309 -0.1669 -0.0094 0.3813 0.9285 Low frequencies --- 51.5483 127.8665 230.4131 Diagonal vibrational polarizability: 47.8201405 41.0222640 108.8890024 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 -- 51.5482 127.8665 230.4131 Red. masses -- 5.0469 3.8461 3.5028 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7766 0.0000 12.2144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 15 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 16 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 17 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 18 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4095 298.7486 299.2868 Red. masses -- 3.2577 10.8246 5.8773 Frc consts -- 0.1332 0.5692 0.3102 IR Inten -- 0.0000 13.1244 20.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.06 -0.16 0.00 2 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 3 6 0.00 0.00 0.03 0.17 0.00 0.00 -0.02 0.25 0.00 4 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 5 6 0.00 0.00 0.02 0.20 -0.03 0.00 0.17 0.04 0.00 6 6 0.00 0.00 0.04 0.23 0.00 0.00 0.07 -0.16 0.00 7 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 8 1 0.00 0.00 -0.09 0.23 -0.01 0.00 -0.14 -0.28 0.00 9 1 0.00 0.00 -0.03 0.22 0.03 0.00 -0.37 0.04 0.00 10 6 0.00 0.00 0.18 0.08 0.11 0.00 0.05 0.16 0.00 11 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.15 0.00 12 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.38 0.04 0.00 13 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 14 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 15 1 0.03 -0.24 -0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 16 1 -0.03 0.24 -0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 17 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 18 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 19 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.9480 404.0073 450.0226 Red. masses -- 2.6820 2.5575 6.7347 Frc consts -- 0.1669 0.2459 0.8036 IR Inten -- 7.9691 14.2663 151.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 7 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 14 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 15 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 16 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 17 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9718 495.8817 535.1938 Red. masses -- 2.3522 12.6011 6.0898 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0001 151.6206 0.4663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 7 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 8 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 11 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 14 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 15 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 16 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 17 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9508 637.9659 796.5418 Red. masses -- 6.5186 2.5557 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 22.9928 0.0000 43.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 8 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 11 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 13 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 14 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 17 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 18 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9666 824.6003 850.1217 Red. masses -- 4.5344 5.8576 6.3761 Frc consts -- 1.7011 2.3467 2.7150 IR Inten -- 38.4104 11.9723 198.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 2 6 -0.03 0.06 0.00 0.05 0.24 0.00 0.05 -0.02 0.00 3 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 5 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 6 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 7 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 8 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 9 1 -0.04 0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 11 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 12 1 -0.04 -0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 14 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 15 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 16 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 17 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 18 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6303 885.0770 900.2091 Red. masses -- 1.4865 2.9393 1.8409 Frc consts -- 0.6700 1.3566 0.8789 IR Inten -- 0.0001 11.8206 61.7426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 7 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 8 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 11 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 14 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 16 1 -0.06 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 17 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2282 956.4741 983.6253 Red. masses -- 1.4438 1.4839 1.6451 Frc consts -- 0.7094 0.7998 0.9378 IR Inten -- 0.0001 1.9735 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 14 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 16 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 17 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 18 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4775 1036.0550 1052.3941 Red. masses -- 15.5981 1.2136 1.1908 Frc consts -- 9.7210 0.7675 0.7770 IR Inten -- 438.2556 93.1767 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 3 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 4 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 5 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 6 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.12 -0.07 0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 8 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 9 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 10 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 11 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 12 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 1 -0.12 0.07 0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 16 1 -0.11 0.07 -0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 17 1 -0.11 -0.07 -0.05 0.48 0.00 0.05 0.49 -0.02 0.04 18 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.2310 1136.9264 1146.4541 Red. masses -- 3.4479 1.4862 1.5242 Frc consts -- 2.3530 1.1318 1.1803 IR Inten -- 76.9650 16.5140 7.7188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 2 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 3 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 4 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 5 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 6 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 7 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 8 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 9 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 11 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 12 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 14 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 16 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 17 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 18 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7172 1204.2190 1209.1087 Red. masses -- 6.3954 1.1303 1.1623 Frc consts -- 5.2976 0.9657 1.0011 IR Inten -- 627.7834 130.9555 29.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 0.33 -0.26 0.09 0.18 -0.35 0.26 0.19 -0.34 0.26 8 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 10 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 11 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 12 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.12 0.01 0.00 13 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 14 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 16 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 17 1 -0.33 0.26 0.09 0.18 -0.35 -0.26 0.19 -0.34 -0.26 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2329 1232.4197 1246.4858 Red. masses -- 1.1974 1.2288 1.3707 Frc consts -- 1.0488 1.0996 1.2548 IR Inten -- 55.6574 119.7672 291.7522 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 0.05 0.00 0.06 0.02 0.00 2 6 -0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 0.00 3 6 -0.07 -0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.00 4 6 0.07 -0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 5 6 0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 0.00 6 6 -0.02 -0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 0.00 7 1 0.40 0.14 -0.18 -0.14 -0.16 0.16 0.39 0.09 -0.15 8 1 0.15 0.22 0.00 0.25 0.44 0.00 0.21 0.26 0.00 9 1 0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 10 6 -0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 11 6 0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 12 1 -0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 13 1 -0.15 0.22 0.00 0.25 -0.44 0.00 0.21 -0.27 0.00 14 16 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 15 1 -0.39 0.14 0.18 -0.14 0.16 0.16 0.39 -0.09 -0.15 16 1 -0.39 0.14 -0.18 -0.14 0.16 -0.16 0.39 -0.09 0.15 17 1 0.40 0.14 0.18 -0.14 -0.16 -0.16 0.39 0.09 0.15 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0938 1288.6372 1374.3198 Red. masses -- 1.9385 1.5779 3.9677 Frc consts -- 1.8020 1.5438 4.4153 IR Inten -- 51.9071 0.2396 58.2121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 2 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 3 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 4 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 5 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 6 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 7 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 8 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 11 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 14 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 16 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 17 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1498.4173 1519.2296 1641.9936 Red. masses -- 5.1525 5.5943 10.3492 Frc consts -- 6.8161 7.6075 16.4400 IR Inten -- 6.2139 78.4081 0.7369 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 0.00 2 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.08 -0.21 0.00 3 6 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 0.00 4 6 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 0.00 5 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 0.00 6 6 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 0.00 7 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 -0.09 0.02 0.02 8 1 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 0.00 9 1 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 0.00 10 6 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 0.00 11 6 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 0.00 12 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 0.00 13 1 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.05 0.03 0.01 -0.13 0.02 0.02 -0.09 -0.02 0.02 16 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 -0.09 -0.02 -0.02 17 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 -0.09 0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1659.9810 2657.7862 2659.0906 Red. masses -- 11.3503 1.0841 1.0853 Frc consts -- 18.4274 4.5117 4.5215 IR Inten -- 2.6583 0.1098 326.1551 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.02 0.03 0.07 0.33 0.38 0.07 0.31 0.37 8 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 11 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 12 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.02 -0.03 -0.07 0.31 -0.37 0.07 -0.33 0.38 16 1 -0.03 -0.02 0.03 0.07 -0.31 -0.37 -0.07 0.33 0.38 17 1 0.03 -0.02 -0.03 -0.07 -0.33 0.38 -0.07 -0.31 0.37 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0535 2745.4149 2747.2006 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6440 4.6768 4.7538 IR Inten -- 266.7091 24.2526 4.2419 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 0.04 -0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 7 1 -0.06 -0.29 -0.38 0.06 0.29 0.38 -0.01 -0.05 -0.07 8 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 10 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 11 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 16 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 17 1 -0.06 -0.29 0.38 0.06 0.29 -0.38 -0.01 -0.05 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8400 2758.3174 2767.5615 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8065 4.8661 IR Inten -- 88.7717 330.9503 81.4903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 2 6 0.00 -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 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 7 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 8 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.45 0.26 0.00 0.25 0.14 0.00 -0.41 -0.24 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 16 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 17 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.027602670.364033007.96243 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00002 Z 0.00001 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03244 0.02879 Rotational constants (GHZ): 2.52755 0.67584 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46744 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.17 183.97 331.51 378.99 429.83 (Kelvin) 430.61 467.53 581.28 647.48 654.60 713.46 770.02 844.49 917.89 1146.04 1148.09 1186.41 1223.13 1258.40 1273.43 1295.20 1313.93 1376.15 1415.22 1479.75 1490.65 1514.16 1548.45 1635.78 1649.49 1705.98 1732.60 1739.64 1754.20 1773.17 1793.41 1807.24 1854.06 1977.34 2155.89 2185.83 2362.46 2388.34 3823.96 3825.83 3942.32 3950.03 3952.60 3962.16 3968.60 3981.90 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.337 Vibration 1 0.596 1.977 4.757 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176859D-46 -46.752372 -107.651314 Total V=0 0.786367D+16 15.895625 36.601030 Vib (Bot) 0.240984D-60 -60.618011 -139.578129 Vib (Bot) 1 0.400967D+01 0.603109 1.388709 Vib (Bot) 2 0.159521D+01 0.202817 0.467004 Vib (Bot) 3 0.854651D+00 -0.068211 -0.157062 Vib (Bot) 4 0.736133D+00 -0.133044 -0.306345 Vib (Bot) 5 0.637026D+00 -0.195843 -0.450945 Vib (Bot) 6 0.635688D+00 -0.196756 -0.453047 Vib (Bot) 7 0.576780D+00 -0.238990 -0.550294 Vib (Bot) 8 0.439873D+00 -0.356672 -0.821269 Vib (Bot) 9 0.381057D+00 -0.419010 -0.964807 Vib (Bot) 10 0.375394D+00 -0.425513 -0.979780 Vib (Bot) 11 0.332646D+00 -0.478018 -1.100677 Vib (Bot) 12 0.297377D+00 -0.526693 -1.212756 Vib (Bot) 13 0.257807D+00 -0.588705 -1.355544 Vib (V=0) 0.107148D+03 2.029986 4.674215 Vib (V=0) 1 0.454073D+01 0.657125 1.513087 Vib (V=0) 2 0.217173D+01 0.336806 0.775525 Vib (V=0) 3 0.149017D+01 0.173235 0.398887 Vib (V=0) 4 0.138988D+01 0.142978 0.329219 Vib (V=0) 5 0.130982D+01 0.117210 0.269887 Vib (V=0) 6 0.130876D+01 0.116861 0.269083 Vib (V=0) 7 0.126333D+01 0.101517 0.233752 Vib (V=0) 8 0.116595D+01 0.066680 0.153536 Vib (V=0) 9 0.112865D+01 0.052560 0.121025 Vib (V=0) 10 0.112524D+01 0.051244 0.117993 Vib (V=0) 11 0.110054D+01 0.041607 0.095805 Vib (V=0) 12 0.108175D+01 0.034127 0.078580 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857285D+06 5.933125 13.661526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000708 -0.000018060 0.000002066 2 6 0.000020707 -0.000012748 0.000015057 3 6 -0.000016478 0.000018667 -0.000015415 4 6 -0.000001769 0.000011186 -0.000009541 5 6 0.000004179 0.000001478 0.000012269 6 6 -0.000017173 0.000015254 -0.000006532 7 1 0.000000045 -0.000023759 -0.000005937 8 1 0.000001356 -0.000000415 0.000000202 9 1 0.000001580 -0.000000897 -0.000002747 10 6 0.000018556 0.000035306 0.000006490 11 6 -0.000008169 -0.000039187 -0.000006056 12 1 -0.000002371 -0.000007049 -0.000000855 13 1 0.000002178 -0.000001227 -0.000001065 14 16 0.000030531 0.000019927 -0.000037475 15 1 -0.000008573 0.000005103 0.000010505 16 1 -0.000001354 -0.000002984 -0.000002681 17 1 -0.000010168 -0.000016230 0.000008612 18 8 -0.000000909 0.000007421 0.000028887 19 8 -0.000012876 0.000008217 0.000004216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039187 RMS 0.000014178 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038760 RMS 0.000007007 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03165 0.03191 0.05143 Eigenvalues --- 0.05982 0.06201 0.06599 0.07698 0.07738 Eigenvalues --- 0.08942 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16737 0.21594 0.22427 0.24284 0.25032 Eigenvalues --- 0.25133 0.26294 0.26405 0.27467 0.28071 Eigenvalues --- 0.28309 0.28532 0.36961 0.39098 0.46346 Eigenvalues --- 0.46740 0.51637 0.52346 0.53740 0.54465 Eigenvalues --- 0.68758 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029063 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65000 0.00001 0.00000 0.00004 0.00004 2.65004 R2 2.63773 -0.00002 0.00000 -0.00006 -0.00006 2.63767 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63286 -0.00002 0.00000 -0.00006 -0.00006 2.63280 R5 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R6 2.68185 0.00000 0.00000 0.00002 0.00002 2.68187 R7 2.81670 0.00000 0.00000 0.00004 0.00004 2.81674 R8 2.63281 0.00001 0.00000 -0.00001 -0.00001 2.63280 R9 2.81673 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.64999 0.00001 0.00000 0.00004 0.00004 2.65004 R11 2.05681 0.00001 0.00000 0.00002 0.00002 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09750 -0.00001 0.00000 -0.00003 -0.00003 2.09747 R14 3.36278 -0.00001 0.00000 0.00000 0.00000 3.36278 R15 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R16 3.36262 0.00004 0.00000 0.00017 0.00017 3.36278 R17 2.09754 -0.00001 0.00000 -0.00007 -0.00007 2.09747 R18 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 R19 2.73333 0.00003 0.00000 0.00005 0.00005 2.73338 R20 2.73342 -0.00001 0.00000 -0.00004 -0.00004 2.73338 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08636 0.00000 0.00000 -0.00002 -0.00002 2.08634 A3 2.09426 0.00000 0.00000 0.00002 0.00002 2.09428 A4 2.08388 0.00001 0.00000 0.00004 0.00004 2.08393 A5 2.09771 0.00000 0.00000 -0.00004 -0.00004 2.09768 A6 2.10159 -0.00001 0.00000 -0.00001 -0.00001 2.10158 A7 2.09674 -0.00001 0.00000 -0.00004 -0.00004 2.09669 A8 2.17192 0.00001 0.00000 0.00004 0.00004 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 A11 2.01450 0.00000 0.00000 0.00002 0.00002 2.01453 A12 2.17201 0.00000 0.00000 -0.00004 -0.00004 2.17197 A13 2.08392 0.00000 0.00000 0.00001 0.00001 2.08393 A14 2.10154 0.00000 0.00000 0.00004 0.00004 2.10158 A15 2.09773 0.00000 0.00000 -0.00005 -0.00005 2.09768 A16 2.10260 -0.00001 0.00000 -0.00003 -0.00003 2.10257 A17 2.09422 0.00000 0.00000 0.00005 0.00005 2.09428 A18 2.08636 0.00000 0.00000 -0.00003 -0.00003 2.08634 A19 1.94746 -0.00001 0.00000 -0.00014 -0.00014 1.94732 A20 1.83706 0.00001 0.00000 0.00002 0.00002 1.83707 A21 1.94748 -0.00001 0.00000 -0.00017 -0.00017 1.94732 A22 1.95951 -0.00001 0.00000 -0.00012 -0.00012 1.95940 A23 1.81635 0.00001 0.00000 0.00039 0.00039 1.81673 A24 1.95939 0.00000 0.00000 0.00001 0.00001 1.95940 A25 1.83710 0.00000 0.00000 -0.00003 -0.00003 1.83707 A26 1.94731 0.00000 0.00000 0.00000 0.00000 1.94732 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.95935 0.00001 0.00000 0.00005 0.00005 1.95940 A29 1.95940 0.00000 0.00000 -0.00001 -0.00001 1.95940 A30 1.81675 0.00000 0.00000 -0.00002 -0.00002 1.81673 A31 1.72159 -0.00001 0.00000 -0.00001 -0.00001 1.72158 A32 1.90868 0.00000 0.00000 -0.00001 -0.00001 1.90867 A33 1.90875 -0.00001 0.00000 -0.00008 -0.00008 1.90867 A34 1.90874 0.00000 0.00000 -0.00006 -0.00006 1.90867 A35 1.90860 0.00001 0.00000 0.00007 0.00007 1.90867 A36 2.07455 0.00000 0.00000 0.00008 0.00008 2.07463 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14143 0.00000 0.00000 0.00017 0.00017 3.14159 D11 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D12 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D13 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D14 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D15 -3.14135 0.00000 0.00000 -0.00025 -0.00025 -3.14159 D16 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D17 -1.01145 -0.00001 0.00000 -0.00056 -0.00056 -1.01201 D18 -3.14125 0.00000 0.00000 -0.00034 -0.00034 -3.14159 D19 1.01228 0.00000 0.00000 -0.00027 -0.00027 1.01201 D20 2.12999 0.00000 0.00000 -0.00040 -0.00040 2.12959 D21 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D22 -2.12948 0.00000 0.00000 -0.00011 -0.00011 -2.12959 D23 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D24 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D25 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D26 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D27 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D28 -2.12992 0.00000 0.00000 0.00034 0.00034 -2.12959 D29 2.12923 0.00000 0.00000 0.00035 0.00035 2.12959 D30 3.14109 0.00000 0.00000 0.00050 0.00050 3.14159 D31 1.01155 0.00000 0.00000 0.00045 0.00045 1.01201 D32 -1.01248 0.00000 0.00000 0.00047 0.00047 -1.01201 D33 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D34 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D38 -1.99233 0.00000 0.00000 0.00044 0.00044 -1.99189 D39 1.99149 0.00000 0.00000 0.00041 0.00041 1.99189 D40 -2.12234 0.00000 0.00000 0.00059 0.00059 -2.12175 D41 2.16887 0.00001 0.00000 0.00067 0.00067 2.16954 D42 -0.13049 0.00001 0.00000 0.00064 0.00064 -0.12985 D43 2.12158 -0.00001 0.00000 0.00017 0.00017 2.12175 D44 0.12960 -0.00001 0.00000 0.00025 0.00025 0.12985 D45 -2.16976 0.00000 0.00000 0.00022 0.00022 -2.16954 D46 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D47 1.99236 -0.00001 0.00000 -0.00046 -0.00046 1.99189 D48 -1.99154 0.00001 0.00000 -0.00036 -0.00036 -1.99189 D49 2.12216 0.00000 0.00000 -0.00041 -0.00041 2.12175 D50 -2.16910 -0.00001 0.00000 -0.00045 -0.00045 -2.16954 D51 0.13019 0.00001 0.00000 -0.00034 -0.00034 0.12985 D52 -2.12134 0.00000 0.00000 -0.00040 -0.00040 -2.12175 D53 -0.12941 0.00000 0.00000 -0.00044 -0.00044 -0.12985 D54 2.16988 0.00001 0.00000 -0.00034 -0.00034 2.16954 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001110 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.425259D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,14) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,14) 1.7794 -DE/DX = 0.0 ! ! R17 R(11,15) 1.11 -DE/DX = 0.0 ! ! R18 R(11,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(14,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5398 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.992 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3975 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1901 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1341 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4421 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1305 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4224 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3996 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4095 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1909 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.47 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5398 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5814 -DE/DX = 0.0 ! ! A20 A(3,10,14) 105.2557 -DE/DX = 0.0 ! ! A21 A(3,10,17) 111.5827 -DE/DX = 0.0 ! ! A22 A(7,10,14) 112.2719 -DE/DX = 0.0 ! ! A23 A(7,10,17) 104.069 -DE/DX = 0.0 ! ! A24 A(14,10,17) 112.2646 -DE/DX = 0.0 ! ! A25 A(4,11,14) 105.2582 -DE/DX = 0.0 ! ! A26 A(4,11,15) 111.5729 -DE/DX = 0.0 ! ! A27 A(4,11,16) 111.5732 -DE/DX = 0.0 ! ! A28 A(14,11,15) 112.2623 -DE/DX = 0.0 ! ! A29 A(14,11,16) 112.2656 -DE/DX = 0.0 ! ! A30 A(15,11,16) 104.0922 -DE/DX = 0.0 ! ! A31 A(10,14,11) 98.6399 -DE/DX = 0.0 ! ! A32 A(10,14,18) 109.3595 -DE/DX = 0.0 ! ! A33 A(10,14,19) 109.3633 -DE/DX = 0.0 ! ! A34 A(11,14,18) 109.3625 -DE/DX = 0.0 ! ! A35 A(11,14,19) 109.3547 -DE/DX = 0.0 ! ! A36 A(18,14,19) 118.863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9989 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0023 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0008 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0001 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9904 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9959 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0137 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.999 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9858 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0078 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9516 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -179.9803 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 57.9992 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0393 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 0.0105 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -122.01 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0076 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -180.0034 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0006 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0036 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.0219 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -122.0356 -DE/DX = 0.0 ! ! D29 D(3,4,11,16) 121.996 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 179.9714 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 57.9577 -DE/DX = 0.0 ! ! D32 D(5,4,11,16) -58.0107 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0046 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 180.0054 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.9996 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0012 -DE/DX = 0.0 ! ! D37 D(3,10,14,11) -0.0206 -DE/DX = 0.0 ! ! D38 D(3,10,14,18) -114.1523 -DE/DX = 0.0 ! ! D39 D(3,10,14,19) 114.1038 -DE/DX = 0.0 ! ! D40 D(7,10,14,11) -121.601 -DE/DX = 0.0 ! ! D41 D(7,10,14,18) 124.2673 -DE/DX = 0.0 ! ! D42 D(7,10,14,19) -7.4767 -DE/DX = 0.0 ! ! D43 D(17,10,14,11) 121.5573 -DE/DX = 0.0 ! ! D44 D(17,10,14,18) 7.4256 -DE/DX = 0.0 ! ! D45 D(17,10,14,19) -124.3184 -DE/DX = 0.0 ! ! D46 D(4,11,14,10) 0.0244 -DE/DX = 0.0 ! ! D47 D(4,11,14,18) 114.1537 -DE/DX = 0.0 ! ! D48 D(4,11,14,19) -114.1066 -DE/DX = 0.0 ! ! D49 D(15,11,14,10) 121.5906 -DE/DX = 0.0 ! ! D50 D(15,11,14,18) -124.2801 -DE/DX = 0.0 ! ! D51 D(15,11,14,19) 7.4596 -DE/DX = 0.0 ! ! D52 D(16,11,14,10) -121.544 -DE/DX = 0.0 ! ! D53 D(16,11,14,18) -7.4147 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:47:24 2017.