Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2256. 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 03-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__T ransition Structures\Ex3\ex3extexoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------- ex3extexoTS ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45865 -1.4049 -0.52742 C -1.37591 -0.19022 -0.40889 C -0.85269 0.8218 0.54264 C 0.45826 0.40252 1.16343 C 0.35027 -0.98462 1.70475 C -0.13787 -1.91038 0.86374 H -0.81906 -2.18201 -1.23091 H 0.8467 1.13872 1.8895 H 0.65813 -1.16909 2.72656 H -0.28996 -2.95496 1.08938 C -1.44462 1.98435 0.82722 H -2.37282 2.30557 0.37647 C -2.50904 -0.0883 -1.1041 H -2.85459 -0.84218 -1.79756 H -3.17191 0.76457 -1.04053 H -1.0388 2.70854 1.51784 S 1.9782 0.27465 -0.65465 O 1.90792 1.53238 -1.38471 O 1.37642 -0.86452 -1.49832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5145 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1085 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.1453 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4844 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3333 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5099 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4929 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1046 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.3732 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3426 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.083 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.081 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.456 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.54 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.7529 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.3117 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.4049 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.699 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 108.5789 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 99.6422 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3604 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 122.0692 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 125.57 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3514 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 125.0274 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 122.6182 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.1379 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 112.987 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 104.8364 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 113.9776 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 105.9044 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 108.3165 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 116.0936 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 118.6718 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 125.2336 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9772 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 119.0221 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 125.9825 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 123.4111 calculate D2E/DX2 analytically ! ! A26 A(3,11,16) 123.6146 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 112.9667 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 123.5616 calculate D2E/DX2 analytically ! ! A29 A(2,13,15) 123.3846 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 113.0499 calculate D2E/DX2 analytically ! ! A31 A(4,17,18) 107.8591 calculate D2E/DX2 analytically ! ! A32 A(4,17,19) 102.0804 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 110.2087 calculate D2E/DX2 analytically ! ! A34 A(1,19,17) 105.8222 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.3969 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -129.8133 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9902 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) -0.2005 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -68.6349 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,13) 111.1549 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -53.1698 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 128.2903 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 177.4315 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -1.1084 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 66.9998 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -111.5401 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 56.9828 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -62.1547 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) 177.5639 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0938 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 179.2857 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) -179.8748 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,11) -0.4953 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -0.4308 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) -179.6661 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,14) 179.3302 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) 0.0948 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -50.059 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) -178.7948 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 63.4616 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,5) 130.5443 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,8) 1.8085 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,17) -115.9351 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,12) -0.5283 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,16) -179.4513 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) 178.7903 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,16) -0.1327 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 50.7767 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) -128.8609 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) 178.9708 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,9) -0.6668 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) -62.0581 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,9) 118.3043 calculate D2E/DX2 analytically ! ! D40 D(3,4,17,18) 51.9983 calculate D2E/DX2 analytically ! ! D41 D(3,4,17,19) -64.1124 calculate D2E/DX2 analytically ! ! D42 D(5,4,17,18) 168.4734 calculate D2E/DX2 analytically ! ! D43 D(5,4,17,19) 52.3627 calculate D2E/DX2 analytically ! ! D44 D(8,4,17,18) -68.8816 calculate D2E/DX2 analytically ! ! D45 D(8,4,17,19) 175.0077 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 2.0512 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -179.5267 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,1) -178.3381 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,10) 0.0841 calculate D2E/DX2 analytically ! ! D50 D(4,17,19,1) 4.3747 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,1) -110.0173 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458649 -1.404902 -0.527415 2 6 0 -1.375906 -0.190218 -0.408892 3 6 0 -0.852691 0.821796 0.542636 4 6 0 0.458260 0.402524 1.163432 5 6 0 0.350270 -0.984624 1.704745 6 6 0 -0.137868 -1.910378 0.863738 7 1 0 -0.819061 -2.182005 -1.230911 8 1 0 0.846698 1.138721 1.889499 9 1 0 0.658130 -1.169091 2.726563 10 1 0 -0.289958 -2.954958 1.089381 11 6 0 -1.444622 1.984350 0.827222 12 1 0 -2.372821 2.305566 0.376467 13 6 0 -2.509036 -0.088299 -1.104099 14 1 0 -2.854587 -0.842178 -1.797557 15 1 0 -3.171908 0.764573 -1.040533 16 1 0 -1.038802 2.708540 1.517839 17 16 0 1.978198 0.274646 -0.654647 18 8 0 1.907917 1.532380 -1.384708 19 8 0 1.376423 -0.864515 -1.498316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526717 0.000000 3 C 2.501692 1.484362 0.000000 4 C 2.639408 2.487511 1.509890 0.000000 5 C 2.411125 2.842222 2.461862 1.492937 0.000000 6 C 1.514501 2.472099 2.842332 2.407218 1.342606 7 H 1.108464 2.225535 3.488470 3.747562 3.379221 8 H 3.743718 3.462463 2.191439 1.104556 2.188417 9 H 3.448358 3.863492 3.318998 2.225601 1.083013 10 H 2.246143 3.326844 3.857392 3.440639 2.161199 11 C 3.780769 2.502288 1.335254 2.497233 3.578616 12 H 4.271842 2.799923 2.130723 3.500843 4.472683 13 C 2.504016 1.333298 2.506689 3.766623 4.107144 14 H 2.769556 2.130713 3.500414 4.614292 4.749476 15 H 3.511650 2.129840 2.808641 4.262237 4.796038 16 H 4.630340 3.496960 2.132009 2.772095 3.950179 17 S 2.962312 3.395071 3.121985 2.373178 3.130917 18 O 3.868231 3.834456 3.441009 3.141830 4.278586 19 O 2.145264 3.035925 3.460937 3.087607 3.365564 6 7 8 9 10 6 C 0.000000 7 H 2.219315 0.000000 8 H 3.364307 4.851694 0.000000 9 H 2.157136 4.343925 2.462160 0.000000 10 H 1.079441 2.502231 4.323238 2.601645 0.000000 11 C 4.108266 4.688897 2.663394 4.239487 5.079246 12 H 4.796523 5.013594 3.743808 5.175216 5.702603 13 C 3.579775 2.693641 4.661347 5.086553 4.237145 14 H 3.950203 2.501917 5.587294 5.737048 4.401769 15 H 4.470683 3.775507 4.987411 5.709576 5.164986 16 H 4.751203 5.614387 2.481446 4.401888 5.728835 17 S 3.399641 3.767210 2.915406 3.906346 4.314685 18 O 4.592748 4.610501 3.464330 5.075674 5.575659 19 O 2.994363 2.574381 3.971254 4.296314 3.720612 11 12 13 14 15 11 C 0.000000 12 H 1.080700 0.000000 13 C 3.026360 2.818017 0.000000 14 H 4.106912 3.855745 1.081029 0.000000 15 H 2.821326 2.240779 1.082049 1.804280 0.000000 16 H 1.079858 1.801312 4.105905 5.186186 3.856736 17 S 4.103013 4.911130 4.524268 5.090123 5.187729 18 O 4.041835 4.693002 4.713260 5.337641 5.149039 19 O 4.634917 5.255574 3.981798 4.241638 4.852918 16 17 18 19 16 H 0.000000 17 S 4.443627 0.000000 18 O 4.300149 1.455961 0.000000 19 O 5.262816 1.540000 2.457743 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543544 1.319673 -0.709084 2 6 0 1.401457 0.056958 -0.689036 3 6 0 1.107240 -0.807116 0.481496 4 6 0 0.032650 -0.225777 1.368666 5 6 0 0.346592 1.197766 1.690889 6 6 0 0.632806 1.990521 0.645799 7 1 0 0.736996 1.989188 -1.571069 8 1 0 -0.179789 -0.850222 2.254658 9 1 0 0.333990 1.510837 2.727588 10 1 0 0.888320 3.038099 0.695657 11 6 0 1.699303 -1.975794 0.739479 12 1 0 2.456003 -2.412721 0.103544 13 6 0 2.299688 -0.203765 -1.639240 14 1 0 2.480467 0.444912 -2.484912 15 1 0 2.914887 -1.093859 -1.648916 16 1 0 1.461160 -2.590688 1.594631 17 16 0 -1.912861 -0.171381 0.010726 18 8 0 -2.100099 -1.499989 -0.554576 19 8 0 -1.508142 0.823958 -1.092499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3117161 0.9019577 0.8232469 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.027149655063 2.493819884300 -1.339975129390 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 2.648369479570 0.107634181305 -1.302089482690 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 2.092379439223 -1.525227339643 0.909895850477 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 0.061699087643 -0.426655913833 2.586404673470 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 0.654964255236 2.263450126508 3.195316618768 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 1.195830099365 3.761539721536 1.220382577530 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 1.392719710139 3.759021362229 -2.968890221674 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 -0.339752779788 -1.606686618591 4.260686015559 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 0.631148738760 2.855067783229 5.154394766003 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 H10 Shell 10 S 6 bf 28 - 28 1.678680810694 5.741175937318 1.314601641093 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 C11 Shell 11 SP 6 bf 29 - 32 3.211217642480 -3.733709090098 1.397412786004 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 33 - 33 4.641173012688 -4.559382807921 0.195670618633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 34 - 37 4.345780280407 -0.385060965332 -3.097715389743 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 38 - 38 4.687402809449 0.840761548896 -4.695802331599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.508338284489 -2.067094410689 -3.115998972373 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 2.761191533348 -4.895691722445 3.013415919895 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.614783520862 -0.323863005339 0.020268313857 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 O18 Shell 18 SP 6 bf 50 - 53 -3.968612097821 -2.834568062479 -1.047997540398 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 -2.849976079669 1.557054735597 -2.064523145078 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 340.2137584457 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) = 0.856555899819E-01 A.U. after 23 cycles NFock= 22 Conv=0.34D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.99D-04 Max=6.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.29D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.80D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14844 -1.09409 -1.02334 -1.01257 -0.98182 Alpha occ. eigenvalues -- -0.88159 -0.85108 -0.76861 -0.74419 -0.71070 Alpha occ. eigenvalues -- -0.63552 -0.61309 -0.59989 -0.55898 -0.54841 Alpha occ. eigenvalues -- -0.54098 -0.52037 -0.50591 -0.50026 -0.49505 Alpha occ. eigenvalues -- -0.46612 -0.45247 -0.44106 -0.42958 -0.40894 Alpha occ. eigenvalues -- -0.40461 -0.37800 -0.36113 -0.30035 Alpha virt. eigenvalues -- -0.05911 -0.02041 0.00997 0.03170 0.04699 Alpha virt. eigenvalues -- 0.05982 0.06981 0.11468 0.12380 0.13697 Alpha virt. eigenvalues -- 0.14725 0.15901 0.17514 0.18793 0.19401 Alpha virt. eigenvalues -- 0.19999 0.20293 0.20802 0.21219 0.21239 Alpha virt. eigenvalues -- 0.22350 0.22764 0.22917 0.23913 0.24185 Alpha virt. eigenvalues -- 0.24685 0.25425 0.28771 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14844 -1.09409 -1.02334 -1.01257 -0.98182 1 1 C 1S 0.05027 0.34231 0.03064 0.04205 -0.30514 2 1PX -0.00617 0.06893 -0.06065 -0.02563 -0.07861 3 1PY -0.01857 -0.05487 0.04217 0.08509 -0.00211 4 1PZ 0.01659 0.09634 0.05142 0.11041 0.01820 5 2 C 1S 0.05211 0.41119 -0.21170 -0.29103 -0.22294 6 1PX -0.01607 -0.02628 -0.06774 -0.09821 -0.04994 7 1PY 0.00176 0.02010 0.06119 0.08623 -0.14573 8 1PZ 0.01262 0.05054 0.03678 0.08614 0.18221 9 3 C 1S 0.05810 0.35655 -0.17057 -0.16659 0.41448 10 1PX -0.01726 -0.00473 -0.05537 -0.08555 0.00800 11 1PY 0.01429 0.07573 0.04460 0.06776 -0.15393 12 1PZ -0.00363 -0.03027 0.04407 0.08649 0.13099 13 4 C 1S 0.07070 0.27532 0.03638 0.14156 0.27506 14 1PX -0.01147 0.09321 -0.02288 0.00303 0.08694 15 1PY 0.00523 0.07010 0.07464 0.11619 -0.07125 16 1PZ -0.03130 -0.05320 0.01680 0.04020 -0.01028 17 5 C 1S 0.04754 0.34645 0.16734 0.38009 0.06454 18 1PX -0.00329 0.02436 -0.00398 0.01341 -0.01272 19 1PY -0.00970 -0.01786 0.02539 0.04172 -0.09980 20 1PZ -0.02160 -0.12322 -0.04008 -0.07693 0.04019 21 6 C 1S 0.04341 0.35270 0.15540 0.33470 -0.15291 22 1PX -0.00618 -0.01501 -0.02790 -0.03174 -0.01361 23 1PY -0.02247 -0.13221 -0.03237 -0.07026 -0.00212 24 1PZ -0.00117 0.00383 0.03671 0.09395 0.09006 25 7 H 1S 0.01283 0.11268 0.00173 -0.00352 -0.15371 26 8 H 1S 0.02242 0.08367 0.00281 0.04760 0.13773 27 9 H 1S 0.01233 0.10487 0.06194 0.14539 0.03532 28 10 H 1S 0.01042 0.10513 0.05458 0.12022 -0.07118 29 11 C 1S 0.01926 0.16131 -0.16020 -0.18382 0.43863 30 1PX -0.00805 -0.03561 0.01535 0.00874 -0.07891 31 1PY 0.01219 0.08793 -0.05109 -0.05210 0.11520 32 1PZ -0.00264 -0.02400 0.02783 0.04233 0.00437 33 12 H 1S 0.00570 0.05887 -0.07073 -0.08918 0.14993 34 13 C 1S 0.01698 0.21387 -0.22196 -0.33855 -0.29365 35 1PX -0.00923 -0.07438 0.04343 0.06407 0.06176 36 1PY 0.00197 0.02473 -0.00091 -0.00210 -0.06990 37 1PZ 0.00876 0.08464 -0.05628 -0.07463 -0.02392 38 14 H 1S 0.00525 0.07302 -0.07840 -0.12373 -0.14232 39 15 H 1S 0.00544 0.07388 -0.09220 -0.14000 -0.08349 40 16 H 1S 0.00656 0.05037 -0.05218 -0.05590 0.18286 41 17 S 1S 0.59594 -0.05024 0.09173 -0.04414 0.01385 42 1PX 0.03307 0.05120 0.09841 -0.04093 0.02444 43 1PY -0.15617 0.06874 0.33041 -0.18568 0.02120 44 1PZ -0.23412 0.04067 -0.10358 0.08546 0.01510 45 1D 0 -0.01393 0.00353 0.02606 -0.01626 0.00280 46 1D+1 -0.00455 -0.00033 -0.02120 0.01488 0.00117 47 1D-1 0.01097 -0.00916 -0.07128 0.04380 -0.00677 48 1D+2 -0.06552 0.01493 0.01487 -0.00672 0.00415 49 1D-2 0.02972 -0.00241 0.00785 -0.00363 -0.00182 50 18 O 1S 0.54550 -0.13871 -0.41495 0.23631 -0.05326 51 1PX 0.04945 -0.00005 -0.00397 0.00348 0.00387 52 1PY 0.27646 -0.05185 -0.07956 0.04224 -0.01045 53 1PZ 0.09322 -0.01989 -0.07328 0.04501 -0.00212 54 19 O 1S 0.32673 0.01450 0.60052 -0.37658 0.02235 55 1PX -0.04468 0.03028 -0.03282 0.02944 -0.01943 56 1PY -0.15754 0.01288 -0.09676 0.06603 -0.01004 57 1PZ 0.12894 0.01138 0.15101 -0.08031 0.00940 6 7 8 9 10 O O O O O Eigenvalues -- -0.88159 -0.85108 -0.76861 -0.74419 -0.71070 1 1 C 1S 0.44863 -0.09397 0.26752 -0.06185 -0.11734 2 1PX 0.03766 -0.03785 0.00182 0.01341 -0.08146 3 1PY 0.07075 0.15022 0.15157 0.02223 0.18609 4 1PZ 0.02524 0.06060 -0.12731 0.08511 0.15874 5 2 C 1S -0.00325 -0.16728 -0.26106 -0.01274 -0.20293 6 1PX -0.19403 0.14281 0.02699 0.01796 0.07119 7 1PY 0.13896 -0.06450 0.20087 -0.04152 -0.13685 8 1PZ 0.14361 -0.09821 -0.22556 0.02046 0.07202 9 3 C 1S 0.11270 -0.10995 -0.20788 0.00829 0.19921 10 1PX 0.03396 0.19191 -0.09579 -0.00929 -0.13489 11 1PY -0.06495 -0.25843 -0.15693 -0.00427 0.04010 12 1PZ -0.01707 -0.00912 0.26232 -0.03499 0.11824 13 4 C 1S -0.20676 -0.37435 0.29515 -0.02860 0.16275 14 1PX 0.01778 -0.03914 -0.07017 -0.07892 0.08193 15 1PY -0.12009 0.02680 -0.05118 -0.03306 -0.19754 16 1PZ -0.10494 0.03249 0.15774 -0.08730 -0.11216 17 5 C 1S -0.36716 0.11911 -0.02742 -0.09201 -0.26119 18 1PX 0.03124 0.05672 -0.07553 -0.00447 0.04362 19 1PY 0.05584 0.28434 -0.18393 0.05703 0.00612 20 1PZ -0.09967 -0.04221 0.06859 -0.08524 -0.21302 21 6 C 1S 0.12925 0.36054 -0.08194 0.10297 0.26516 22 1PX 0.03685 -0.00602 -0.00977 0.00462 0.03328 23 1PY 0.03631 0.09596 0.00601 0.04180 0.15774 24 1PZ -0.28149 0.11770 -0.18081 -0.01533 -0.11713 25 7 H 1S 0.21543 -0.01961 0.24255 -0.06231 -0.06682 26 8 H 1S -0.10396 -0.15899 0.23975 -0.03223 0.07810 27 9 H 1S -0.21220 0.07681 -0.00062 -0.08269 -0.25117 28 10 H 1S 0.07595 0.21822 -0.03776 0.07195 0.22101 29 11 C 1S 0.17755 0.38563 0.18912 -0.00965 -0.21167 30 1PX -0.01875 0.05610 -0.00333 0.00033 -0.12910 31 1PY 0.02090 -0.05453 -0.13275 0.00277 0.17146 32 1PZ -0.00122 -0.02220 0.12251 -0.01846 0.01093 33 12 H 1S 0.06371 0.22270 0.08414 0.00203 -0.19249 34 13 C 1S -0.39144 0.16089 0.18411 0.02311 0.19811 35 1PX -0.02419 0.06334 0.09218 0.01862 0.18138 36 1PY 0.03104 -0.04411 0.06700 -0.02586 -0.09594 37 1PZ 0.00954 -0.03586 -0.18373 0.00019 -0.13757 38 14 H 1S -0.17469 0.08108 0.20431 0.00306 0.14678 39 15 H 1S -0.19689 0.12146 0.09153 0.02913 0.19628 40 16 H 1S 0.07667 0.17789 0.18956 -0.01436 -0.13905 41 17 S 1S -0.03352 -0.04935 0.07770 0.53977 -0.10253 42 1PX -0.00372 -0.06001 0.03724 0.02648 0.02176 43 1PY 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1.09960 31 1PY 1.04750 32 1PZ 1.13241 33 12 H 1S 0.83996 34 13 C 1S 1.12366 35 1PX 1.03440 36 1PY 1.10249 37 1PZ 1.03028 38 14 H 1S 0.84283 39 15 H 1S 0.83172 40 16 H 1S 0.83576 41 17 S 1S 1.86764 42 1PX 0.84588 43 1PY 0.75649 44 1PZ 0.90544 45 1D 0 0.05239 46 1D+1 0.02607 47 1D-1 0.11386 48 1D+2 0.11633 49 1D-2 0.08990 50 18 O 1S 1.88427 51 1PX 1.63749 52 1PY 1.42802 53 1PZ 1.69162 54 19 O 1S 1.91375 55 1PX 1.54484 56 1PY 1.60522 57 1PZ 1.60664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.780151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.053756 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.880007 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.447092 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.961074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.359926 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 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 0.862279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842824 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863525 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.824036 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.398377 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839957 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 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 H 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 C 4.290828 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842831 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.831720 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835756 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.774003 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.641398 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.670458 Mulliken charges: 1 1 C 0.219849 2 C -0.053756 3 C 0.119993 4 C -0.447092 5 C 0.038926 6 C -0.359926 7 H 0.137721 8 H 0.157176 9 H 0.136475 10 H 0.175964 11 C -0.398377 12 H 0.160043 13 C -0.290828 14 H 0.157169 15 H 0.168280 16 H 0.164244 17 S 1.225997 18 O -0.641398 19 O -0.670458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357570 2 C -0.053756 3 C 0.119993 4 C -0.289916 5 C 0.175401 6 C -0.183962 11 C -0.074091 13 C 0.034621 17 S 1.225997 18 O -0.641398 19 O -0.670458 APT charges: 1 1 C 0.219849 2 C -0.053756 3 C 0.119993 4 C -0.447092 5 C 0.038926 6 C -0.359926 7 H 0.137721 8 H 0.157176 9 H 0.136475 10 H 0.175964 11 C -0.398377 12 H 0.160043 13 C -0.290828 14 H 0.157169 15 H 0.168280 16 H 0.164244 17 S 1.225997 18 O -0.641398 19 O -0.670458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357570 2 C -0.053756 3 C 0.119993 4 C -0.289916 5 C 0.175401 6 C -0.183962 11 C -0.074091 13 C 0.034621 17 S 1.225997 18 O -0.641398 19 O -0.670458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6126 Y= 2.1238 Z= 2.8533 Tot= 4.4134 N-N= 3.402137584457D+02 E-N=-6.094525492454D+02 KE=-3.404935734093D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.148443 -0.889606 2 O -1.094090 -1.089661 3 O -1.023337 -0.876354 4 O -1.012572 -0.959779 5 O -0.981822 -0.991534 6 O -0.881595 -0.883583 7 O -0.851078 -0.864762 8 O -0.768611 -0.772079 9 O -0.744186 -0.625955 10 O -0.710704 -0.718154 11 O -0.635517 -0.625834 12 O -0.613085 -0.622669 13 O -0.599887 -0.577835 14 O -0.558980 -0.453530 15 O -0.548413 -0.511765 16 O -0.540981 -0.402587 17 O -0.520374 -0.521754 18 O -0.505914 -0.502521 19 O -0.500264 -0.374416 20 O -0.495047 -0.479635 21 O -0.466123 -0.414681 22 O -0.452470 -0.444281 23 O -0.441059 -0.449201 24 O -0.429578 -0.337045 25 O -0.408938 -0.276028 26 O -0.404608 -0.375837 27 O -0.377996 -0.352232 28 O -0.361129 -0.308930 29 O -0.300349 -0.322430 30 V -0.059108 -0.310411 31 V -0.020411 -0.183680 32 V 0.009969 -0.285756 33 V 0.031696 -0.235482 34 V 0.046987 -0.109729 35 V 0.059824 -0.093098 36 V 0.069808 -0.235474 37 V 0.114682 -0.219652 38 V 0.123800 -0.220410 39 V 0.136969 -0.237550 40 V 0.147248 -0.201788 41 V 0.159008 -0.233174 42 V 0.175138 -0.255559 43 V 0.187935 -0.185855 44 V 0.194008 -0.225628 45 V 0.199993 -0.227606 46 V 0.202933 -0.226449 47 V 0.208024 -0.216923 48 V 0.212194 -0.209656 49 V 0.212389 -0.250502 50 V 0.223502 -0.246062 51 V 0.227639 -0.085622 52 V 0.229174 -0.234894 53 V 0.239128 -0.254323 54 V 0.241853 -0.113533 55 V 0.246852 -0.116924 56 V 0.254255 -0.098920 57 V 0.287711 -0.025530 Total kinetic energy from orbitals=-3.404935734093D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.568 11.558 111.383 -3.745 -12.429 92.702 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031920177 -0.025944681 0.050894416 2 6 0.039979250 -0.004701862 -0.008904483 3 6 0.030580600 -0.008875429 -0.005724164 4 6 -0.018416222 -0.026495306 0.022833892 5 6 0.017757118 0.068661233 -0.006003461 6 6 -0.008646023 0.000960751 -0.080732276 7 1 0.018469097 0.010125836 -0.003745777 8 1 0.004768621 -0.004896284 -0.012661904 9 1 0.004428081 -0.001480165 -0.000762354 10 1 0.004668568 -0.000939026 -0.003323581 11 6 -0.001856982 0.002686733 -0.000884185 12 1 0.000122507 -0.000283429 0.001132463 13 6 -0.001202069 -0.003013349 -0.004504247 14 1 -0.000110476 0.000121681 -0.001232552 15 1 -0.001137376 -0.000364085 0.002173169 16 1 0.000209047 -0.000249814 -0.000426775 17 16 -0.030742417 -0.004644771 -0.014988107 18 8 0.003067672 -0.001938927 0.016666747 19 8 -0.030018820 0.001270897 0.050193179 ------------------------------------------------------------------- Cartesian Forces: Max 0.080732276 RMS 0.021327504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063992233 RMS 0.012583148 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09840 -0.00063 0.00215 0.00273 0.00984 Eigenvalues --- 0.01067 0.01391 0.01729 0.01874 0.01949 Eigenvalues --- 0.02265 0.02629 0.02730 0.02818 0.03857 Eigenvalues --- 0.03952 0.04362 0.04491 0.04970 0.05130 Eigenvalues --- 0.05514 0.06725 0.08378 0.08456 0.08601 Eigenvalues --- 0.09212 0.09794 0.10542 0.10631 0.11362 Eigenvalues --- 0.13174 0.13855 0.15077 0.21517 0.23155 Eigenvalues --- 0.25029 0.26385 0.26787 0.26837 0.26939 Eigenvalues --- 0.27789 0.28047 0.28472 0.30047 0.30704 Eigenvalues --- 0.35762 0.36371 0.48287 0.63935 0.77083 Eigenvalues --- 0.77845 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.76697 0.48048 -0.21073 -0.16902 -0.14225 R12 A34 D35 D8 D24 1 0.09465 -0.07831 -0.07486 0.07143 0.06152 RFO step: Lambda0=1.854427091D-03 Lambda=-7.83050817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.03911045 RMS(Int)= 0.00148710 Iteration 2 RMS(Cart)= 0.00189178 RMS(Int)= 0.00063583 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00063583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88508 -0.02831 0.00000 -0.01671 -0.01713 2.86795 R2 2.86199 -0.06399 0.00000 -0.08381 -0.08387 2.77812 R3 2.09469 -0.01073 0.00000 -0.00566 -0.00566 2.08903 R4 4.05396 -0.04402 0.00000 -0.15556 -0.15555 3.89841 R5 2.80504 0.00429 0.00000 0.00351 0.00333 2.80837 R6 2.51957 0.00369 0.00000 0.00210 0.00210 2.52167 R7 2.85328 -0.02295 0.00000 -0.02478 -0.02449 2.82879 R8 2.52326 0.00251 0.00000 0.00301 0.00301 2.52628 R9 2.82124 -0.04913 0.00000 -0.07933 -0.07874 2.74250 R10 2.08731 -0.00991 0.00000 -0.01017 -0.01017 2.07714 R11 4.48466 -0.03366 0.00000 0.16385 0.16363 4.64828 R12 2.53716 0.03641 0.00000 0.03815 0.03874 2.57590 R13 2.04660 0.00079 0.00000 0.00351 0.00351 2.05011 R14 2.03985 -0.00044 0.00000 0.00126 0.00126 2.04110 R15 2.04223 -0.00066 0.00000 -0.00106 -0.00106 2.04116 R16 2.04064 -0.00036 0.00000 -0.00077 -0.00077 2.03986 R17 2.04285 0.00074 0.00000 -0.00029 -0.00029 2.04256 R18 2.04478 0.00054 0.00000 -0.00053 -0.00053 2.04425 R19 2.75137 -0.01018 0.00000 -0.01730 -0.01730 2.73407 R20 2.91018 -0.02088 0.00000 -0.04232 -0.04271 2.86747 A1 1.89810 0.01434 0.00000 0.03245 0.03085 1.92895 A2 1.99512 0.00635 0.00000 0.00271 0.00215 1.99726 A3 1.92693 -0.01594 0.00000 -0.03020 -0.02964 1.89729 A4 2.00188 0.00286 0.00000 0.01023 0.01048 2.01236 A5 1.89506 -0.01068 0.00000 0.00016 0.00091 1.89597 A6 1.73908 -0.00112 0.00000 -0.02342 -0.02398 1.71511 A7 1.96106 0.00335 0.00000 0.00936 0.00869 1.96975 A8 2.13051 -0.00562 0.00000 -0.00567 -0.00538 2.12513 A9 2.19161 0.00228 0.00000 -0.00364 -0.00335 2.18826 A10 1.96090 0.00065 0.00000 0.00658 0.00665 1.96755 A11 2.18214 -0.00062 0.00000 -0.00461 -0.00465 2.17749 A12 2.14009 -0.00002 0.00000 -0.00192 -0.00196 2.13813 A13 1.92227 0.00782 0.00000 0.04354 0.04048 1.96275 A14 1.97199 0.00558 0.00000 0.02612 0.02385 1.99585 A15 1.82974 -0.01029 0.00000 -0.06433 -0.06341 1.76633 A16 1.98928 0.00316 0.00000 0.03097 0.02926 2.01855 A17 1.84838 -0.00678 0.00000 -0.05671 -0.05613 1.79225 A18 1.89048 -0.00188 0.00000 0.00472 0.00537 1.89585 A19 2.02621 0.00196 0.00000 0.01265 0.01280 2.03901 A20 2.07121 -0.00050 0.00000 0.00911 0.00897 2.08018 A21 2.18574 -0.00145 0.00000 -0.02166 -0.02179 2.16394 A22 2.00673 0.00115 0.00000 0.01169 0.01130 2.01803 A23 2.07733 -0.00229 0.00000 0.00798 0.00817 2.08550 A24 2.19881 0.00116 0.00000 -0.01983 -0.01964 2.17917 A25 2.15393 0.00066 0.00000 0.00029 0.00029 2.15422 A26 2.15748 -0.00057 0.00000 -0.00093 -0.00093 2.15655 A27 1.97164 -0.00008 0.00000 0.00071 0.00071 1.97235 A28 2.15656 0.00095 0.00000 0.00019 0.00019 2.15675 A29 2.15347 -0.00107 0.00000 -0.00034 -0.00034 2.15312 A30 1.97309 0.00013 0.00000 0.00018 0.00018 1.97327 A31 1.88250 -0.00829 0.00000 0.00614 0.00646 1.88895 A32 1.78164 -0.00669 0.00000 -0.03070 -0.03131 1.75033 A33 1.92350 0.01393 0.00000 0.04688 0.04757 1.97107 A34 1.84695 0.01568 0.00000 0.04714 0.04674 1.89368 D1 0.87959 -0.01344 0.00000 -0.03572 -0.03612 0.84347 D2 -2.26567 -0.01100 0.00000 -0.02185 -0.02210 -2.28777 D3 -3.14142 0.00806 0.00000 0.00862 0.00841 -3.13301 D4 -0.00350 0.01050 0.00000 0.02250 0.02243 0.01893 D5 -1.19791 0.00028 0.00000 -0.03788 -0.03793 -1.23584 D6 1.94002 0.00272 0.00000 -0.02400 -0.02392 1.91610 D7 -0.92799 0.01608 0.00000 0.05206 0.05235 -0.87564 D8 2.23909 0.01550 0.00000 0.05894 0.05886 2.29795 D9 3.09676 -0.00748 0.00000 0.01162 0.01187 3.10864 D10 -0.01934 -0.00807 0.00000 0.01849 0.01838 -0.00097 D11 1.16937 -0.00104 0.00000 0.03471 0.03511 1.20448 D12 -1.94674 -0.00163 0.00000 0.04158 0.04161 -1.90513 D13 0.99454 -0.00124 0.00000 0.03828 0.03805 1.03259 D14 -1.08480 -0.00275 0.00000 0.01647 0.01754 -1.06727 D15 3.09907 -0.00122 0.00000 0.01632 0.01699 3.11607 D16 -0.00164 0.00382 0.00000 -0.02405 -0.02397 -0.02561 D17 3.12913 0.00482 0.00000 -0.01837 -0.01831 3.11081 D18 -3.13941 0.00130 0.00000 -0.03851 -0.03858 3.10520 D19 -0.00864 0.00230 0.00000 -0.03282 -0.03292 -0.04157 D20 -0.00752 -0.00216 0.00000 -0.00927 -0.00930 -0.01682 D21 -3.13577 -0.00339 0.00000 -0.01197 -0.01199 3.13543 D22 3.12990 0.00061 0.00000 0.00654 0.00657 3.13647 D23 0.00165 -0.00062 0.00000 0.00384 0.00387 0.00553 D24 -0.87369 0.01217 0.00000 0.07291 0.07378 -0.79991 D25 -3.12056 -0.00318 0.00000 -0.02672 -0.02740 3.13523 D26 1.10761 0.00254 0.00000 -0.00625 -0.00661 1.10101 D27 2.27843 0.01120 0.00000 0.06740 0.06829 2.34672 D28 0.03156 -0.00415 0.00000 -0.03223 -0.03289 -0.00133 D29 -2.02345 0.00157 0.00000 -0.01176 -0.01210 -2.03555 D30 -0.00922 0.00022 0.00000 0.00203 0.00206 -0.00716 D31 -3.13202 -0.00028 0.00000 -0.00316 -0.00313 -3.13515 D32 3.12048 0.00132 0.00000 0.00832 0.00829 3.12877 D33 -0.00232 0.00082 0.00000 0.00313 0.00310 0.00079 D34 0.88622 -0.01142 0.00000 -0.05713 -0.05829 0.82793 D35 -2.24905 -0.01322 0.00000 -0.07337 -0.07457 -2.32362 D36 3.12363 0.00546 0.00000 0.04102 0.04146 -3.11809 D37 -0.01164 0.00366 0.00000 0.02478 0.02519 0.01355 D38 -1.08312 0.00043 0.00000 0.02679 0.02657 -1.05655 D39 2.06480 -0.00138 0.00000 0.01054 0.01029 2.07509 D40 0.90754 0.00621 0.00000 0.05995 0.05854 0.96608 D41 -1.11897 -0.00305 0.00000 0.01912 0.01732 -1.10165 D42 2.94042 0.00743 0.00000 0.05528 0.05625 2.99667 D43 0.91390 -0.00183 0.00000 0.01445 0.01503 0.92893 D44 -1.20221 0.00624 0.00000 0.06204 0.06190 -1.14032 D45 3.05446 -0.00301 0.00000 0.02120 0.02067 3.07513 D46 0.03580 -0.00343 0.00000 -0.00017 -0.00061 0.03519 D47 -3.13333 -0.00286 0.00000 -0.00709 -0.00701 -3.14034 D48 -3.11259 -0.00149 0.00000 0.01741 0.01666 -3.09593 D49 0.00147 -0.00092 0.00000 0.01050 0.01026 0.01173 D50 0.07635 0.00153 0.00000 -0.02517 -0.02561 0.05075 D51 -1.92016 0.00873 0.00000 -0.03562 -0.03554 -1.95571 Item Value Threshold Converged? Maximum Force 0.063992 0.000450 NO RMS Force 0.012583 0.000300 NO Maximum Displacement 0.203650 0.001800 NO RMS Displacement 0.038904 0.001200 NO Predicted change in Energy=-2.308309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466034 -1.406303 -0.504639 2 6 0 -1.366027 -0.188807 -0.399823 3 6 0 -0.855929 0.825304 0.559314 4 6 0 0.412507 0.399890 1.230798 5 6 0 0.355658 -0.970175 1.706062 6 6 0 -0.115850 -1.905011 0.833235 7 1 0 -0.816927 -2.174276 -1.218186 8 1 0 0.817117 1.133875 1.941950 9 1 0 0.692046 -1.195366 2.712578 10 1 0 -0.214276 -2.958431 1.050594 11 6 0 -1.442352 2.000241 0.809907 12 1 0 -2.350967 2.327014 0.325826 13 6 0 -2.494780 -0.086989 -1.104237 14 1 0 -2.836252 -0.841810 -1.798452 15 1 0 -3.157850 0.765719 -1.045505 16 1 0 -1.051385 2.725654 1.507138 17 16 0 1.940656 0.242395 -0.690244 18 8 0 1.931977 1.513695 -1.380879 19 8 0 1.268656 -0.864689 -1.480994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517653 0.000000 3 C 2.502816 1.486124 0.000000 4 C 2.654414 2.483681 1.496930 0.000000 5 C 2.398455 2.830104 2.450861 1.451270 0.000000 6 C 1.470117 2.455347 2.842071 2.397871 1.363108 7 H 1.105466 2.216600 3.486905 3.759702 3.372838 8 H 3.752970 3.464030 2.192255 1.099173 2.166937 9 H 3.425803 3.864694 3.334049 2.195143 1.084869 10 H 2.211613 3.331825 3.869073 3.421060 2.169706 11 C 3.779652 2.502239 1.336849 2.485714 3.585987 12 H 4.263836 2.797503 2.131850 3.488491 4.483562 13 C 2.493174 1.334410 2.507092 3.760553 4.099121 14 H 2.758721 2.131699 3.501430 4.612224 4.741982 15 H 3.500871 2.130412 2.806749 4.250040 4.788444 16 H 4.632812 3.497081 2.132581 2.761978 3.959608 17 S 2.923151 3.347302 3.118023 2.459766 3.118466 18 O 3.878742 3.838986 3.465639 3.220281 4.264223 19 O 2.062950 2.926996 3.395997 3.112229 3.316929 6 7 8 9 10 6 C 0.000000 7 H 2.184569 0.000000 8 H 3.366675 4.858026 0.000000 9 H 2.165230 4.322749 2.456598 0.000000 10 H 1.080105 2.474965 4.313382 2.586891 0.000000 11 C 4.124456 4.683044 2.671575 4.288090 5.114150 12 H 4.812820 4.999885 3.751292 5.231030 5.746883 13 C 3.566273 2.680474 4.662448 5.094353 4.253137 14 H 3.931509 2.487940 5.589369 5.737881 4.412699 15 H 4.462760 3.762088 4.986060 5.726321 5.189178 16 H 4.772046 5.611743 2.492814 4.457245 5.763506 17 S 3.340892 3.704495 2.997586 3.899408 4.233148 18 O 4.558886 4.602615 3.525389 5.062887 5.524344 19 O 2.890464 2.476639 3.989323 4.245924 3.604411 11 12 13 14 15 11 C 0.000000 12 H 1.080137 0.000000 13 C 3.021271 2.809479 0.000000 14 H 4.101676 3.845713 1.080876 0.000000 15 H 2.812389 2.229182 1.081768 1.804025 0.000000 16 H 1.079449 1.800923 4.100442 5.180683 3.846365 17 S 4.096977 4.878120 4.466875 5.022198 5.137591 18 O 4.052451 4.681659 4.715389 5.334677 5.155413 19 O 4.561317 5.152983 3.861375 4.117229 4.737282 16 17 18 19 16 H 0.000000 17 S 4.466248 0.000000 18 O 4.325497 1.446808 0.000000 19 O 5.215562 1.517401 2.471180 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520024 1.331511 -0.679575 2 6 0 1.373949 0.076903 -0.686228 3 6 0 1.117271 -0.802332 0.484083 4 6 0 0.099177 -0.233611 1.422613 5 6 0 0.329824 1.170925 1.705928 6 6 0 0.570814 1.982482 0.637582 7 1 0 0.683961 2.000830 -1.543977 8 1 0 -0.115907 -0.866073 2.295489 9 1 0 0.293149 1.516260 2.733711 10 1 0 0.759644 3.044176 0.699046 11 6 0 1.711882 -1.980540 0.697220 12 1 0 2.439603 -2.410123 0.024482 13 6 0 2.259242 -0.165070 -1.654915 14 1 0 2.419066 0.493713 -2.496791 15 1 0 2.884676 -1.047279 -1.682509 16 1 0 1.506316 -2.606733 1.552109 17 16 0 -1.895761 -0.174255 -0.015146 18 8 0 -2.120005 -1.506356 -0.533291 19 8 0 -1.433924 0.804069 -1.079145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3111030 0.9141325 0.8359013 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 341.3720481962 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004289 -0.001920 -0.003961 Ang= -0.70 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) = 0.627982425132E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 1.0018 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 -0.031916645 -0.024903058 0.039200160 2 6 0.032940028 -0.000854956 -0.008468426 3 6 0.024468126 -0.006167076 -0.008194527 4 6 -0.016656687 -0.020436540 0.022385804 5 6 0.012433224 0.051777909 -0.003494990 6 6 -0.005908049 0.001722549 -0.060956163 7 1 0.015448149 0.008563448 -0.004866507 8 1 0.004658939 -0.002462848 -0.010765398 9 1 0.005089378 -0.002187326 -0.001320505 10 1 0.005628578 -0.000902937 -0.002172872 11 6 -0.001258379 0.001979074 -0.000863118 12 1 -0.000090147 -0.000310278 0.001017629 13 6 -0.000893572 -0.001968008 -0.003400093 14 1 0.000036639 0.000167073 -0.001011757 15 1 -0.000973485 -0.000397907 0.001810230 16 1 0.000247692 -0.000122205 -0.000389645 17 16 -0.025677452 -0.002099328 -0.013752428 18 8 0.003490426 -0.000728738 0.014071336 19 8 -0.021066765 -0.000668848 0.041171269 ------------------------------------------------------------------- Cartesian Forces: Max 0.060956163 RMS 0.017073380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046674872 RMS 0.009799676 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09847 -0.00147 0.00221 0.00275 0.00984 Eigenvalues --- 0.01066 0.01398 0.01729 0.01874 0.01949 Eigenvalues --- 0.02263 0.02628 0.02726 0.02827 0.03857 Eigenvalues --- 0.03958 0.04364 0.04492 0.04974 0.05137 Eigenvalues --- 0.05509 0.06713 0.08362 0.08456 0.08597 Eigenvalues --- 0.09257 0.09794 0.10542 0.10631 0.11357 Eigenvalues --- 0.13171 0.13850 0.15076 0.21893 0.23153 Eigenvalues --- 0.25029 0.26382 0.26790 0.26858 0.26943 Eigenvalues --- 0.27789 0.28048 0.28491 0.30040 0.30710 Eigenvalues --- 0.35917 0.36516 0.48288 0.63987 0.77082 Eigenvalues --- 0.77847 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.76586 0.48205 -0.21203 -0.16721 -0.14016 R12 A34 D35 D8 D24 1 0.09549 -0.07852 -0.07724 0.07266 0.06412 RFO step: Lambda0=9.050965631D-04 Lambda=-5.82666221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.04447449 RMS(Int)= 0.00187833 Iteration 2 RMS(Cart)= 0.00233799 RMS(Int)= 0.00079602 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00079602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86795 -0.02042 0.00000 -0.01917 -0.01963 2.84832 R2 2.77812 -0.04667 0.00000 -0.07599 -0.07595 2.70217 R3 2.08903 -0.00771 0.00000 -0.00640 -0.00640 2.08263 R4 3.89841 -0.03377 0.00000 -0.16178 -0.16170 3.73672 R5 2.80837 0.00355 0.00000 0.00259 0.00224 2.81061 R6 2.52167 0.00275 0.00000 0.00257 0.00257 2.52424 R7 2.82879 -0.01588 0.00000 -0.02230 -0.02209 2.80670 R8 2.52628 0.00180 0.00000 0.00314 0.00314 2.52942 R9 2.74250 -0.03519 0.00000 -0.07133 -0.07074 2.67176 R10 2.07714 -0.00689 0.00000 -0.00940 -0.00940 2.06774 R11 4.64828 -0.02596 0.00000 0.14260 0.14234 4.79062 R12 2.57590 0.02828 0.00000 0.03985 0.04055 2.61645 R13 2.05011 0.00081 0.00000 0.00373 0.00373 2.05383 R14 2.04110 -0.00007 0.00000 0.00146 0.00146 2.04257 R15 2.04116 -0.00047 0.00000 -0.00093 -0.00093 2.04023 R16 2.03986 -0.00024 0.00000 -0.00054 -0.00054 2.03932 R17 2.04256 0.00052 0.00000 -0.00031 -0.00031 2.04225 R18 2.04425 0.00038 0.00000 -0.00048 -0.00048 2.04376 R19 2.73407 -0.00738 0.00000 -0.01717 -0.01717 2.71690 R20 2.86747 -0.01558 0.00000 -0.04059 -0.04090 2.82657 A1 1.92895 0.01218 0.00000 0.03866 0.03646 1.96541 A2 1.99726 0.00482 0.00000 0.00771 0.00628 2.00354 A3 1.89729 -0.01419 0.00000 -0.04687 -0.04596 1.85133 A4 2.01236 0.00292 0.00000 0.01868 0.01849 2.03085 A5 1.89597 -0.00931 0.00000 -0.00781 -0.00694 1.88903 A6 1.71511 -0.00111 0.00000 -0.02579 -0.02623 1.68888 A7 1.96975 0.00269 0.00000 0.01103 0.01013 1.97988 A8 2.12513 -0.00406 0.00000 -0.00579 -0.00540 2.11973 A9 2.18826 0.00135 0.00000 -0.00539 -0.00500 2.18326 A10 1.96755 0.00074 0.00000 0.01056 0.01037 1.97792 A11 2.17749 -0.00066 0.00000 -0.00642 -0.00633 2.17115 A12 2.13813 -0.00007 0.00000 -0.00411 -0.00403 2.13411 A13 1.96275 0.00659 0.00000 0.04527 0.04125 2.00401 A14 1.99585 0.00428 0.00000 0.02409 0.02109 2.01694 A15 1.76633 -0.00966 0.00000 -0.07161 -0.07035 1.69599 A16 2.01855 0.00251 0.00000 0.03150 0.02939 2.04793 A17 1.79225 -0.00569 0.00000 -0.06019 -0.05927 1.73298 A18 1.89585 -0.00173 0.00000 0.00179 0.00242 1.89826 A19 2.03901 0.00177 0.00000 0.01551 0.01525 2.05426 A20 2.08018 0.00032 0.00000 0.00989 0.00992 2.09010 A21 2.16394 -0.00210 0.00000 -0.02557 -0.02550 2.13844 A22 2.01803 0.00083 0.00000 0.01259 0.01188 2.02991 A23 2.08550 -0.00068 0.00000 0.01029 0.01063 2.09613 A24 2.17917 -0.00015 0.00000 -0.02316 -0.02283 2.15634 A25 2.15422 0.00048 0.00000 0.00060 0.00060 2.15482 A26 2.15655 -0.00043 0.00000 -0.00113 -0.00114 2.15541 A27 1.97235 -0.00005 0.00000 0.00059 0.00058 1.97293 A28 2.15675 0.00068 0.00000 -0.00004 -0.00004 2.15671 A29 2.15312 -0.00079 0.00000 -0.00018 -0.00019 2.15294 A30 1.97327 0.00012 0.00000 0.00025 0.00025 1.97352 A31 1.88895 -0.00682 0.00000 0.00095 0.00137 1.89032 A32 1.75033 -0.00543 0.00000 -0.03474 -0.03542 1.71491 A33 1.97107 0.01248 0.00000 0.05962 0.06046 2.03154 A34 1.89368 0.01327 0.00000 0.05582 0.05539 1.94907 D1 0.84347 -0.01277 0.00000 -0.04960 -0.05021 0.79326 D2 -2.28777 -0.01063 0.00000 -0.03433 -0.03479 -2.32256 D3 -3.13301 0.00742 0.00000 0.02098 0.02083 -3.11218 D4 0.01893 0.00957 0.00000 0.03625 0.03625 0.05518 D5 -1.23584 0.00010 0.00000 -0.03417 -0.03407 -1.26991 D6 1.91610 0.00225 0.00000 -0.01890 -0.01865 1.89745 D7 -0.87564 0.01476 0.00000 0.06816 0.06859 -0.80705 D8 2.29795 0.01470 0.00000 0.07792 0.07805 2.37599 D9 3.10864 -0.00665 0.00000 0.00243 0.00243 3.11107 D10 -0.00097 -0.00672 0.00000 0.01220 0.01189 0.01093 D11 1.20448 -0.00108 0.00000 0.02905 0.02936 1.23384 D12 -1.90513 -0.00114 0.00000 0.03882 0.03882 -1.86631 D13 1.03259 -0.00133 0.00000 0.04305 0.04295 1.07554 D14 -1.06727 -0.00221 0.00000 0.02851 0.02965 -1.03761 D15 3.11607 -0.00155 0.00000 0.02277 0.02372 3.13979 D16 -0.02561 0.00303 0.00000 -0.02526 -0.02516 -0.05077 D17 3.11081 0.00413 0.00000 -0.01826 -0.01821 3.09261 D18 3.10520 0.00075 0.00000 -0.04118 -0.04124 3.06396 D19 -0.04157 0.00186 0.00000 -0.03418 -0.03429 -0.07586 D20 -0.01682 -0.00193 0.00000 -0.01103 -0.01105 -0.02787 D21 3.13543 -0.00293 0.00000 -0.01410 -0.01412 3.12130 D22 3.13647 0.00050 0.00000 0.00613 0.00616 -3.14056 D23 0.00553 -0.00050 0.00000 0.00306 0.00308 0.00861 D24 -0.79991 0.01157 0.00000 0.09009 0.09108 -0.70884 D25 3.13523 -0.00345 0.00000 -0.02906 -0.02971 3.10552 D26 1.10101 0.00254 0.00000 0.00136 0.00076 1.10177 D27 2.34672 0.01049 0.00000 0.08328 0.08430 2.43102 D28 -0.00133 -0.00452 0.00000 -0.03587 -0.03649 -0.03781 D29 -2.03555 0.00146 0.00000 -0.00545 -0.00602 -2.04156 D30 -0.00716 0.00018 0.00000 0.00243 0.00248 -0.00469 D31 -3.13515 -0.00029 0.00000 -0.00305 -0.00299 -3.13814 D32 3.12877 0.00139 0.00000 0.01012 0.01007 3.13884 D33 0.00079 0.00092 0.00000 0.00465 0.00460 0.00539 D34 0.82793 -0.01132 0.00000 -0.07516 -0.07648 0.75145 D35 -2.32362 -0.01315 0.00000 -0.09419 -0.09558 -2.41920 D36 -3.11809 0.00478 0.00000 0.04223 0.04274 -3.07535 D37 0.01355 0.00296 0.00000 0.02320 0.02364 0.03719 D38 -1.05655 0.00017 0.00000 0.02052 0.02043 -1.03612 D39 2.07509 -0.00166 0.00000 0.00149 0.00133 2.07642 D40 0.96608 0.00536 0.00000 0.07038 0.06887 1.03495 D41 -1.10165 -0.00343 0.00000 0.01961 0.01752 -1.08414 D42 2.99667 0.00719 0.00000 0.07414 0.07508 3.07175 D43 0.92893 -0.00160 0.00000 0.02337 0.02373 0.95266 D44 -1.14032 0.00615 0.00000 0.07864 0.07850 -1.06181 D45 3.07513 -0.00264 0.00000 0.02787 0.02715 3.10228 D46 0.03519 -0.00288 0.00000 -0.00256 -0.00299 0.03219 D47 -3.14034 -0.00283 0.00000 -0.01217 -0.01209 3.13076 D48 -3.09593 -0.00098 0.00000 0.01724 0.01644 -3.07949 D49 0.01173 -0.00092 0.00000 0.00763 0.00735 0.01908 D50 0.05075 0.00144 0.00000 -0.03263 -0.03329 0.01745 D51 -1.95571 0.00736 0.00000 -0.03826 -0.03813 -1.99384 Item Value Threshold Converged? Maximum Force 0.046675 0.000450 NO RMS Force 0.009800 0.000300 NO Maximum Displacement 0.233979 0.001800 NO RMS Displacement 0.044093 0.001200 NO Predicted change in Energy=-2.119563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483471 -1.414883 -0.480049 2 6 0 -1.357839 -0.190320 -0.391849 3 6 0 -0.857527 0.825654 0.572295 4 6 0 0.363447 0.394787 1.299975 5 6 0 0.364305 -0.958745 1.708483 6 6 0 -0.091163 -1.903971 0.805089 7 1 0 -0.817928 -2.170009 -1.209779 8 1 0 0.783522 1.129315 1.993715 9 1 0 0.740801 -1.224868 2.692687 10 1 0 -0.122420 -2.963936 1.014376 11 6 0 -1.432825 2.015655 0.783347 12 1 0 -2.318521 2.349202 0.263812 13 6 0 -2.481879 -0.083622 -1.105594 14 1 0 -2.823037 -0.838577 -1.799566 15 1 0 -3.140995 0.772191 -1.052497 16 1 0 -1.055332 2.743625 1.484884 17 16 0 1.887413 0.214337 -0.717856 18 8 0 1.948594 1.502118 -1.354186 19 8 0 1.144840 -0.856024 -1.452843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507267 0.000000 3 C 2.503469 1.487310 0.000000 4 C 2.675942 2.483434 1.485241 0.000000 5 C 2.390912 2.822703 2.442924 1.413834 0.000000 6 C 1.429927 2.444121 2.844708 2.394968 1.384567 7 H 1.102081 2.209000 3.485880 3.777922 3.373587 8 H 3.767987 3.466667 2.192188 1.094198 2.148743 9 H 3.406053 3.871555 3.354900 2.169175 1.086843 10 H 2.182482 3.346143 3.885462 3.405679 2.177034 11 C 3.777041 2.500607 1.338511 2.474007 3.596194 12 H 4.253125 2.793201 2.133275 3.476539 4.497460 13 C 2.481370 1.335770 2.506115 3.756530 4.097027 14 H 2.747148 2.132771 3.501232 4.613244 4.741308 15 H 3.489043 2.131321 2.803040 4.237649 4.786051 16 H 4.634779 3.495951 2.133204 2.750303 3.971513 17 S 2.886521 3.286592 3.094009 2.535089 3.095658 18 O 3.897173 3.837048 3.470338 3.283816 4.236244 19 O 1.977385 2.798619 3.307371 3.122998 3.257879 6 7 8 9 10 6 C 0.000000 7 H 2.158392 0.000000 8 H 3.373238 4.869554 0.000000 9 H 2.171721 4.307223 2.456128 0.000000 10 H 1.080880 2.461893 4.305176 2.566366 0.000000 11 C 4.142946 4.676584 2.676337 4.344101 5.154305 12 H 4.831520 4.984628 3.755444 5.294606 5.797899 13 C 3.560885 2.670693 4.662593 5.110288 4.284568 14 H 3.922044 2.478109 5.591856 5.747217 4.441706 15 H 4.462504 3.752055 4.980842 5.751781 5.228996 16 H 4.794987 5.609044 2.499259 4.520378 5.802410 17 S 3.274348 3.639501 3.067307 3.875284 4.140226 18 O 4.519350 4.599893 3.564381 5.027165 5.463041 19 O 2.779236 2.374467 3.993856 4.181473 3.483735 11 12 13 14 15 11 C 0.000000 12 H 1.079643 0.000000 13 C 3.012570 2.796532 0.000000 14 H 4.092771 3.830666 1.080715 0.000000 15 H 2.798995 2.212713 1.081512 1.803824 0.000000 16 H 1.079164 1.800620 4.091324 5.171515 3.830776 17 S 4.064768 4.817801 4.396570 4.946420 5.070313 18 O 4.033207 4.641524 4.712267 5.333449 5.150507 19 O 4.459982 5.021479 3.724281 3.983035 4.602145 16 17 18 19 16 H 0.000000 17 S 4.461963 0.000000 18 O 4.315696 1.437720 0.000000 19 O 5.140863 1.495759 2.493309 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513343 1.344939 -0.655407 2 6 0 1.349347 0.090906 -0.674175 3 6 0 1.111675 -0.796118 0.495779 4 6 0 0.149836 -0.231127 1.476387 5 6 0 0.293372 1.154541 1.717739 6 6 0 0.503115 1.979687 0.625875 7 1 0 0.650430 2.004885 -1.527336 8 1 0 -0.078982 -0.869682 2.334966 9 1 0 0.209956 1.536913 2.731672 10 1 0 0.615610 3.052107 0.700449 11 6 0 1.695120 -1.987805 0.672094 12 1 0 2.394655 -2.417682 -0.028967 13 6 0 2.229434 -0.145487 -1.650825 14 1 0 2.382843 0.517500 -2.490383 15 1 0 2.857490 -1.025278 -1.685196 16 1 0 1.509522 -2.621311 1.525802 17 16 0 -1.868015 -0.172674 -0.057086 18 8 0 -2.132619 -1.512452 -0.506554 19 8 0 -1.332973 0.778468 -1.080000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3090094 0.9329050 0.8530810 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 342.8253739639 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001352 0.002472 -0.002401 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) = 0.423178405979E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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 -0.031422684 -0.021226845 0.023682855 2 6 0.024059423 0.002649872 -0.007345464 3 6 0.017534891 -0.002763861 -0.009840311 4 6 -0.013294049 -0.010850229 0.018831480 5 6 0.008218751 0.030169191 -0.000693417 6 6 -0.002132876 0.000465094 -0.036000826 7 1 0.011743423 0.006433003 -0.005391546 8 1 0.004068307 -0.000254422 -0.008120993 9 1 0.005201349 -0.002354997 -0.001816818 10 1 0.005843199 -0.000645116 -0.001273867 11 6 -0.000751295 0.001187383 -0.000794096 12 1 -0.000243942 -0.000255190 0.000804073 13 6 -0.000558604 -0.000949888 -0.002332936 14 1 0.000132516 0.000174300 -0.000775776 15 1 -0.000774583 -0.000355943 0.001360368 16 1 0.000265380 -0.000004914 -0.000314173 17 16 -0.018799284 0.001497389 -0.010155622 18 8 0.003461144 0.000402183 0.010844257 19 8 -0.012551066 -0.003317010 0.029332812 ------------------------------------------------------------------- Cartesian Forces: Max 0.036000826 RMS 0.011826710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024898588 RMS 0.006560660 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09805 -0.00235 0.00253 0.00291 0.00985 Eigenvalues --- 0.01065 0.01409 0.01729 0.01875 0.01948 Eigenvalues --- 0.02258 0.02625 0.02710 0.02838 0.03848 Eigenvalues --- 0.03957 0.04365 0.04487 0.04956 0.05067 Eigenvalues --- 0.05441 0.06670 0.08304 0.08455 0.08589 Eigenvalues --- 0.09354 0.09795 0.10542 0.10631 0.11332 Eigenvalues --- 0.13159 0.13829 0.15072 0.22616 0.23156 Eigenvalues --- 0.25024 0.26369 0.26792 0.26901 0.26967 Eigenvalues --- 0.27791 0.28049 0.28550 0.30013 0.30717 Eigenvalues --- 0.36060 0.37109 0.48288 0.64038 0.77081 Eigenvalues --- 0.77851 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.77509 0.47422 -0.21229 -0.16170 -0.13425 R12 A34 D35 D8 D24 1 0.09512 -0.08085 -0.07533 0.07140 0.06296 RFO step: Lambda0=5.448165075D-04 Lambda=-3.66931140D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.06484785 RMS(Int)= 0.00340161 Iteration 2 RMS(Cart)= 0.00430034 RMS(Int)= 0.00092610 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00092610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84832 -0.01153 0.00000 -0.02173 -0.02089 2.82743 R2 2.70217 -0.02490 0.00000 -0.07364 -0.07311 2.62906 R3 2.08263 -0.00440 0.00000 -0.00820 -0.00820 2.07443 R4 3.73672 -0.02194 0.00000 0.07854 0.07878 3.81550 R5 2.81061 0.00317 0.00000 0.00239 0.00239 2.81299 R6 2.52424 0.00185 0.00000 0.00317 0.00317 2.52741 R7 2.80670 -0.00800 0.00000 -0.00288 -0.00372 2.80298 R8 2.52942 0.00109 0.00000 0.00040 0.00040 2.52982 R9 2.67176 -0.01756 0.00000 -0.03927 -0.03919 2.63257 R10 2.06774 -0.00376 0.00000 0.00001 0.00001 2.06774 R11 4.79062 -0.01844 0.00000 -0.22434 -0.22488 4.56574 R12 2.61645 0.01909 0.00000 0.02365 0.02431 2.64076 R13 2.05383 0.00073 0.00000 0.00319 0.00319 2.05702 R14 2.04257 0.00022 0.00000 0.00456 0.00456 2.04713 R15 2.04023 -0.00027 0.00000 0.00020 0.00020 2.04043 R16 2.03932 -0.00011 0.00000 0.00030 0.00030 2.03963 R17 2.04225 0.00033 0.00000 0.00033 0.00033 2.04258 R18 2.04376 0.00026 0.00000 0.00029 0.00029 2.04406 R19 2.71690 -0.00429 0.00000 -0.00107 -0.00107 2.71583 R20 2.82657 -0.00818 0.00000 -0.03345 -0.03408 2.79250 A1 1.96541 0.00928 0.00000 0.04884 0.04520 2.01061 A2 2.00354 0.00317 0.00000 0.01714 0.01360 2.01714 A3 1.85133 -0.01182 0.00000 -0.07205 -0.07138 1.77995 A4 2.03085 0.00248 0.00000 0.03425 0.03183 2.06268 A5 1.88903 -0.00755 0.00000 -0.07441 -0.07382 1.81522 A6 1.68888 -0.00064 0.00000 0.01383 0.01486 1.70374 A7 1.97988 0.00209 0.00000 0.00650 0.00708 1.98696 A8 2.11973 -0.00256 0.00000 -0.00146 -0.00174 2.11799 A9 2.18326 0.00043 0.00000 -0.00502 -0.00532 2.17794 A10 1.97792 0.00097 0.00000 0.00388 0.00272 1.98064 A11 2.17115 -0.00083 0.00000 -0.00028 0.00026 2.17141 A12 2.13411 -0.00014 0.00000 -0.00362 -0.00310 2.13101 A13 2.00401 0.00485 0.00000 0.01547 0.01414 2.01815 A14 2.01694 0.00279 0.00000 0.00358 0.00323 2.02018 A15 1.69599 -0.00822 0.00000 -0.03020 -0.03027 1.66571 A16 2.04793 0.00163 0.00000 0.00846 0.00888 2.05681 A17 1.73298 -0.00386 0.00000 0.02254 0.02295 1.75593 A18 1.89826 -0.00170 0.00000 -0.03251 -0.03268 1.86559 A19 2.05426 0.00125 0.00000 0.01131 0.01110 2.06536 A20 2.09010 0.00095 0.00000 0.00734 0.00742 2.09752 A21 2.13844 -0.00223 0.00000 -0.01906 -0.01901 2.11943 A22 2.02991 0.00021 0.00000 0.00702 0.00721 2.03712 A23 2.09613 0.00066 0.00000 0.01631 0.01600 2.11213 A24 2.15634 -0.00088 0.00000 -0.02435 -0.02454 2.13180 A25 2.15482 0.00033 0.00000 0.00002 0.00002 2.15484 A26 2.15541 -0.00029 0.00000 0.00041 0.00041 2.15582 A27 1.97293 -0.00004 0.00000 -0.00045 -0.00045 1.97248 A28 2.15671 0.00042 0.00000 -0.00063 -0.00063 2.15608 A29 2.15294 -0.00051 0.00000 -0.00013 -0.00013 2.15281 A30 1.97352 0.00009 0.00000 0.00076 0.00076 1.97428 A31 1.89032 -0.00533 0.00000 -0.04060 -0.03913 1.85118 A32 1.71491 -0.00376 0.00000 0.01189 0.00947 1.72438 A33 2.03154 0.01014 0.00000 0.04208 0.04273 2.07427 A34 1.94907 0.01012 0.00000 0.01846 0.01664 1.96571 D1 0.79326 -0.01113 0.00000 -0.08428 -0.08518 0.70808 D2 -2.32256 -0.00948 0.00000 -0.08489 -0.08593 -2.40849 D3 -3.11218 0.00636 0.00000 0.04109 0.04159 -3.07059 D4 0.05518 0.00802 0.00000 0.04048 0.04084 0.09602 D5 -1.26991 0.00035 0.00000 0.02444 0.02466 -1.24526 D6 1.89745 0.00200 0.00000 0.02382 0.02390 1.92135 D7 -0.80705 0.01256 0.00000 0.06125 0.06247 -0.74458 D8 2.37599 0.01298 0.00000 0.08817 0.08978 2.46577 D9 3.11107 -0.00561 0.00000 -0.05845 -0.05959 3.05149 D10 0.01093 -0.00520 0.00000 -0.03152 -0.03227 -0.02134 D11 1.23384 -0.00137 0.00000 -0.04615 -0.04593 1.18791 D12 -1.86631 -0.00095 0.00000 -0.01922 -0.01861 -1.88492 D13 1.07554 -0.00152 0.00000 -0.08770 -0.08392 0.99162 D14 -1.03761 -0.00184 0.00000 -0.06535 -0.06693 -1.10454 D15 3.13979 -0.00177 0.00000 -0.08465 -0.08400 3.05579 D16 -0.05077 0.00224 0.00000 0.04901 0.04838 -0.00238 D17 3.09261 0.00329 0.00000 0.06327 0.06287 -3.12771 D18 3.06396 0.00046 0.00000 0.04973 0.04924 3.11320 D19 -0.07586 0.00152 0.00000 0.06399 0.06373 -0.01213 D20 -0.02787 -0.00153 0.00000 -0.00312 -0.00304 -0.03091 D21 3.12130 -0.00225 0.00000 -0.00331 -0.00323 3.11807 D22 -3.14056 0.00031 0.00000 -0.00400 -0.00408 3.13854 D23 0.00861 -0.00041 0.00000 -0.00418 -0.00426 0.00434 D24 -0.70884 0.00990 0.00000 0.02377 0.02386 -0.68498 D25 3.10552 -0.00323 0.00000 -0.01663 -0.01648 3.08903 D26 1.10177 0.00255 0.00000 0.03764 0.03753 1.13930 D27 2.43102 0.00887 0.00000 0.00985 0.00975 2.44077 D28 -0.03781 -0.00426 0.00000 -0.03054 -0.03059 -0.06840 D29 -2.04156 0.00152 0.00000 0.02373 0.02342 -2.01814 D30 -0.00469 0.00012 0.00000 -0.00372 -0.00382 -0.00850 D31 -3.13814 -0.00026 0.00000 -0.00191 -0.00201 -3.14015 D32 3.13884 0.00127 0.00000 0.01176 0.01186 -3.13248 D33 0.00539 0.00089 0.00000 0.01357 0.01367 0.01906 D34 0.75145 -0.01030 0.00000 -0.04777 -0.04771 0.70374 D35 -2.41920 -0.01189 0.00000 -0.06326 -0.06297 -2.48216 D36 -3.07535 0.00357 0.00000 -0.00851 -0.00869 -3.08403 D37 0.03719 0.00198 0.00000 -0.02400 -0.02394 0.01325 D38 -1.03612 -0.00032 0.00000 -0.02916 -0.02904 -1.06515 D39 2.07642 -0.00191 0.00000 -0.04465 -0.04429 2.03213 D40 1.03495 0.00426 0.00000 -0.04893 -0.04788 0.98707 D41 -1.08414 -0.00329 0.00000 -0.08649 -0.08511 -1.16925 D42 3.07175 0.00641 0.00000 -0.03529 -0.03598 3.03577 D43 0.95266 -0.00114 0.00000 -0.07285 -0.07320 0.87946 D44 -1.06181 0.00557 0.00000 -0.02769 -0.02822 -1.09003 D45 3.10228 -0.00198 0.00000 -0.06525 -0.06544 3.03684 D46 0.03219 -0.00219 0.00000 -0.00268 -0.00198 0.03021 D47 3.13076 -0.00257 0.00000 -0.02953 -0.02856 3.10220 D48 -3.07949 -0.00061 0.00000 0.01278 0.01299 -3.06650 D49 0.01908 -0.00100 0.00000 -0.01407 -0.01358 0.00550 D50 0.01745 0.00132 0.00000 0.08233 0.08406 0.10152 D51 -1.99384 0.00595 0.00000 0.10647 0.10762 -1.88622 Item Value Threshold Converged? Maximum Force 0.024899 0.000450 NO RMS Force 0.006561 0.000300 NO Maximum Displacement 0.382797 0.001800 NO RMS Displacement 0.066860 0.001200 NO Predicted change in Energy=-1.532623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549043 -1.467103 -0.431460 2 6 0 -1.354814 -0.206872 -0.396848 3 6 0 -0.836456 0.812837 0.555700 4 6 0 0.377900 0.375562 1.286612 5 6 0 0.392052 -0.958384 1.687997 6 6 0 -0.106652 -1.921521 0.806820 7 1 0 -0.864805 -2.211191 -1.174203 8 1 0 0.820361 1.116459 1.959351 9 1 0 0.821909 -1.236225 2.648685 10 1 0 -0.092440 -2.979156 1.040769 11 6 0 -1.401955 2.007798 0.766542 12 1 0 -2.289996 2.345114 0.253259 13 6 0 -2.452393 -0.061869 -1.147223 14 1 0 -2.809288 -0.815380 -1.835092 15 1 0 -3.070178 0.825886 -1.131828 16 1 0 -1.012800 2.737276 1.460342 17 16 0 1.794676 0.267080 -0.667475 18 8 0 1.746027 1.572336 -1.266939 19 8 0 1.137882 -0.860717 -1.360565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496211 0.000000 3 C 2.501044 1.488573 0.000000 4 C 2.684476 2.485068 1.483274 0.000000 5 C 2.374143 2.821859 2.434862 1.393098 0.000000 6 C 1.391238 2.438595 2.841195 2.396159 1.397430 7 H 1.097742 2.204923 3.483979 3.780372 3.367700 8 H 3.777041 3.469044 2.192593 1.094202 2.135897 9 H 3.379365 3.882391 3.365920 2.156443 1.088528 10 H 2.159224 3.368366 3.894620 3.396438 2.176501 11 C 3.773275 2.502091 1.338721 2.470334 3.586889 12 H 4.246500 2.794609 2.133570 3.473417 4.490541 13 C 2.471789 1.337448 2.505256 3.758385 4.114982 14 H 2.739277 2.134086 3.501292 4.617527 4.762478 15 H 3.479143 2.132899 2.799541 4.235668 4.808541 16 H 4.633659 3.497733 2.133762 2.746256 3.960219 17 S 2.925083 3.196429 2.952433 2.416087 3.002893 18 O 3.899174 3.679383 3.250856 3.134432 4.119398 19 O 2.019073 2.751327 3.220383 3.018858 3.139990 6 7 8 9 10 6 C 0.000000 7 H 2.140831 0.000000 8 H 3.378905 4.871570 0.000000 9 H 2.173550 4.290691 2.451593 0.000000 10 H 1.083295 2.468282 4.295470 2.541503 0.000000 11 C 4.137508 4.674921 2.675063 4.360243 5.163307 12 H 4.824686 4.982844 3.754286 5.314886 5.813543 13 C 3.574785 2.672218 4.663708 5.148697 4.343645 14 H 3.937956 2.483159 5.595012 5.785064 4.509299 15 H 4.482085 3.753572 4.977561 5.804560 5.297683 16 H 4.790885 5.608035 2.497306 4.535089 5.805231 17 S 3.252471 3.670346 2.927618 3.768703 4.125210 18 O 4.465415 4.597838 3.387274 4.906539 5.424164 19 O 2.715093 2.422657 3.877098 4.039175 3.430435 11 12 13 14 15 11 C 0.000000 12 H 1.079750 0.000000 13 C 3.008228 2.789496 0.000000 14 H 4.088939 3.823559 1.080888 0.000000 15 H 2.789927 2.198909 1.081667 1.804550 0.000000 16 H 1.079323 1.800575 4.087424 5.168039 3.821722 17 S 3.912154 4.674454 4.286718 4.871502 4.918809 18 O 3.772859 4.381515 4.506848 5.174445 4.875579 19 O 4.382206 4.963077 3.684256 3.975850 4.539242 16 17 18 19 16 H 0.000000 17 S 4.302487 0.000000 18 O 4.050466 1.437155 0.000000 19 O 5.052574 1.477727 2.509651 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623641 1.370732 -0.658893 2 6 0 1.352087 0.064541 -0.615517 3 6 0 1.007020 -0.778095 0.562082 4 6 0 0.008873 -0.153161 1.463893 5 6 0 0.151748 1.218230 1.662877 6 6 0 0.490645 2.015778 0.566575 7 1 0 0.804015 1.984499 -1.550966 8 1 0 -0.310247 -0.762579 2.314804 9 1 0 -0.039584 1.651850 2.642805 10 1 0 0.582309 3.092442 0.643511 11 6 0 1.543909 -1.977548 0.817499 12 1 0 2.277660 -2.449146 0.181053 13 6 0 2.247012 -0.264612 -1.553352 14 1 0 2.480094 0.362238 -2.402498 15 1 0 2.807015 -1.189964 -1.542154 16 1 0 1.281949 -2.577269 1.675782 17 16 0 -1.798809 -0.184070 -0.138858 18 8 0 -1.950591 -1.555516 -0.540743 19 8 0 -1.255893 0.787748 -1.110707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989185 0.9961885 0.8894528 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 345.4573183452 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999438 0.018687 0.027561 0.003800 Ang= 3.84 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) = 0.277080407772E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 1.0008 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 -0.031732913 -0.012963034 0.003810111 2 6 0.016635693 0.005105582 -0.006283387 3 6 0.011094189 -0.001406636 -0.010408832 4 6 -0.010429276 0.001603509 0.015874934 5 6 0.007092951 0.012847020 0.004216949 6 6 0.003452008 -0.006664514 -0.010032043 7 1 0.009026465 0.004500730 -0.005636363 8 1 0.003455906 0.000930059 -0.006425090 9 1 0.004759311 -0.002272613 -0.001974553 10 1 0.005438380 -0.000894532 -0.001121130 11 6 -0.000385830 0.000593019 -0.000751198 12 1 -0.000263687 -0.000197554 0.000557054 13 6 -0.000069116 -0.000424223 -0.001344468 14 1 0.000185129 0.000184361 -0.000526500 15 1 -0.000567612 -0.000301589 0.000943035 16 1 0.000276203 0.000048095 -0.000249992 17 16 -0.011824145 0.003718604 -0.007570495 18 8 0.003483180 0.000746268 0.008451518 19 8 -0.009626835 -0.005152550 0.018470451 ------------------------------------------------------------------- Cartesian Forces: Max 0.031732913 RMS 0.007869947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014478490 RMS 0.004327667 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09640 0.00085 0.00229 0.00275 0.00983 Eigenvalues --- 0.01057 0.01250 0.01728 0.01870 0.01943 Eigenvalues --- 0.02222 0.02378 0.02675 0.02774 0.03519 Eigenvalues --- 0.03851 0.04043 0.04370 0.04549 0.04937 Eigenvalues --- 0.05327 0.06621 0.08237 0.08455 0.08584 Eigenvalues --- 0.09519 0.09783 0.10541 0.10631 0.11299 Eigenvalues --- 0.13147 0.13817 0.15069 0.23148 0.23950 Eigenvalues --- 0.25028 0.26363 0.26793 0.26919 0.27040 Eigenvalues --- 0.27795 0.28049 0.28631 0.30004 0.30886 Eigenvalues --- 0.36093 0.38335 0.48286 0.64284 0.77083 Eigenvalues --- 0.77857 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.77302 0.49951 -0.21009 -0.14263 -0.12591 R12 A34 D35 D8 D24 1 0.09651 -0.08746 -0.06285 0.05848 0.05731 RFO step: Lambda0=8.962103324D-04 Lambda=-2.85644604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.08822444 RMS(Int)= 0.00456783 Iteration 2 RMS(Cart)= 0.00518366 RMS(Int)= 0.00244958 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00244954 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00244954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82743 -0.00400 0.00000 -0.02687 -0.02572 2.80171 R2 2.62906 0.00069 0.00000 0.03203 0.03278 2.66184 R3 2.07443 -0.00183 0.00000 -0.01472 -0.01472 2.05972 R4 3.81550 -0.01407 0.00000 -0.02996 -0.02947 3.78603 R5 2.81299 0.00338 0.00000 -0.00150 -0.00073 2.81226 R6 2.52741 0.00083 0.00000 0.00569 0.00569 2.53310 R7 2.80298 -0.00204 0.00000 -0.01443 -0.01493 2.78805 R8 2.52982 0.00048 0.00000 0.00459 0.00459 2.53441 R9 2.63257 -0.00133 0.00000 -0.00817 -0.00858 2.62400 R10 2.06774 -0.00192 0.00000 -0.01053 -0.01053 2.05721 R11 4.56574 -0.01147 0.00000 -0.02157 -0.02267 4.54308 R12 2.64076 0.01448 0.00000 0.03612 0.03645 2.67721 R13 2.05702 0.00072 0.00000 0.00323 0.00323 2.06025 R14 2.04713 0.00070 0.00000 -0.00009 -0.00009 2.04704 R15 2.04043 -0.00011 0.00000 -0.00025 -0.00025 2.04018 R16 2.03963 -0.00003 0.00000 0.00061 0.00061 2.04024 R17 2.04258 0.00015 0.00000 -0.00027 -0.00027 2.04231 R18 2.04406 0.00009 0.00000 -0.00015 -0.00015 2.04391 R19 2.71583 -0.00297 0.00000 -0.01739 -0.01739 2.69844 R20 2.79250 -0.00135 0.00000 -0.03452 -0.03548 2.75701 A1 2.01061 0.00598 0.00000 0.06094 0.04857 2.05918 A2 2.01714 0.00208 0.00000 0.03298 0.02366 2.04080 A3 1.77995 -0.00954 0.00000 -0.12659 -0.12449 1.65546 A4 2.06268 0.00174 0.00000 0.05294 0.04497 2.10765 A5 1.81522 -0.00568 0.00000 -0.08529 -0.08147 1.73375 A6 1.70374 -0.00030 0.00000 -0.01959 -0.01848 1.68526 A7 1.98696 0.00212 0.00000 0.02845 0.02795 2.01491 A8 2.11799 -0.00180 0.00000 -0.01246 -0.01220 2.10579 A9 2.17794 -0.00034 0.00000 -0.01615 -0.01595 2.16198 A10 1.98064 0.00207 0.00000 0.03080 0.02857 2.00922 A11 2.17141 -0.00144 0.00000 -0.01635 -0.01533 2.15608 A12 2.13101 -0.00064 0.00000 -0.01468 -0.01362 2.11739 A13 2.01815 0.00428 0.00000 0.05754 0.04793 2.06608 A14 2.02018 0.00232 0.00000 0.02330 0.01558 2.03575 A15 1.66571 -0.00775 0.00000 -0.11407 -0.11181 1.55390 A16 2.05681 0.00044 0.00000 0.04341 0.03875 2.09557 A17 1.75593 -0.00187 0.00000 -0.03803 -0.03509 1.72084 A18 1.86559 -0.00147 0.00000 -0.04579 -0.04567 1.81991 A19 2.06536 0.00035 0.00000 0.02509 0.02277 2.08813 A20 2.09752 0.00131 0.00000 0.00792 0.00854 2.10606 A21 2.11943 -0.00172 0.00000 -0.03504 -0.03447 2.08496 A22 2.03712 -0.00137 0.00000 0.01261 0.01131 2.04843 A23 2.11213 0.00158 0.00000 0.00819 0.00793 2.12006 A24 2.13180 -0.00025 0.00000 -0.02447 -0.02449 2.10731 A25 2.15484 0.00022 0.00000 0.00276 0.00276 2.15760 A26 2.15582 -0.00023 0.00000 -0.00276 -0.00277 2.15306 A27 1.97248 0.00001 0.00000 0.00002 0.00002 1.97250 A28 2.15608 0.00026 0.00000 -0.00104 -0.00104 2.15504 A29 2.15281 -0.00030 0.00000 0.00090 0.00090 2.15371 A30 1.97428 0.00005 0.00000 0.00016 0.00015 1.97443 A31 1.85118 -0.00373 0.00000 -0.03982 -0.03794 1.81324 A32 1.72438 -0.00188 0.00000 -0.02428 -0.02556 1.69882 A33 2.07427 0.00708 0.00000 0.11775 0.11730 2.19156 A34 1.96571 0.00732 0.00000 0.07380 0.07389 2.03960 D1 0.70808 -0.00916 0.00000 -0.14779 -0.14989 0.55819 D2 -2.40849 -0.00819 0.00000 -0.14062 -0.14204 -2.55053 D3 -3.07059 0.00559 0.00000 0.08351 0.08314 -2.98745 D4 0.09602 0.00656 0.00000 0.09069 0.09099 0.18701 D5 -1.24526 0.00071 0.00000 0.00252 0.00113 -1.24412 D6 1.92135 0.00168 0.00000 0.00970 0.00898 1.93033 D7 -0.74458 0.01067 0.00000 0.15518 0.15691 -0.58767 D8 2.46577 0.01140 0.00000 0.21515 0.21756 2.68334 D9 3.05149 -0.00467 0.00000 -0.07499 -0.07741 2.97407 D10 -0.02134 -0.00394 0.00000 -0.01502 -0.01676 -0.03810 D11 1.18791 -0.00143 0.00000 -0.01948 -0.01932 1.16858 D12 -1.88492 -0.00071 0.00000 0.04048 0.04133 -1.84359 D13 0.99162 -0.00182 0.00000 -0.03346 -0.03100 0.96062 D14 -1.10454 -0.00227 0.00000 -0.01528 -0.01906 -1.12360 D15 3.05579 -0.00226 0.00000 -0.03842 -0.03817 3.01762 D16 -0.00238 0.00121 0.00000 0.00297 0.00253 0.00015 D17 -3.12771 0.00188 0.00000 0.01916 0.01972 -3.10798 D18 3.11320 0.00018 0.00000 -0.00440 -0.00551 3.10769 D19 -0.01213 0.00085 0.00000 0.01179 0.01168 -0.00044 D20 -0.03091 -0.00100 0.00000 -0.00925 -0.00953 -0.04043 D21 3.11807 -0.00148 0.00000 -0.01264 -0.01291 3.10516 D22 3.13854 0.00005 0.00000 -0.00192 -0.00164 3.13690 D23 0.00434 -0.00044 0.00000 -0.00530 -0.00503 -0.00069 D24 -0.68498 0.00720 0.00000 0.13825 0.14095 -0.54403 D25 3.08903 -0.00331 0.00000 -0.06058 -0.05929 3.02974 D26 1.13930 0.00201 0.00000 0.04869 0.04897 1.18826 D27 2.44077 0.00654 0.00000 0.12245 0.12414 2.56491 D28 -0.06840 -0.00398 0.00000 -0.07637 -0.07610 -0.14450 D29 -2.01814 0.00135 0.00000 0.03290 0.03216 -1.98598 D30 -0.00850 0.00018 0.00000 0.00065 0.00029 -0.00821 D31 -3.14015 -0.00005 0.00000 -0.00177 -0.00213 3.14090 D32 -3.13248 0.00089 0.00000 0.01778 0.01814 -3.11434 D33 0.01906 0.00065 0.00000 0.01536 0.01572 0.03478 D34 0.70374 -0.00874 0.00000 -0.15321 -0.15396 0.54978 D35 -2.48216 -0.01017 0.00000 -0.20513 -0.20654 -2.68870 D36 -3.08403 0.00275 0.00000 0.04260 0.04485 -3.03919 D37 0.01325 0.00132 0.00000 -0.00933 -0.00773 0.00552 D38 -1.06515 -0.00010 0.00000 -0.01900 -0.01815 -1.08330 D39 2.03213 -0.00154 0.00000 -0.07093 -0.07073 1.96140 D40 0.98707 0.00408 0.00000 0.06715 0.06906 1.05613 D41 -1.16925 -0.00151 0.00000 -0.03729 -0.03467 -1.20392 D42 3.03577 0.00612 0.00000 0.08940 0.08976 3.12553 D43 0.87946 0.00054 0.00000 -0.01503 -0.01398 0.86548 D44 -1.09003 0.00507 0.00000 0.10028 0.09914 -0.99089 D45 3.03684 -0.00051 0.00000 -0.00416 -0.00460 3.03224 D46 0.03021 -0.00149 0.00000 -0.00328 -0.00265 0.02756 D47 3.10220 -0.00214 0.00000 -0.06256 -0.06147 3.04073 D48 -3.06650 -0.00012 0.00000 0.04817 0.04816 -3.01833 D49 0.00550 -0.00077 0.00000 -0.01112 -0.01065 -0.00516 D50 0.10152 0.00196 0.00000 0.03413 0.03516 0.13667 D51 -1.88622 0.00482 0.00000 0.05011 0.05187 -1.83435 Item Value Threshold Converged? Maximum Force 0.014478 0.000450 NO RMS Force 0.004328 0.000300 NO Maximum Displacement 0.286924 0.001800 NO RMS Displacement 0.087901 0.001200 NO Predicted change in Energy=-1.889701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652953 -1.531124 -0.383398 2 6 0 -1.358107 -0.226982 -0.391980 3 6 0 -0.824190 0.794805 0.549072 4 6 0 0.332277 0.360023 1.355467 5 6 0 0.427312 -0.980798 1.703703 6 6 0 -0.089373 -1.969752 0.830724 7 1 0 -0.924439 -2.244217 -1.161726 8 1 0 0.810049 1.118994 1.972561 9 1 0 0.973743 -1.286131 2.596341 10 1 0 0.056933 -3.022777 1.038482 11 6 0 -1.360905 2.014458 0.700964 12 1 0 -2.221092 2.362024 0.148837 13 6 0 -2.425401 -0.032325 -1.179267 14 1 0 -2.805222 -0.777617 -1.863581 15 1 0 -2.992254 0.888658 -1.196784 16 1 0 -0.971588 2.753443 1.385048 17 16 0 1.657899 0.305448 -0.649379 18 8 0 1.617190 1.651591 -1.124029 19 8 0 1.000111 -0.835792 -1.276610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482600 0.000000 3 C 2.511726 1.488184 0.000000 4 C 2.751503 2.501109 1.475373 0.000000 5 C 2.413675 2.854443 2.460121 1.388560 0.000000 6 C 1.408584 2.478294 2.874380 2.425076 1.416717 7 H 1.089954 2.202230 3.488916 3.833753 3.410887 8 H 3.835890 3.479024 2.191383 1.088627 2.151255 9 H 3.403676 3.935655 3.428435 2.158951 1.090238 10 H 2.179612 3.444565 3.948396 3.408757 2.179307 11 C 3.774678 2.493709 1.341152 2.456094 3.629705 12 H 4.230713 2.782117 2.137217 3.461743 4.539395 13 C 2.453850 1.340459 2.497033 3.766113 4.165223 14 H 2.718635 2.136107 3.495410 4.636852 4.818306 15 H 3.462553 2.136071 2.785197 4.224447 4.858098 16 H 4.646122 3.491441 2.134677 2.725693 4.000377 17 S 2.963744 3.073438 2.799379 2.404092 2.950554 18 O 3.978915 3.594067 3.081183 3.076857 4.042444 19 O 2.003481 2.591218 3.052874 2.967121 3.038321 6 7 8 9 10 6 C 0.000000 7 H 2.177734 0.000000 8 H 3.413665 4.913593 0.000000 9 H 2.171396 4.317881 2.490085 0.000000 10 H 1.083249 2.531830 4.312071 2.506672 0.000000 11 C 4.184204 4.668665 2.670554 4.465078 5.243845 12 H 4.875806 4.961485 3.749522 5.431968 5.914131 13 C 3.640153 2.673137 4.661298 5.232726 4.474728 14 H 4.007031 2.486133 5.602081 5.867714 4.653455 15 H 4.550606 3.753930 4.955332 5.903104 5.439970 16 H 4.836751 5.609358 2.488138 4.644320 5.877302 17 S 3.228033 3.664937 2.873200 3.679116 4.060670 18 O 4.455058 4.651733 3.244073 4.783868 5.381502 19 O 2.629391 2.387625 3.796634 3.899135 3.321466 11 12 13 14 15 11 C 0.000000 12 H 1.079615 0.000000 13 C 2.976196 2.745634 0.000000 14 H 4.056924 3.774702 1.080746 0.000000 15 H 2.744116 2.139204 1.081590 1.804459 0.000000 16 H 1.079647 1.800746 4.055833 5.136555 3.771786 17 S 3.722542 4.462423 4.131369 4.750449 4.718443 18 O 3.511599 4.105766 4.379631 5.099581 4.672723 19 O 4.196323 4.757528 3.519825 3.850776 4.349607 16 17 18 19 16 H 0.000000 17 S 4.128653 0.000000 18 O 3.769790 1.427953 0.000000 19 O 4.884120 1.458949 2.567322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835892 1.353345 -0.668961 2 6 0 1.360201 -0.024729 -0.513673 3 6 0 0.843644 -0.776677 0.662098 4 6 0 -0.117684 -0.039317 1.504045 5 6 0 0.010839 1.339998 1.599284 6 6 0 0.516250 2.074288 0.498164 7 1 0 1.079423 1.872631 -1.595802 8 1 0 -0.592987 -0.599570 2.307359 9 1 0 -0.355926 1.873426 2.476528 10 1 0 0.537275 3.157160 0.517542 11 6 0 1.236918 -2.019373 0.977899 12 1 0 1.955842 -2.583173 0.402707 13 6 0 2.267443 -0.511524 -1.372027 14 1 0 2.635091 0.038768 -2.226442 15 1 0 2.703605 -1.497152 -1.281811 16 1 0 0.860725 -2.562122 1.832029 17 16 0 -1.704047 -0.128703 -0.300150 18 8 0 -1.905009 -1.526633 -0.511002 19 8 0 -1.004904 0.774536 -1.207834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2728304 1.0652024 0.9259446 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6176834004 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998234 0.030391 0.043126 0.027319 Ang= 6.81 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) = 0.126534664267E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-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 -0.003966894 -0.013360101 0.025996580 2 6 0.003983792 0.003340320 -0.002018402 3 6 0.002136114 0.000163057 -0.004272704 4 6 -0.003957298 -0.008444676 0.008020003 5 6 0.001141874 0.006837501 -0.004187628 6 6 -0.005360938 0.009496572 -0.022157092 7 1 0.004404403 0.000704308 -0.001633973 8 1 0.001437131 0.000635516 -0.001492547 9 1 0.001707356 -0.000166893 -0.001566801 10 1 0.001532206 0.000818529 -0.001638159 11 6 -0.000199343 0.000292353 -0.000485105 12 1 0.000020468 0.000055988 -0.000001530 13 6 0.000175447 0.000003054 -0.000605474 14 1 0.000015670 0.000089655 -0.000106590 15 1 -0.000079847 -0.000068331 0.000124724 16 1 0.000091054 0.000040728 -0.000060893 17 16 -0.002400397 0.003436965 -0.001786179 18 8 0.002335697 0.001553438 0.002885679 19 8 -0.003016496 -0.005427982 0.004986089 ------------------------------------------------------------------- Cartesian Forces: Max 0.025996580 RMS 0.005758763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023594503 RMS 0.002959371 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09771 0.00078 0.00256 0.00288 0.00984 Eigenvalues --- 0.01068 0.01493 0.01728 0.01875 0.01947 Eigenvalues --- 0.02227 0.02535 0.02650 0.03006 0.03771 Eigenvalues --- 0.03893 0.04138 0.04384 0.04605 0.04783 Eigenvalues --- 0.05195 0.06552 0.08075 0.08454 0.08577 Eigenvalues --- 0.09457 0.09717 0.10539 0.10629 0.11111 Eigenvalues --- 0.13100 0.13749 0.15081 0.23135 0.24593 Eigenvalues --- 0.25097 0.26303 0.26793 0.26916 0.27008 Eigenvalues --- 0.27775 0.28044 0.28566 0.30166 0.31240 Eigenvalues --- 0.36024 0.38574 0.48321 0.64416 0.77082 Eigenvalues --- 0.77845 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.76395 0.49162 -0.21437 -0.14653 -0.12748 R12 A34 D35 D8 D24 1 0.10113 -0.08349 -0.07756 0.07502 0.06943 RFO step: Lambda0=7.136378101D-05 Lambda=-7.91788987D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05583564 RMS(Int)= 0.00197359 Iteration 2 RMS(Cart)= 0.00230892 RMS(Int)= 0.00075937 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00075937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80171 0.00122 0.00000 0.01630 0.01648 2.81818 R2 2.66184 -0.02359 0.00000 -0.08983 -0.08924 2.57260 R3 2.05972 -0.00039 0.00000 0.00188 0.00188 2.06159 R4 3.78603 -0.00344 0.00000 -0.07290 -0.07312 3.71291 R5 2.81226 -0.00042 0.00000 -0.00418 -0.00449 2.80777 R6 2.53310 0.00026 0.00000 -0.00072 -0.00072 2.53238 R7 2.78805 0.00064 0.00000 0.00890 0.00846 2.79651 R8 2.53441 0.00033 0.00000 0.00030 0.00030 2.53471 R9 2.62400 -0.00822 0.00000 -0.01697 -0.01720 2.60679 R10 2.05721 0.00023 0.00000 0.00381 0.00381 2.06102 R11 4.54308 -0.00364 0.00000 -0.11036 -0.11021 4.43287 R12 2.67721 0.00116 0.00000 0.01267 0.01305 2.69026 R13 2.06025 -0.00038 0.00000 -0.00035 -0.00035 2.05990 R14 2.04704 -0.00090 0.00000 0.00535 0.00535 2.05239 R15 2.04018 0.00000 0.00000 0.00068 0.00068 2.04085 R16 2.04024 0.00002 0.00000 0.00088 0.00088 2.04112 R17 2.04231 0.00000 0.00000 -0.00018 -0.00018 2.04213 R18 2.04391 -0.00002 0.00000 -0.00038 -0.00038 2.04353 R19 2.69844 0.00044 0.00000 -0.00398 -0.00398 2.69446 R20 2.75701 0.00224 0.00000 0.02079 0.02071 2.77772 A1 2.05918 0.00267 0.00000 0.03806 0.03487 2.09405 A2 2.04080 0.00024 0.00000 -0.00062 -0.00385 2.03695 A3 1.65546 -0.00160 0.00000 -0.04023 -0.03901 1.61646 A4 2.10765 -0.00073 0.00000 0.01609 0.01277 2.12042 A5 1.73375 -0.00278 0.00000 -0.07881 -0.07787 1.65588 A6 1.68526 -0.00089 0.00000 -0.01115 -0.01100 1.67426 A7 2.01491 -0.00054 0.00000 0.00063 0.00039 2.01530 A8 2.10579 0.00010 0.00000 -0.00181 -0.00169 2.10410 A9 2.16198 0.00042 0.00000 0.00146 0.00155 2.16354 A10 2.00922 -0.00167 0.00000 0.00276 0.00189 2.01111 A11 2.15608 0.00037 0.00000 -0.00051 -0.00006 2.15602 A12 2.11739 0.00128 0.00000 -0.00214 -0.00172 2.11567 A13 2.06608 -0.00020 0.00000 0.02228 0.02032 2.08640 A14 2.03575 0.00031 0.00000 0.00269 0.00210 2.03785 A15 1.55390 0.00043 0.00000 -0.00052 0.00049 1.55439 A16 2.09557 0.00149 0.00000 0.00912 0.00800 2.10357 A17 1.72084 -0.00253 0.00000 -0.05094 -0.05076 1.67008 A18 1.81991 -0.00156 0.00000 -0.02353 -0.02383 1.79608 A19 2.08813 0.00044 0.00000 0.00286 0.00186 2.08999 A20 2.10606 -0.00018 0.00000 0.00216 0.00243 2.10849 A21 2.08496 -0.00029 0.00000 -0.00770 -0.00739 2.07758 A22 2.04843 0.00331 0.00000 0.02000 0.01985 2.06827 A23 2.12006 -0.00226 0.00000 0.00201 0.00184 2.12190 A24 2.10731 -0.00104 0.00000 -0.02576 -0.02588 2.08143 A25 2.15760 0.00008 0.00000 0.00060 0.00060 2.15820 A26 2.15306 -0.00006 0.00000 -0.00037 -0.00038 2.15268 A27 1.97250 -0.00002 0.00000 -0.00024 -0.00024 1.97227 A28 2.15504 0.00011 0.00000 -0.00042 -0.00042 2.15462 A29 2.15371 -0.00007 0.00000 0.00175 0.00175 2.15545 A30 1.97443 -0.00004 0.00000 -0.00133 -0.00133 1.97310 A31 1.81324 -0.00052 0.00000 0.00317 0.00334 1.81658 A32 1.69882 -0.00314 0.00000 -0.03670 -0.03661 1.66221 A33 2.19156 0.00486 0.00000 0.06033 0.06081 2.25237 A34 2.03960 0.00221 0.00000 0.05851 0.05813 2.09773 D1 0.55819 -0.00391 0.00000 -0.07986 -0.08052 0.47767 D2 -2.55053 -0.00324 0.00000 -0.08922 -0.09003 -2.64056 D3 -2.98745 0.00143 0.00000 0.05972 0.05948 -2.92798 D4 0.18701 0.00211 0.00000 0.05036 0.04997 0.23698 D5 -1.24412 -0.00038 0.00000 0.02562 0.02611 -1.21801 D6 1.93033 0.00030 0.00000 0.01626 0.01661 1.94694 D7 -0.58767 0.00373 0.00000 0.08394 0.08485 -0.50282 D8 2.68334 0.00368 0.00000 0.11846 0.11963 2.80297 D9 2.97407 -0.00211 0.00000 -0.05748 -0.05835 2.91572 D10 -0.03810 -0.00216 0.00000 -0.02296 -0.02357 -0.06167 D11 1.16858 0.00099 0.00000 0.00227 0.00166 1.17024 D12 -1.84359 0.00095 0.00000 0.03679 0.03644 -1.80715 D13 0.96062 0.00092 0.00000 0.01488 0.01654 0.97716 D14 -1.12360 -0.00092 0.00000 0.00013 -0.00050 -1.12410 D15 3.01762 0.00075 0.00000 0.00547 0.00505 3.02267 D16 0.00015 0.00087 0.00000 0.00357 0.00285 0.00299 D17 -3.10798 0.00152 0.00000 -0.00026 -0.00086 -3.10884 D18 3.10769 0.00016 0.00000 0.01320 0.01264 3.12033 D19 -0.00044 0.00081 0.00000 0.00937 0.00894 0.00850 D20 -0.04043 -0.00048 0.00000 0.00764 0.00772 -0.03272 D21 3.10516 -0.00051 0.00000 0.00907 0.00915 3.11431 D22 3.13690 0.00028 0.00000 -0.00252 -0.00260 3.13431 D23 -0.00069 0.00024 0.00000 -0.00109 -0.00117 -0.00186 D24 -0.54403 0.00437 0.00000 0.08103 0.08079 -0.46324 D25 3.02974 0.00021 0.00000 -0.00210 -0.00218 3.02756 D26 1.18826 0.00171 0.00000 0.02432 0.02414 1.21240 D27 2.56491 0.00372 0.00000 0.08480 0.08443 2.64935 D28 -0.14450 -0.00044 0.00000 0.00167 0.00146 -0.14304 D29 -1.98598 0.00105 0.00000 0.02809 0.02778 -1.95820 D30 -0.00821 -0.00040 0.00000 -0.00022 -0.00030 -0.00851 D31 3.14090 -0.00028 0.00000 0.00270 0.00262 -3.13966 D32 -3.11434 0.00034 0.00000 -0.00437 -0.00429 -3.11863 D33 0.03478 0.00047 0.00000 -0.00145 -0.00137 0.03341 D34 0.54978 -0.00286 0.00000 -0.07612 -0.07655 0.47322 D35 -2.68870 -0.00322 0.00000 -0.10865 -0.10892 -2.79762 D36 -3.03919 0.00113 0.00000 0.00847 0.00826 -3.03092 D37 0.00552 0.00077 0.00000 -0.02406 -0.02410 -0.01858 D38 -1.08330 -0.00191 0.00000 -0.05160 -0.05179 -1.13509 D39 1.96140 -0.00228 0.00000 -0.08413 -0.08415 1.87725 D40 1.05613 0.00216 0.00000 0.06380 0.06400 1.12013 D41 -1.20392 -0.00163 0.00000 0.01224 0.01194 -1.19198 D42 3.12553 0.00187 0.00000 0.08308 0.08201 -3.07565 D43 0.86548 -0.00192 0.00000 0.03151 0.02995 0.89543 D44 -0.99089 0.00190 0.00000 0.06379 0.06422 -0.92668 D45 3.03224 -0.00189 0.00000 0.01222 0.01216 3.04440 D46 0.02756 -0.00068 0.00000 -0.00717 -0.00711 0.02045 D47 3.04073 -0.00073 0.00000 -0.03928 -0.03900 3.00173 D48 -3.01833 -0.00033 0.00000 0.02442 0.02414 -2.99419 D49 -0.00516 -0.00038 0.00000 -0.00770 -0.00774 -0.01290 D50 0.13667 0.00002 0.00000 -0.01377 -0.01476 0.12192 D51 -1.83435 0.00115 0.00000 -0.01409 -0.01408 -1.84843 Item Value Threshold Converged? Maximum Force 0.023595 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.224260 0.001800 NO RMS Displacement 0.055872 0.001200 NO Predicted change in Energy=-4.573711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706868 -1.558113 -0.339620 2 6 0 -1.390085 -0.233071 -0.378471 3 6 0 -0.842615 0.795337 0.543636 4 6 0 0.306564 0.356991 1.366553 5 6 0 0.453106 -0.980024 1.672845 6 6 0 -0.081235 -1.967809 0.797939 7 1 0 -0.948439 -2.258021 -1.140830 8 1 0 0.797661 1.120764 1.970689 9 1 0 1.074343 -1.295929 2.510984 10 1 0 0.149664 -3.014241 0.974665 11 6 0 -1.355886 2.028399 0.667026 12 1 0 -2.205555 2.382312 0.102091 13 6 0 -2.441774 -0.032214 -1.184337 14 1 0 -2.829184 -0.784265 -1.856745 15 1 0 -2.987243 0.900277 -1.232534 16 1 0 -0.954311 2.774243 1.337174 17 16 0 1.623467 0.296733 -0.573751 18 8 0 1.667683 1.654969 -1.005356 19 8 0 0.920695 -0.844412 -1.177514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491319 0.000000 3 C 2.517398 1.485808 0.000000 4 C 2.757842 2.504376 1.479848 0.000000 5 C 2.393688 2.857129 2.471014 1.379456 0.000000 6 C 1.361363 2.471102 2.877385 2.424542 1.423622 7 H 1.090947 2.208318 3.488785 3.834096 3.393284 8 H 3.844153 3.483913 2.198383 1.090645 2.149590 9 H 3.371557 3.943606 3.452330 2.152058 1.090050 10 H 2.140398 3.454955 3.960213 3.397558 2.171998 11 C 3.781220 2.491682 1.341311 2.459000 3.651675 12 H 4.238882 2.781395 2.138003 3.465765 4.565199 13 C 2.460043 1.340080 2.495604 3.769865 4.176381 14 H 2.721164 2.135443 3.493341 4.639508 4.823874 15 H 3.470027 2.136543 2.786615 4.230789 4.879832 16 H 4.652115 3.489595 2.135006 2.726495 4.023433 17 S 2.987597 3.065995 2.752948 2.345772 2.836732 18 O 4.050381 3.647961 3.072447 3.027101 3.948562 19 O 1.964789 2.520300 2.959796 2.879723 2.891639 6 7 8 9 10 6 C 0.000000 7 H 2.143617 0.000000 8 H 3.418637 4.913919 0.000000 9 H 2.172856 4.284042 2.491762 0.000000 10 H 1.086079 2.500604 4.302352 2.483527 0.000000 11 C 4.196612 4.669877 2.676023 4.511912 5.271579 12 H 4.890858 4.965670 3.755325 5.485431 5.952414 13 C 3.639793 2.680701 4.666635 5.255041 4.502147 14 H 3.999919 2.494332 5.606460 5.880169 4.675812 15 H 4.560003 3.760316 4.963341 5.944219 5.480454 16 H 4.851813 5.609298 2.490931 4.696762 5.903959 17 S 3.148920 3.669203 2.799135 3.514784 3.941097 18 O 4.408526 4.708920 3.146292 4.628660 5.293995 19 O 2.483606 2.343778 3.713251 3.719206 3.151908 11 12 13 14 15 11 C 0.000000 12 H 1.079974 0.000000 13 C 2.975369 2.746021 0.000000 14 H 4.055997 3.775337 1.080649 0.000000 15 H 2.746328 2.142123 1.081387 1.803415 0.000000 16 H 1.080113 1.801291 4.055461 5.136074 3.774648 17 S 3.662614 4.412234 4.123980 4.758228 4.696479 18 O 3.475382 4.093585 4.445926 5.186187 4.721176 19 O 4.103436 4.671464 3.459178 3.811373 4.280064 16 17 18 19 16 H 0.000000 17 S 4.053965 0.000000 18 O 3.689860 1.425847 0.000000 19 O 4.788942 1.469909 2.614294 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923089 1.401369 -0.533315 2 6 0 1.417536 0.000079 -0.407056 3 6 0 0.790376 -0.803792 0.673725 4 6 0 -0.239441 -0.097971 1.468233 5 6 0 -0.185950 1.275559 1.584218 6 6 0 0.425463 2.047950 0.556460 7 1 0 1.210269 1.943234 -1.435576 8 1 0 -0.793472 -0.694061 2.194340 9 1 0 -0.709233 1.788480 2.391247 10 1 0 0.348740 3.130815 0.589377 11 6 0 1.138546 -2.068516 0.953663 12 1 0 1.898451 -2.613635 0.413540 13 6 0 2.384010 -0.456748 -1.215171 14 1 0 2.829946 0.133205 -2.003143 15 1 0 2.794723 -1.454940 -1.149410 16 1 0 0.679307 -2.650682 1.739046 17 16 0 -1.646176 -0.118208 -0.408821 18 8 0 -1.898471 -1.502653 -0.638381 19 8 0 -0.831741 0.817820 -1.196971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967566 1.0916028 0.9299481 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 349.1980878309 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999103 -0.017025 0.038761 -0.000759 Ang= -4.85 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) = 0.995431687113E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 -0.017101573 0.006937576 -0.015315837 2 6 0.000257814 -0.001234453 -0.001075147 3 6 0.000872356 0.000421515 0.000041912 4 6 -0.001829087 -0.000506208 0.003719037 5 6 -0.000291021 -0.000788540 -0.000038712 6 6 0.011590407 -0.006336851 0.021113380 7 1 -0.000047187 -0.000147575 -0.001308399 8 1 -0.000611188 0.000486640 -0.000127795 9 1 0.000226103 -0.000250096 -0.000293316 10 1 0.000488836 -0.000451608 0.000148153 11 6 0.000167562 0.000034658 -0.000234161 12 1 0.000093042 -0.000028265 -0.000016989 13 6 0.000257232 -0.000012587 -0.000226244 14 1 -0.000030992 0.000018190 0.000041943 15 1 0.000068247 -0.000030002 0.000002359 16 1 -0.000039369 -0.000055355 -0.000002048 17 16 -0.002985050 -0.004898419 -0.006543086 18 8 0.000748458 0.000820286 0.000826056 19 8 0.008165410 0.006021094 -0.000711106 ------------------------------------------------------------------- Cartesian Forces: Max 0.021113380 RMS 0.004958745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022328012 RMS 0.002501382 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09645 -0.00050 0.00169 0.00265 0.00956 Eigenvalues --- 0.00993 0.01398 0.01722 0.01869 0.01939 Eigenvalues --- 0.02169 0.02448 0.02610 0.02992 0.03538 Eigenvalues --- 0.03830 0.03968 0.04361 0.04567 0.04685 Eigenvalues --- 0.05081 0.06486 0.07970 0.08453 0.08574 Eigenvalues --- 0.09594 0.09653 0.10536 0.10628 0.10964 Eigenvalues --- 0.13080 0.13728 0.15100 0.23144 0.24825 Eigenvalues --- 0.25732 0.26551 0.26796 0.26913 0.26988 Eigenvalues --- 0.27764 0.28051 0.28546 0.30155 0.33021 Eigenvalues --- 0.36025 0.40441 0.48342 0.64354 0.77082 Eigenvalues --- 0.77839 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.75454 0.47231 -0.21408 -0.16034 -0.12707 R12 D35 D8 D24 D34 1 0.10580 -0.09661 0.09634 0.08290 -0.08023 RFO step: Lambda0=1.542088526D-04 Lambda=-3.14261376D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.10723941 RMS(Int)= 0.01659313 Iteration 2 RMS(Cart)= 0.01904039 RMS(Int)= 0.00256023 Iteration 3 RMS(Cart)= 0.00055716 RMS(Int)= 0.00250339 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00250339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81818 -0.00181 0.00000 -0.03656 -0.03829 2.77989 R2 2.57260 0.02233 0.00000 0.14488 0.14680 2.71940 R3 2.06159 0.00107 0.00000 -0.00307 -0.00307 2.05852 R4 3.71291 0.00596 0.00000 -0.02629 -0.02476 3.68816 R5 2.80777 0.00131 0.00000 -0.00665 -0.00936 2.79841 R6 2.53238 -0.00013 0.00000 0.00273 0.00273 2.53511 R7 2.79651 0.00097 0.00000 0.00166 0.00102 2.79753 R8 2.53471 -0.00015 0.00000 0.00166 0.00166 2.53637 R9 2.60679 0.00129 0.00000 0.00588 0.00453 2.61132 R10 2.06102 -0.00001 0.00000 0.00864 0.00864 2.06966 R11 4.43287 0.00387 0.00000 -0.19203 -0.19210 4.24077 R12 2.69026 -0.00271 0.00000 -0.02235 -0.02178 2.66848 R13 2.05990 -0.00002 0.00000 0.00203 0.00203 2.06193 R14 2.05239 0.00056 0.00000 -0.00546 -0.00546 2.04693 R15 2.04085 -0.00007 0.00000 -0.00026 -0.00026 2.04060 R16 2.04112 -0.00005 0.00000 0.00092 0.00092 2.04204 R17 2.04213 -0.00003 0.00000 -0.00006 -0.00006 2.04207 R18 2.04353 -0.00006 0.00000 0.00034 0.00034 2.04386 R19 2.69446 0.00055 0.00000 0.00352 0.00352 2.69798 R20 2.77772 -0.00525 0.00000 -0.00121 0.00082 2.77855 A1 2.09405 -0.00074 0.00000 -0.00293 -0.00228 2.09177 A2 2.03695 0.00015 0.00000 0.03248 0.03054 2.06749 A3 1.61646 -0.00060 0.00000 -0.05496 -0.05646 1.56000 A4 2.12042 0.00080 0.00000 -0.01000 -0.01158 2.10884 A5 1.65588 -0.00025 0.00000 -0.01840 -0.02131 1.63456 A6 1.67426 0.00003 0.00000 0.00032 0.00437 1.67862 A7 2.01530 -0.00050 0.00000 -0.00274 -0.00500 2.01030 A8 2.10410 0.00018 0.00000 0.00717 0.00769 2.11178 A9 2.16354 0.00032 0.00000 -0.00329 -0.00284 2.16069 A10 2.01111 0.00155 0.00000 0.01935 0.01882 2.02993 A11 2.15602 -0.00082 0.00000 -0.01067 -0.01100 2.14502 A12 2.11567 -0.00073 0.00000 -0.00736 -0.00764 2.10803 A13 2.08640 0.00216 0.00000 0.03304 0.03433 2.12074 A14 2.03785 -0.00050 0.00000 -0.04372 -0.04587 1.99198 A15 1.55439 -0.00255 0.00000 0.04178 0.04147 1.59587 A16 2.10357 -0.00155 0.00000 0.01010 0.01156 2.11513 A17 1.67008 0.00180 0.00000 -0.04696 -0.05169 1.61839 A18 1.79608 0.00057 0.00000 0.01082 0.01568 1.81176 A19 2.08999 0.00068 0.00000 -0.00733 -0.01076 2.07923 A20 2.10849 -0.00007 0.00000 -0.00112 0.00038 2.10888 A21 2.07758 -0.00062 0.00000 0.00464 0.00575 2.08333 A22 2.06827 -0.00288 0.00000 -0.00577 -0.00603 2.06224 A23 2.12190 0.00165 0.00000 -0.02422 -0.02429 2.09761 A24 2.08143 0.00116 0.00000 0.02478 0.02418 2.10561 A25 2.15820 -0.00003 0.00000 0.00202 0.00202 2.16021 A26 2.15268 0.00001 0.00000 -0.00062 -0.00062 2.15206 A27 1.97227 0.00002 0.00000 -0.00140 -0.00140 1.97087 A28 2.15462 0.00005 0.00000 -0.00001 -0.00002 2.15460 A29 2.15545 -0.00006 0.00000 -0.00042 -0.00043 2.15502 A30 1.97310 0.00001 0.00000 0.00047 0.00045 1.97355 A31 1.81658 -0.00055 0.00000 -0.02361 -0.02193 1.79465 A32 1.66221 0.00194 0.00000 -0.00138 -0.01194 1.65027 A33 2.25237 -0.00022 0.00000 0.06645 0.07153 2.32390 A34 2.09773 -0.00083 0.00000 0.04954 0.03697 2.13469 D1 0.47767 -0.00072 0.00000 0.01638 0.01674 0.49442 D2 -2.64056 -0.00096 0.00000 -0.03540 -0.03631 -2.67687 D3 -2.92798 0.00026 0.00000 0.09447 0.09664 -2.83134 D4 0.23698 0.00002 0.00000 0.04269 0.04359 0.28057 D5 -1.21801 0.00001 0.00000 0.07035 0.07430 -1.14371 D6 1.94694 -0.00023 0.00000 0.01856 0.02125 1.96819 D7 -0.50282 0.00038 0.00000 0.02159 0.02041 -0.48241 D8 2.80297 0.00078 0.00000 0.05588 0.05605 2.85902 D9 2.91572 -0.00053 0.00000 -0.06689 -0.06794 2.84778 D10 -0.06167 -0.00013 0.00000 -0.03260 -0.03230 -0.09397 D11 1.17024 -0.00057 0.00000 -0.05361 -0.05769 1.11256 D12 -1.80715 -0.00017 0.00000 -0.01932 -0.02204 -1.82919 D13 0.97716 -0.00060 0.00000 0.22657 0.22828 1.20544 D14 -1.12410 0.00025 0.00000 0.23832 0.23737 -0.88673 D15 3.02267 -0.00052 0.00000 0.25173 0.25213 -3.00838 D16 0.00299 -0.00051 0.00000 -0.07895 -0.07860 -0.07561 D17 -3.10884 -0.00073 0.00000 -0.12919 -0.13027 3.04407 D18 3.12033 -0.00027 0.00000 -0.02503 -0.02372 3.09661 D19 0.00850 -0.00049 0.00000 -0.07526 -0.07539 -0.06690 D20 -0.03272 0.00016 0.00000 0.04659 0.04728 0.01456 D21 3.11431 0.00015 0.00000 0.03605 0.03673 -3.13214 D22 3.13431 -0.00009 0.00000 -0.00980 -0.01049 3.12382 D23 -0.00186 -0.00010 0.00000 -0.02034 -0.02103 -0.02288 D24 -0.46324 -0.00073 0.00000 0.08600 0.08593 -0.37731 D25 3.02756 -0.00074 0.00000 0.08610 0.08428 3.11185 D26 1.21240 -0.00001 0.00000 0.05714 0.05234 1.26474 D27 2.64935 -0.00051 0.00000 0.13489 0.13635 2.78570 D28 -0.14304 -0.00053 0.00000 0.13499 0.13471 -0.00833 D29 -1.95820 0.00020 0.00000 0.10603 0.10276 -1.85543 D30 -0.00851 0.00008 0.00000 0.01499 0.01538 0.00686 D31 -3.13966 0.00010 0.00000 0.01536 0.01575 -3.12391 D32 -3.11863 -0.00019 0.00000 -0.03858 -0.03897 3.12559 D33 0.03341 -0.00017 0.00000 -0.03821 -0.03859 -0.00519 D34 0.47322 -0.00060 0.00000 -0.05960 -0.05891 0.41431 D35 -2.79762 -0.00077 0.00000 -0.09358 -0.09484 -2.89246 D36 -3.03092 -0.00033 0.00000 -0.07032 -0.06822 -3.09915 D37 -0.01858 -0.00050 0.00000 -0.10430 -0.10415 -0.12273 D38 -1.13509 0.00107 0.00000 -0.08507 -0.08006 -1.21515 D39 1.87725 0.00090 0.00000 -0.11905 -0.11599 1.76126 D40 1.12013 0.00016 0.00000 0.25335 0.25155 1.37168 D41 -1.19198 -0.00023 0.00000 0.18985 0.18653 -1.00545 D42 -3.07565 0.00214 0.00000 0.28920 0.28717 -2.78847 D43 0.89543 0.00175 0.00000 0.22571 0.22215 1.11758 D44 -0.92668 0.00125 0.00000 0.28691 0.28606 -0.64062 D45 3.04440 0.00086 0.00000 0.22342 0.22103 -3.01775 D46 0.02045 0.00015 0.00000 -0.00172 -0.00143 0.01902 D47 3.00173 -0.00018 0.00000 -0.03983 -0.04192 2.95982 D48 -2.99419 0.00028 0.00000 0.03207 0.03434 -2.95985 D49 -0.01290 -0.00005 0.00000 -0.00605 -0.00615 -0.01905 D50 0.12192 0.00151 0.00000 -0.23633 -0.24216 -0.12024 D51 -1.84843 0.00057 0.00000 -0.23230 -0.23229 -2.08071 Item Value Threshold Converged? Maximum Force 0.022328 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.650291 0.001800 NO RMS Displacement 0.120705 0.001200 NO Predicted change in Energy=-2.733316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764981 -1.561270 -0.364405 2 6 0 -1.465687 -0.267825 -0.360304 3 6 0 -0.873974 0.766552 0.518825 4 6 0 0.275691 0.342255 1.349363 5 6 0 0.496732 -0.988014 1.651088 6 6 0 -0.032998 -1.983019 0.800577 7 1 0 -0.956614 -2.252852 -1.183925 8 1 0 0.703820 1.141793 1.963318 9 1 0 1.194869 -1.274098 2.439326 10 1 0 0.260874 -3.019453 0.913448 11 6 0 -1.320657 2.031590 0.559093 12 1 0 -2.144809 2.396378 -0.035679 13 6 0 -2.540100 -0.061688 -1.136725 14 1 0 -2.957747 -0.815938 -1.788190 15 1 0 -3.080035 0.874814 -1.171648 16 1 0 -0.883726 2.795431 1.186260 17 16 0 1.618763 0.268897 -0.446980 18 8 0 1.936865 1.644126 -0.661237 19 8 0 0.783702 -0.695750 -1.177760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471056 0.000000 3 C 2.492133 1.480854 0.000000 4 C 2.764671 2.515464 1.480389 0.000000 5 C 2.445967 2.900942 2.497871 1.381852 0.000000 6 C 1.439047 2.518359 2.889077 2.409015 1.412097 7 H 1.089322 2.208583 3.467418 3.830236 3.427730 8 H 3.857748 3.477500 2.171820 1.095215 2.162511 9 H 3.432839 3.991124 3.483201 2.155343 1.091126 10 H 2.193533 3.489257 3.972083 3.389886 2.174048 11 C 3.751035 2.480652 1.342188 2.454935 3.689630 12 H 4.204160 2.768495 2.139819 3.463608 4.612704 13 C 2.448728 1.341523 2.490542 3.777894 4.225202 14 H 2.718622 2.136710 3.488367 4.651965 4.877671 15 H 3.456244 2.137761 2.781389 4.230841 4.922524 16 H 4.625960 3.480528 2.135864 2.718257 4.054157 17 S 3.006420 3.131998 2.719223 2.244119 2.690849 18 O 4.202694 3.914521 3.172302 2.914941 3.788006 19 O 1.951688 2.431276 2.786506 2.778828 2.858348 6 7 8 9 10 6 C 0.000000 7 H 2.205477 0.000000 8 H 3.414574 4.917906 0.000000 9 H 2.166961 4.326059 2.510825 0.000000 10 H 1.083188 2.543409 4.314441 2.499383 0.000000 11 C 4.222968 4.639729 2.619560 4.559684 5.304700 12 H 4.933374 4.934128 3.699278 5.545402 6.001614 13 C 3.705430 2.703859 4.645605 5.311127 4.560377 14 H 4.076512 2.536610 5.595856 5.943570 4.744876 15 H 4.619666 3.780392 4.921062 5.994311 5.538467 16 H 4.868888 5.577477 2.420463 4.738333 5.932741 17 S 3.058731 3.678977 2.721875 3.300194 3.808920 18 O 4.378749 4.881789 2.942962 4.322046 5.199764 19 O 2.497574 2.335230 3.639962 3.686035 3.169558 11 12 13 14 15 11 C 0.000000 12 H 1.079838 0.000000 13 C 2.957135 2.722250 0.000000 14 H 4.037105 3.748485 1.080615 0.000000 15 H 2.725621 2.116656 1.081566 1.803807 0.000000 16 H 1.080602 1.800752 4.037693 5.117705 3.751303 17 S 3.572039 4.342789 4.228614 4.890824 4.792805 18 O 3.500112 4.197293 4.814468 5.592778 5.101142 19 O 3.857897 4.409284 3.383988 3.792823 4.170752 16 17 18 19 16 H 0.000000 17 S 3.913221 0.000000 18 O 3.562932 1.427708 0.000000 19 O 4.534011 1.470344 2.659249 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 1.099984 1.356932 -0.431468 2 6 0 1.537064 -0.036665 -0.255817 3 6 0 0.708861 -0.845089 0.668011 4 6 0 -0.382249 -0.129719 1.367494 5 6 0 -0.359461 1.242585 1.528047 6 6 0 0.398831 2.027074 0.631617 7 1 0 1.466869 1.911158 -1.294516 8 1 0 -0.990095 -0.766907 2.018654 9 1 0 -1.032474 1.734472 2.232076 10 1 0 0.304252 3.106112 0.626249 11 6 0 0.900527 -2.159876 0.857930 12 1 0 1.670991 -2.731862 0.362685 13 6 0 2.593442 -0.519239 -0.927288 14 1 0 3.184398 0.071731 -1.612308 15 1 0 2.943963 -1.538287 -0.835293 16 1 0 0.290193 -2.759170 1.518263 17 16 0 -1.583209 0.003949 -0.523511 18 8 0 -2.147742 -1.302789 -0.633460 19 8 0 -0.538351 0.714484 -1.275390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3752585 1.0746003 0.9063024 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 349.7155497859 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998470 -0.008783 0.046508 0.028599 Ang= -6.34 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) = 0.156203194200E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-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 0.030658035 -0.010729395 0.031681662 2 6 -0.005408735 0.002135458 -0.001017760 3 6 -0.000941803 0.003725436 0.003154026 4 6 -0.000389379 0.009313447 0.002929826 5 6 -0.006412992 -0.013139023 -0.002718265 6 6 -0.016801449 0.011931222 -0.028587326 7 1 -0.000687475 -0.000829057 0.002370626 8 1 0.001211403 -0.001788980 0.001371298 9 1 -0.002255397 -0.000130345 0.001513425 10 1 -0.002407849 0.000877900 0.000051704 11 6 -0.000428466 0.000776061 0.000762732 12 1 -0.000085526 -0.000066183 0.000109476 13 6 -0.001473405 -0.000596705 0.000190727 14 1 0.000114673 0.000137107 -0.000066296 15 1 0.000003596 -0.000199929 0.000048549 16 1 -0.000167227 0.000058610 0.000044683 17 16 0.003062047 0.004780644 -0.008031503 18 8 -0.001678350 -0.001360367 -0.000471071 19 8 0.004088298 -0.004895901 -0.003336514 ------------------------------------------------------------------- Cartesian Forces: Max 0.031681662 RMS 0.008230913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036617970 RMS 0.004313500 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09576 -0.00575 0.00260 0.00513 0.00986 Eigenvalues --- 0.01046 0.01630 0.01721 0.01872 0.01941 Eigenvalues --- 0.02217 0.02483 0.02793 0.03008 0.03700 Eigenvalues --- 0.03790 0.04182 0.04366 0.04554 0.04647 Eigenvalues --- 0.05056 0.06447 0.07893 0.08452 0.08572 Eigenvalues --- 0.09520 0.09580 0.10533 0.10627 0.10872 Eigenvalues --- 0.13113 0.13642 0.15104 0.23180 0.24813 Eigenvalues --- 0.25753 0.26764 0.26821 0.26891 0.26949 Eigenvalues --- 0.27762 0.28061 0.28532 0.30127 0.33964 Eigenvalues --- 0.35959 0.41017 0.48341 0.64403 0.77078 Eigenvalues --- 0.77825 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.75228 0.45396 -0.21646 -0.15381 -0.12601 D35 R12 D8 D42 D44 1 -0.10502 0.10207 0.10182 0.09756 0.09690 RFO step: Lambda0=6.006674506D-04 Lambda=-1.17262567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.05816541 RMS(Int)= 0.00195232 Iteration 2 RMS(Cart)= 0.00246212 RMS(Int)= 0.00074728 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00074728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77989 0.00678 0.00000 0.02649 0.02640 2.80629 R2 2.71940 -0.03662 0.00000 -0.07898 -0.07789 2.64151 R3 2.05852 -0.00114 0.00000 0.00580 0.00580 2.06432 R4 3.68816 0.00262 0.00000 -0.15354 -0.15332 3.53484 R5 2.79841 0.00137 0.00000 0.00128 0.00149 2.79990 R6 2.53511 0.00088 0.00000 -0.00341 -0.00341 2.53170 R7 2.79753 -0.00081 0.00000 -0.00249 -0.00230 2.79523 R8 2.53637 0.00098 0.00000 -0.00014 -0.00014 2.53622 R9 2.61132 0.00686 0.00000 0.02923 0.02883 2.64015 R10 2.06966 -0.00006 0.00000 -0.00537 -0.00537 2.06429 R11 4.24077 0.00817 0.00000 0.19030 0.18960 4.43037 R12 2.66848 -0.00452 0.00000 -0.00238 -0.00166 2.66682 R13 2.06193 -0.00032 0.00000 -0.00236 -0.00236 2.05957 R14 2.04693 -0.00149 0.00000 0.00141 0.00141 2.04834 R15 2.04060 -0.00002 0.00000 -0.00037 -0.00037 2.04023 R16 2.04204 0.00000 0.00000 -0.00050 -0.00050 2.04154 R17 2.04207 -0.00010 0.00000 -0.00062 -0.00062 2.04145 R18 2.04386 -0.00018 0.00000 -0.00068 -0.00068 2.04318 R19 2.69798 -0.00161 0.00000 -0.00776 -0.00776 2.69022 R20 2.77855 0.00011 0.00000 0.01753 0.01672 2.79526 A1 2.09177 0.00280 0.00000 0.00338 0.00083 2.09259 A2 2.06749 -0.00070 0.00000 -0.02061 -0.02142 2.04607 A3 1.56000 0.00120 0.00000 0.00591 0.00430 1.56430 A4 2.10884 -0.00290 0.00000 0.00098 -0.00011 2.10873 A5 1.63456 0.00547 0.00000 0.11474 0.11583 1.75039 A6 1.67862 -0.00224 0.00000 -0.03500 -0.03543 1.64319 A7 2.01030 -0.00061 0.00000 -0.01256 -0.01287 1.99743 A8 2.11178 -0.00028 0.00000 0.00163 0.00172 2.11350 A9 2.16069 0.00092 0.00000 0.01142 0.01150 2.17219 A10 2.02993 -0.00449 0.00000 -0.01019 -0.01012 2.01981 A11 2.14502 0.00250 0.00000 0.00293 0.00285 2.14787 A12 2.10803 0.00200 0.00000 0.00699 0.00690 2.11493 A13 2.12074 -0.00391 0.00000 -0.01214 -0.01293 2.10780 A14 1.99198 0.00042 0.00000 0.00935 0.00956 2.00154 A15 1.59587 0.00191 0.00000 -0.03468 -0.03357 1.56229 A16 2.11513 0.00281 0.00000 -0.00453 -0.00414 2.11099 A17 1.61839 -0.00100 0.00000 0.00009 -0.00204 1.61635 A18 1.81176 0.00064 0.00000 0.05406 0.05450 1.86626 A19 2.07923 -0.00036 0.00000 -0.00240 -0.00313 2.07609 A20 2.10888 0.00050 0.00000 -0.00240 -0.00205 2.10683 A21 2.08333 -0.00018 0.00000 0.00463 0.00498 2.08831 A22 2.06224 0.00473 0.00000 -0.00262 -0.00212 2.06012 A23 2.09761 -0.00319 0.00000 0.00835 0.00764 2.10525 A24 2.10561 -0.00129 0.00000 0.00247 0.00178 2.10739 A25 2.16021 -0.00013 0.00000 -0.00095 -0.00096 2.15926 A26 2.15206 0.00020 0.00000 0.00038 0.00037 2.15243 A27 1.97087 -0.00007 0.00000 0.00062 0.00062 1.97149 A28 2.15460 0.00001 0.00000 0.00090 0.00090 2.15550 A29 2.15502 0.00004 0.00000 -0.00081 -0.00081 2.15422 A30 1.97355 -0.00005 0.00000 -0.00010 -0.00010 1.97345 A31 1.79465 -0.00063 0.00000 0.00721 0.00885 1.80350 A32 1.65027 -0.00055 0.00000 -0.00402 -0.00741 1.64286 A33 2.32390 0.00313 0.00000 -0.00122 -0.00018 2.32372 A34 2.13469 -0.00302 0.00000 -0.02210 -0.02499 2.10970 D1 0.49442 0.00375 0.00000 0.09084 0.09130 0.58572 D2 -2.67687 0.00457 0.00000 0.10872 0.10896 -2.56791 D3 -2.83134 -0.00141 0.00000 -0.00726 -0.00634 -2.83768 D4 0.28057 -0.00059 0.00000 0.01062 0.01131 0.29188 D5 -1.14371 -0.00334 0.00000 -0.04498 -0.04509 -1.18880 D6 1.96819 -0.00252 0.00000 -0.02710 -0.02744 1.94076 D7 -0.48241 -0.00274 0.00000 -0.04186 -0.04150 -0.52391 D8 2.85902 -0.00407 0.00000 -0.08776 -0.08783 2.77119 D9 2.84778 0.00228 0.00000 0.06090 0.06198 2.90975 D10 -0.09397 0.00095 0.00000 0.01500 0.01564 -0.07833 D11 1.11256 0.00202 0.00000 0.03128 0.03125 1.14380 D12 -1.82919 0.00069 0.00000 -0.01462 -0.01509 -1.84428 D13 1.20544 0.00130 0.00000 0.11156 0.11264 1.31808 D14 -0.88673 -0.00172 0.00000 0.10500 0.10415 -0.78258 D15 -3.00838 0.00063 0.00000 0.08987 0.09018 -2.91820 D16 -0.07561 0.00053 0.00000 -0.06299 -0.06281 -0.13841 D17 3.04407 0.00111 0.00000 -0.07725 -0.07709 2.96698 D18 3.09661 -0.00030 0.00000 -0.08123 -0.08093 3.01568 D19 -0.06690 0.00029 0.00000 -0.09549 -0.09522 -0.16211 D20 0.01456 -0.00057 0.00000 -0.01391 -0.01391 0.00065 D21 -3.13214 -0.00051 0.00000 -0.01474 -0.01475 3.13630 D22 3.12382 0.00030 0.00000 0.00513 0.00513 3.12895 D23 -0.02288 0.00035 0.00000 0.00429 0.00430 -0.01859 D24 -0.37731 0.00012 0.00000 0.01047 0.01099 -0.36632 D25 3.11185 0.00153 0.00000 0.03321 0.03348 -3.13786 D26 1.26474 -0.00014 0.00000 -0.01164 -0.01231 1.25243 D27 2.78570 -0.00046 0.00000 0.02445 0.02503 2.81073 D28 -0.00833 0.00096 0.00000 0.04720 0.04752 0.03919 D29 -1.85543 -0.00072 0.00000 0.00235 0.00173 -1.85370 D30 0.00686 -0.00014 0.00000 0.00856 0.00864 0.01550 D31 -3.12391 -0.00037 0.00000 0.00259 0.00267 -3.12124 D32 3.12559 0.00039 0.00000 -0.00653 -0.00661 3.11898 D33 -0.00519 0.00016 0.00000 -0.01250 -0.01258 -0.01777 D34 0.41431 0.00313 0.00000 0.04503 0.04510 0.45941 D35 -2.89246 0.00284 0.00000 0.04425 0.04421 -2.84825 D36 -3.09915 0.00102 0.00000 0.02324 0.02372 -3.07542 D37 -0.12273 0.00073 0.00000 0.02247 0.02283 -0.09990 D38 -1.21515 0.00183 0.00000 0.08677 0.08654 -1.12862 D39 1.76126 0.00153 0.00000 0.08599 0.08565 1.84691 D40 1.37168 -0.00075 0.00000 0.05066 0.05050 1.42218 D41 -1.00545 -0.00370 0.00000 0.05110 0.05066 -0.95480 D42 -2.78847 -0.00459 0.00000 0.03602 0.03546 -2.75301 D43 1.11758 -0.00754 0.00000 0.03646 0.03562 1.15320 D44 -0.64062 -0.00182 0.00000 0.04300 0.04320 -0.59741 D45 -3.01775 -0.00477 0.00000 0.04344 0.04336 -2.97439 D46 0.01902 -0.00062 0.00000 -0.02655 -0.02680 -0.00778 D47 2.95982 0.00050 0.00000 0.02026 0.02029 2.98011 D48 -2.95985 -0.00039 0.00000 -0.02513 -0.02525 -2.98510 D49 -0.01905 0.00072 0.00000 0.02169 0.02184 0.00279 D50 -0.12024 -0.00080 0.00000 -0.10796 -0.10762 -0.22786 D51 -2.08071 -0.00079 0.00000 -0.11363 -0.11261 -2.19333 Item Value Threshold Converged? Maximum Force 0.036618 0.000450 NO RMS Force 0.004313 0.000300 NO Maximum Displacement 0.187258 0.001800 NO RMS Displacement 0.058370 0.001200 NO Predicted change in Energy=-6.062225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681410 -1.528230 -0.383096 2 6 0 -1.446486 -0.255793 -0.353793 3 6 0 -0.872086 0.784746 0.530855 4 6 0 0.255793 0.351095 1.383962 5 6 0 0.453362 -1.001081 1.674640 6 6 0 -0.022209 -1.971494 0.767075 7 1 0 -0.876682 -2.209870 -1.214091 8 1 0 0.663666 1.130417 2.031712 9 1 0 1.095776 -1.304690 2.501057 10 1 0 0.242100 -3.016189 0.883984 11 6 0 -1.303425 2.055602 0.542475 12 1 0 -2.108566 2.420888 -0.077160 13 6 0 -2.552545 -0.096314 -1.092738 14 1 0 -2.951714 -0.862250 -1.741607 15 1 0 -3.140519 0.811031 -1.096690 16 1 0 -0.875608 2.821854 1.172518 17 16 0 1.628123 0.253830 -0.514379 18 8 0 2.020872 1.608795 -0.705325 19 8 0 0.721544 -0.650419 -1.254955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485024 0.000000 3 C 2.494298 1.481641 0.000000 4 C 2.744578 2.507162 1.479175 0.000000 5 C 2.408293 2.877398 2.500848 1.397107 0.000000 6 C 1.397828 2.495705 2.893951 2.419144 1.411220 7 H 1.092390 2.209798 3.465917 3.819807 3.402199 8 H 3.835222 3.473464 2.174992 1.092375 2.171408 9 H 3.395099 3.964019 3.481368 2.166817 1.089880 10 H 2.161570 3.464564 3.976584 3.404228 2.174954 11 C 3.753324 2.483206 1.342112 2.458579 3.702893 12 H 4.210214 2.771190 2.139047 3.465417 4.619757 13 C 2.460715 1.339716 2.497251 3.771072 4.184790 14 H 2.728252 2.135305 3.493070 4.639989 4.825408 15 H 3.468224 2.135359 2.792021 4.230853 4.886717 16 H 4.623947 3.482447 2.135779 2.725698 4.078373 17 S 2.920089 3.120693 2.761418 2.344451 2.783284 18 O 4.152961 3.952573 3.252138 3.010387 3.864295 19 O 1.870554 2.380794 2.790783 2.860741 2.962670 6 7 8 9 10 6 C 0.000000 7 H 2.170707 0.000000 8 H 3.419296 4.905652 0.000000 9 H 2.168227 4.302589 2.517291 0.000000 10 H 1.083934 2.510726 4.323117 2.504579 0.000000 11 C 4.231958 4.632697 2.635003 4.569877 5.313035 12 H 4.935447 4.924842 3.714555 5.549319 6.000936 13 C 3.657569 2.700066 4.648770 5.261728 4.499238 14 H 4.013217 2.529843 5.592819 5.880317 4.661934 15 H 4.576017 3.776848 4.935658 5.946953 5.478394 16 H 4.885577 5.569035 2.443059 4.762325 5.951073 17 S 3.052505 3.582383 2.860273 3.435874 3.817002 18 O 4.377283 4.820463 3.092284 4.430020 5.203884 19 O 2.527255 2.233358 3.738570 3.830893 3.225182 11 12 13 14 15 11 C 0.000000 12 H 1.079644 0.000000 13 C 2.977409 2.750422 0.000000 14 H 4.055583 3.776278 1.080289 0.000000 15 H 2.758755 2.167027 1.081205 1.803174 0.000000 16 H 1.080335 1.800737 4.056995 5.135657 3.784513 17 S 3.599625 4.341675 4.234983 4.870999 4.836270 18 O 3.578769 4.255155 4.896287 5.648589 5.237323 19 O 3.828029 4.339314 3.324606 3.711405 4.132362 16 17 18 19 16 H 0.000000 17 S 3.963463 0.000000 18 O 3.658880 1.423601 0.000000 19 O 4.527714 1.479190 2.663530 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 1.011787 1.335119 -0.466094 2 6 0 1.509628 -0.053621 -0.296239 3 6 0 0.729503 -0.871758 0.661528 4 6 0 -0.301128 -0.145876 1.435383 5 6 0 -0.231038 1.240363 1.594556 6 6 0 0.438639 2.007200 0.617296 7 1 0 1.348630 1.882334 -1.349502 8 1 0 -0.863333 -0.764421 2.138668 9 1 0 -0.811217 1.741764 2.369042 10 1 0 0.384716 3.089722 0.629596 11 6 0 0.900767 -2.195344 0.803134 12 1 0 1.625601 -2.768921 0.245231 13 6 0 2.571642 -0.496689 -0.982283 14 1 0 3.122683 0.110388 -1.685729 15 1 0 2.968533 -1.497655 -0.884558 16 1 0 0.321825 -2.798930 1.486972 17 16 0 -1.602730 0.035268 -0.506128 18 8 0 -2.253252 -1.228592 -0.584362 19 8 0 -0.525817 0.669225 -1.297557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3648020 1.0555142 0.9078173 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 349.1538375381 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.003942 -0.016117 0.006697 Ang= -2.05 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) = 0.131843232398E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 0.001238368 0.000005676 -0.000746460 2 6 -0.004810566 0.000074834 0.000366365 3 6 0.002988679 0.002843717 0.001258480 4 6 0.000420814 -0.008372576 0.003696694 5 6 -0.002378726 0.007214345 -0.007001780 6 6 0.000354608 0.002098237 0.000823513 7 1 -0.001320617 -0.001142980 0.000563768 8 1 0.002314001 -0.002268660 -0.000749332 9 1 -0.001782811 0.000403065 0.000820634 10 1 -0.000318151 0.000357366 0.000554295 11 6 -0.000704221 0.000328543 0.000855352 12 1 -0.000070617 -0.000111013 0.000149770 13 6 -0.000919308 -0.000195315 0.000575546 14 1 0.000130166 0.000078394 -0.000139756 15 1 -0.000011759 -0.000091900 0.000051420 16 1 -0.000116871 -0.000026777 -0.000017986 17 16 -0.003644533 0.002672425 -0.002081950 18 8 -0.002065419 -0.001011685 0.000033560 19 8 0.010696962 -0.002855696 0.000987869 ------------------------------------------------------------------- Cartesian Forces: Max 0.010696962 RMS 0.002698601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010120764 RMS 0.001604100 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09578 -0.00107 0.00448 0.00676 0.00986 Eigenvalues --- 0.01049 0.01604 0.01739 0.01872 0.01943 Eigenvalues --- 0.02210 0.02493 0.02928 0.03419 0.03769 Eigenvalues --- 0.03880 0.04266 0.04496 0.04654 0.04720 Eigenvalues --- 0.05033 0.06486 0.07911 0.08453 0.08572 Eigenvalues --- 0.09591 0.09634 0.10537 0.10628 0.10991 Eigenvalues --- 0.13129 0.13658 0.15110 0.23394 0.24865 Eigenvalues --- 0.25777 0.26789 0.26881 0.26930 0.27099 Eigenvalues --- 0.27770 0.28064 0.28586 0.30308 0.35486 Eigenvalues --- 0.36223 0.41550 0.48369 0.64429 0.77073 Eigenvalues --- 0.77825 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.75079 0.45687 -0.21303 -0.16243 -0.11993 D35 D8 D42 R12 D44 1 -0.10698 0.10206 0.10166 0.09874 0.09814 RFO step: Lambda0=1.412198820D-04 Lambda=-4.72637437D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12960797 RMS(Int)= 0.01190158 Iteration 2 RMS(Cart)= 0.01300231 RMS(Int)= 0.00242037 Iteration 3 RMS(Cart)= 0.00019418 RMS(Int)= 0.00241388 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00241388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80629 0.00304 0.00000 -0.00030 -0.00152 2.80477 R2 2.64151 -0.00182 0.00000 -0.00942 -0.00890 2.63261 R3 2.06432 0.00052 0.00000 -0.00151 -0.00151 2.06281 R4 3.53484 0.00424 0.00000 0.08855 0.08860 3.62343 R5 2.79990 0.00260 0.00000 0.01073 0.00843 2.80832 R6 2.53170 0.00037 0.00000 0.00152 0.00152 2.53321 R7 2.79523 -0.00010 0.00000 0.00485 0.00410 2.79933 R8 2.53622 0.00048 0.00000 -0.00109 -0.00109 2.53514 R9 2.64015 -0.01012 0.00000 -0.01126 -0.01080 2.62935 R10 2.06429 -0.00120 0.00000 -0.00258 -0.00258 2.06171 R11 4.43037 -0.00040 0.00000 -0.00260 -0.00186 4.42851 R12 2.66682 -0.00321 0.00000 0.00275 0.00376 2.67058 R13 2.05957 -0.00054 0.00000 -0.00003 -0.00003 2.05955 R14 2.04834 -0.00036 0.00000 0.00079 0.00079 2.04913 R15 2.04023 -0.00007 0.00000 0.00006 0.00006 2.04029 R16 2.04154 -0.00008 0.00000 -0.00048 -0.00048 2.04106 R17 2.04145 -0.00002 0.00000 0.00072 0.00072 2.04218 R18 2.04318 -0.00007 0.00000 0.00048 0.00048 2.04366 R19 2.69022 -0.00154 0.00000 0.00331 0.00331 2.69353 R20 2.79526 -0.00314 0.00000 -0.01315 -0.01198 2.78328 A1 2.09259 -0.00205 0.00000 0.00849 0.00859 2.10118 A2 2.04607 0.00137 0.00000 -0.00067 -0.00123 2.04483 A3 1.56430 0.00310 0.00000 0.02105 0.01907 1.58337 A4 2.10873 0.00020 0.00000 -0.00247 -0.00194 2.10679 A5 1.75039 -0.00176 0.00000 -0.04670 -0.04934 1.70105 A6 1.64319 0.00053 0.00000 0.00880 0.01240 1.65559 A7 1.99743 -0.00191 0.00000 0.01470 0.01108 2.00850 A8 2.11350 0.00100 0.00000 -0.00552 -0.00369 2.10981 A9 2.17219 0.00091 0.00000 -0.00926 -0.00750 2.16469 A10 2.01981 -0.00026 0.00000 0.00102 -0.00255 2.01726 A11 2.14787 0.00014 0.00000 0.00158 0.00288 2.15075 A12 2.11493 0.00014 0.00000 -0.00107 0.00020 2.11513 A13 2.10780 0.00008 0.00000 -0.01734 -0.01713 2.09067 A14 2.00154 0.00012 0.00000 0.02129 0.02043 2.02197 A15 1.56229 0.00122 0.00000 -0.01235 -0.01297 1.54932 A16 2.11099 -0.00028 0.00000 -0.00399 -0.00288 2.10811 A17 1.61635 -0.00044 0.00000 0.04963 0.04627 1.66262 A18 1.86626 -0.00048 0.00000 -0.04207 -0.03846 1.82780 A19 2.07609 0.00253 0.00000 0.01116 0.00927 2.08537 A20 2.10683 -0.00145 0.00000 -0.00184 -0.00101 2.10582 A21 2.08831 -0.00098 0.00000 -0.00600 -0.00538 2.08293 A22 2.06012 0.00066 0.00000 0.00339 0.00153 2.06165 A23 2.10525 0.00008 0.00000 0.00219 0.00314 2.10839 A24 2.10739 -0.00075 0.00000 -0.00665 -0.00596 2.10143 A25 2.15926 -0.00011 0.00000 -0.00033 -0.00033 2.15893 A26 2.15243 0.00012 0.00000 0.00000 -0.00001 2.15243 A27 1.97149 -0.00001 0.00000 0.00032 0.00032 1.97180 A28 2.15550 -0.00002 0.00000 -0.00109 -0.00109 2.15441 A29 2.15422 0.00002 0.00000 0.00075 0.00074 2.15496 A30 1.97345 0.00000 0.00000 0.00036 0.00036 1.97381 A31 1.80350 -0.00049 0.00000 -0.00617 -0.00199 1.80151 A32 1.64286 0.00209 0.00000 0.03427 0.02424 1.66710 A33 2.32372 0.00032 0.00000 -0.04487 -0.04199 2.28172 A34 2.10970 -0.00194 0.00000 0.00705 -0.00780 2.10190 D1 0.58572 0.00051 0.00000 -0.11631 -0.11576 0.46996 D2 -2.56791 0.00066 0.00000 -0.12277 -0.12348 -2.69139 D3 -2.83768 -0.00127 0.00000 -0.09621 -0.09440 -2.93208 D4 0.29188 -0.00112 0.00000 -0.10267 -0.10212 0.18976 D5 -1.18880 0.00097 0.00000 -0.07547 -0.07065 -1.25945 D6 1.94076 0.00112 0.00000 -0.08193 -0.07838 1.86238 D7 -0.52391 -0.00147 0.00000 0.01906 0.01912 -0.50479 D8 2.77119 -0.00143 0.00000 0.02749 0.02885 2.80004 D9 2.90975 0.00020 0.00000 -0.00216 -0.00321 2.90655 D10 -0.07833 0.00025 0.00000 0.00626 0.00653 -0.07180 D11 1.14380 0.00064 0.00000 0.01807 0.01385 1.15766 D12 -1.84428 0.00069 0.00000 0.02650 0.02359 -1.82069 D13 1.31808 -0.00253 0.00000 -0.23593 -0.23466 1.08342 D14 -0.78258 -0.00090 0.00000 -0.24433 -0.24216 -1.02474 D15 -2.91820 -0.00089 0.00000 -0.23468 -0.23363 3.13135 D16 -0.13841 -0.00063 0.00000 0.15270 0.15297 0.01456 D17 2.96698 0.00002 0.00000 0.20034 0.19937 -3.11684 D18 3.01568 -0.00079 0.00000 0.15937 0.16093 -3.10657 D19 -0.16211 -0.00014 0.00000 0.20701 0.20733 0.04522 D20 0.00065 -0.00025 0.00000 0.00190 0.00258 0.00323 D21 3.13630 -0.00014 0.00000 0.00690 0.00757 -3.13932 D22 3.12895 -0.00010 0.00000 -0.00505 -0.00573 3.12322 D23 -0.01859 0.00001 0.00000 -0.00006 -0.00073 -0.01932 D24 -0.36632 -0.00032 0.00000 -0.10867 -0.10868 -0.47500 D25 -3.13786 -0.00003 0.00000 -0.10817 -0.10964 3.03568 D26 1.25243 -0.00011 0.00000 -0.05861 -0.06312 1.18931 D27 2.81073 -0.00096 0.00000 -0.15538 -0.15411 2.65663 D28 0.03919 -0.00066 0.00000 -0.15489 -0.15506 -0.11587 D29 -1.85370 -0.00074 0.00000 -0.10532 -0.10855 -1.96225 D30 0.01550 -0.00018 0.00000 -0.01868 -0.01801 -0.00251 D31 -3.12124 -0.00040 0.00000 -0.01504 -0.01437 -3.13561 D32 3.11898 0.00049 0.00000 0.03153 0.03086 -3.13335 D33 -0.01777 0.00028 0.00000 0.03517 0.03450 0.01673 D34 0.45941 0.00104 0.00000 0.01253 0.01279 0.47220 D35 -2.84825 0.00160 0.00000 0.03482 0.03363 -2.81462 D36 -3.07542 0.00082 0.00000 0.01705 0.01849 -3.05694 D37 -0.09990 0.00138 0.00000 0.03935 0.03933 -0.06057 D38 -1.12862 -0.00012 0.00000 -0.00170 0.00217 -1.12645 D39 1.84691 0.00044 0.00000 0.02059 0.02301 1.86991 D40 1.42218 -0.00108 0.00000 -0.20334 -0.20382 1.21836 D41 -0.95480 -0.00213 0.00000 -0.16675 -0.16761 -1.12240 D42 -2.75301 -0.00095 0.00000 -0.22044 -0.22087 -2.97388 D43 1.15320 -0.00199 0.00000 -0.18385 -0.18465 0.96855 D44 -0.59741 -0.00155 0.00000 -0.21590 -0.21652 -0.81394 D45 -2.97439 -0.00259 0.00000 -0.17931 -0.18030 3.12849 D46 -0.00778 0.00043 0.00000 0.03176 0.03157 0.02379 D47 2.98011 0.00047 0.00000 0.02414 0.02271 3.00281 D48 -2.98510 -0.00007 0.00000 0.00933 0.01060 -2.97450 D49 0.00279 -0.00004 0.00000 0.00170 0.00174 0.00453 D50 -0.22786 0.00295 0.00000 0.25524 0.25402 0.02615 D51 -2.19333 0.00133 0.00000 0.24939 0.25199 -1.94134 Item Value Threshold Converged? Maximum Force 0.010121 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.563281 0.001800 NO RMS Displacement 0.135222 0.001200 NO Predicted change in Energy=-3.764778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716269 -1.555166 -0.327911 2 6 0 -1.402887 -0.239937 -0.368430 3 6 0 -0.852652 0.786589 0.554595 4 6 0 0.310264 0.359123 1.366552 5 6 0 0.474080 -0.985358 1.685153 6 6 0 -0.062327 -1.973417 0.828899 7 1 0 -0.952808 -2.265444 -1.122345 8 1 0 0.781774 1.137167 1.968735 9 1 0 1.121965 -1.286449 2.508193 10 1 0 0.164231 -3.021436 0.990597 11 6 0 -1.365295 2.020822 0.671162 12 1 0 -2.215282 2.372265 0.105737 13 6 0 -2.426135 -0.023473 -1.206941 14 1 0 -2.808157 -0.772263 -1.886077 15 1 0 -2.954514 0.917832 -1.272652 16 1 0 -0.963371 2.769800 1.337545 17 16 0 1.585359 0.271391 -0.597698 18 8 0 1.722796 1.643425 -0.958631 19 8 0 0.809215 -0.813542 -1.222039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484222 0.000000 3 C 2.506239 1.486099 0.000000 4 C 2.754901 2.510762 1.481342 0.000000 5 C 2.407081 2.880254 2.485593 1.391392 0.000000 6 C 1.393120 2.497128 2.884006 2.422528 1.413211 7 H 1.091591 2.207631 3.483829 3.831228 3.399510 8 H 3.842834 3.483031 2.189531 1.091008 2.163379 9 H 3.390398 3.968000 3.465998 2.161044 1.089865 10 H 2.159558 3.469805 3.965501 3.404533 2.173483 11 C 3.769227 2.488614 1.341537 2.460144 3.667232 12 H 4.226087 2.776405 2.138365 3.467100 4.582670 13 C 2.458133 1.340519 2.497010 3.775861 4.207217 14 H 2.723383 2.135745 3.494410 4.645878 4.855118 15 H 3.466698 2.136724 2.788168 4.235130 4.911822 16 H 4.641135 3.487412 2.135039 2.726600 4.035877 17 S 2.950693 3.040335 2.745379 2.343468 2.832979 18 O 4.071589 3.696660 3.107565 3.008514 3.931843 19 O 1.917439 2.439481 2.911812 2.885290 2.931484 6 7 8 9 10 6 C 0.000000 7 H 2.164622 0.000000 8 H 3.418694 4.913381 0.000000 9 H 2.166680 4.294638 2.506125 0.000000 10 H 1.084351 2.506755 4.316491 2.496103 0.000000 11 C 4.204349 4.664642 2.659783 4.527603 5.278811 12 H 4.903380 4.960884 3.738793 5.504108 5.961298 13 C 3.678928 2.684080 4.660760 5.290212 4.530667 14 H 4.043939 2.501039 5.602955 5.917757 4.708409 15 H 4.597889 3.763332 4.951216 5.980913 5.510598 16 H 4.854761 5.604003 2.471724 4.708737 5.910183 17 S 3.128772 3.626717 2.825225 3.505448 3.922371 18 O 4.411743 4.739717 3.116295 4.578650 5.290515 19 O 2.512218 2.285319 3.739927 3.773073 3.191638 11 12 13 14 15 11 C 0.000000 12 H 1.079675 0.000000 13 C 2.971834 2.739917 0.000000 14 H 4.052487 3.769202 1.080673 0.000000 15 H 2.742375 2.135836 1.081461 1.803921 0.000000 16 H 1.080081 1.800740 4.051723 5.132366 3.769292 17 S 3.657440 4.399246 4.068194 4.695968 4.635072 18 O 3.512116 4.143978 4.478151 5.217781 4.743662 19 O 4.043058 4.589111 3.330454 3.678047 4.143172 16 17 18 19 16 H 0.000000 17 S 4.059955 0.000000 18 O 3.708994 1.425356 0.000000 19 O 4.746985 1.472848 2.634522 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935888 1.386878 -0.521287 2 6 0 1.426616 -0.006482 -0.377598 3 6 0 0.778583 -0.794242 0.703133 4 6 0 -0.274222 -0.086026 1.467598 5 6 0 -0.231286 1.299983 1.582089 6 6 0 0.400628 2.061951 0.573499 7 1 0 1.234680 1.930254 -1.419639 8 1 0 -0.823640 -0.689403 2.191735 9 1 0 -0.792202 1.810547 2.364714 10 1 0 0.332428 3.144139 0.579422 11 6 0 1.115828 -2.059747 0.993792 12 1 0 1.881069 -2.611425 0.468669 13 6 0 2.370018 -0.491680 -1.197091 14 1 0 2.823328 0.084927 -1.990745 15 1 0 2.756133 -1.499725 -1.131389 16 1 0 0.642236 -2.635487 1.775335 17 16 0 -1.611202 -0.101338 -0.457005 18 8 0 -1.957854 -1.476259 -0.602135 19 8 0 -0.718037 0.754230 -1.256718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927814 1.0922137 0.9400391 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 349.3615984628 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999110 0.018777 -0.021172 -0.031279 Ang= 4.83 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) = 0.100378682114E-01 A.U. after 17 cycles NFock= 16 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 0.000608359 -0.001749237 0.001474455 2 6 -0.001404635 0.001501727 0.000188581 3 6 0.001372034 0.000354568 0.001383820 4 6 -0.001206045 -0.005886341 0.001281686 5 6 -0.001087238 0.005354668 -0.004037580 6 6 -0.000155286 0.002194124 -0.001132138 7 1 -0.000786141 -0.000580081 0.000123886 8 1 0.000603588 -0.001018223 -0.000504192 9 1 -0.000735470 0.000256166 0.000462055 10 1 -0.000119006 0.000139650 0.000273139 11 6 0.000052461 0.000127503 0.000164857 12 1 -0.000041446 -0.000049793 0.000059816 13 6 -0.000663105 -0.000357448 0.000664887 14 1 0.000021075 0.000056829 0.000007737 15 1 0.000058840 -0.000055003 0.000008191 16 1 -0.000018499 -0.000025130 -0.000001750 17 16 -0.002013265 -0.000593982 -0.001770979 18 8 -0.000224239 -0.000030329 0.000326929 19 8 0.005738018 0.000360333 0.001026598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005886341 RMS 0.001623571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006975621 RMS 0.000995311 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09280 -0.00065 0.00423 0.00718 0.00984 Eigenvalues --- 0.01038 0.01589 0.01745 0.01873 0.01947 Eigenvalues --- 0.02214 0.02492 0.02923 0.03511 0.03777 Eigenvalues --- 0.03882 0.04263 0.04494 0.04655 0.04694 Eigenvalues --- 0.05106 0.06505 0.07979 0.08453 0.08574 Eigenvalues --- 0.09605 0.09669 0.10537 0.10628 0.10981 Eigenvalues --- 0.13117 0.13728 0.15119 0.23393 0.24897 Eigenvalues --- 0.25888 0.26790 0.26918 0.26991 0.27112 Eigenvalues --- 0.27780 0.28074 0.28644 0.30364 0.35605 Eigenvalues --- 0.36212 0.42175 0.48397 0.64716 0.77083 Eigenvalues --- 0.77837 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.74490 0.46327 -0.21138 -0.14704 -0.11759 D35 D8 R12 D44 D42 1 -0.11033 0.10872 0.10263 0.09860 0.09617 RFO step: Lambda0=1.074979290D-04 Lambda=-1.66886134D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13220481 RMS(Int)= 0.02417094 Iteration 2 RMS(Cart)= 0.04203996 RMS(Int)= 0.00188818 Iteration 3 RMS(Cart)= 0.00113656 RMS(Int)= 0.00176988 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00176988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80477 0.00163 0.00000 0.00785 0.00816 2.81293 R2 2.63261 -0.00274 0.00000 0.03932 0.03909 2.67170 R3 2.06281 0.00046 0.00000 -0.00243 -0.00243 2.06038 R4 3.62343 0.00277 0.00000 -0.03826 -0.03801 3.58542 R5 2.80832 0.00010 0.00000 0.00855 0.00812 2.81644 R6 2.53321 -0.00004 0.00000 -0.00188 -0.00188 2.53134 R7 2.79933 -0.00147 0.00000 -0.01272 -0.01321 2.78612 R8 2.53514 0.00007 0.00000 0.00187 0.00187 2.53701 R9 2.62935 -0.00698 0.00000 -0.04731 -0.04720 2.58215 R10 2.06171 -0.00074 0.00000 -0.00412 -0.00412 2.05759 R11 4.42851 0.00007 0.00000 0.16562 0.16567 4.59418 R12 2.67058 -0.00179 0.00000 0.00598 0.00585 2.67644 R13 2.05955 -0.00016 0.00000 0.00255 0.00255 2.06210 R14 2.04913 -0.00012 0.00000 -0.00352 -0.00352 2.04560 R15 2.04029 -0.00001 0.00000 0.00005 0.00005 2.04034 R16 2.04106 -0.00003 0.00000 -0.00017 -0.00017 2.04089 R17 2.04218 -0.00005 0.00000 -0.00100 -0.00100 2.04118 R18 2.04366 -0.00008 0.00000 -0.00068 -0.00068 2.04299 R19 2.69353 -0.00013 0.00000 -0.00528 -0.00528 2.68825 R20 2.78328 -0.00232 0.00000 -0.01270 -0.01226 2.77102 A1 2.10118 -0.00117 0.00000 -0.04440 -0.04606 2.05512 A2 2.04483 0.00060 0.00000 0.02922 0.02996 2.07479 A3 1.58337 0.00163 0.00000 0.10236 0.09989 1.68326 A4 2.10679 0.00039 0.00000 0.00303 0.00279 2.10957 A5 1.70105 -0.00126 0.00000 -0.04640 -0.04419 1.65686 A6 1.65559 0.00037 0.00000 -0.00614 -0.00675 1.64884 A7 2.00850 -0.00096 0.00000 0.01112 0.00205 2.01055 A8 2.10981 0.00044 0.00000 -0.00958 -0.00795 2.10186 A9 2.16469 0.00052 0.00000 0.00055 0.00205 2.16674 A10 2.01726 -0.00017 0.00000 0.00280 -0.00466 2.01260 A11 2.15075 0.00027 0.00000 -0.00425 -0.00066 2.15008 A12 2.11513 -0.00011 0.00000 0.00166 0.00528 2.12041 A13 2.09067 0.00034 0.00000 0.03037 0.02608 2.11675 A14 2.02197 -0.00025 0.00000 0.01116 0.01114 2.03311 A15 1.54932 0.00131 0.00000 -0.08328 -0.08415 1.46517 A16 2.10811 -0.00018 0.00000 -0.00433 -0.00568 2.10243 A17 1.66262 -0.00062 0.00000 -0.00548 -0.00441 1.65821 A18 1.82780 -0.00036 0.00000 -0.00987 -0.00879 1.81901 A19 2.08537 0.00132 0.00000 0.01768 0.01650 2.10187 A20 2.10582 -0.00082 0.00000 -0.00042 -0.00003 2.10578 A21 2.08293 -0.00045 0.00000 -0.01410 -0.01360 2.06933 A22 2.06165 0.00032 0.00000 -0.00182 -0.00329 2.05836 A23 2.10839 0.00005 0.00000 0.00685 0.00763 2.11601 A24 2.10143 -0.00034 0.00000 -0.00312 -0.00253 2.09890 A25 2.15893 -0.00002 0.00000 -0.00023 -0.00023 2.15870 A26 2.15243 0.00001 0.00000 -0.00088 -0.00088 2.15155 A27 1.97180 0.00002 0.00000 0.00110 0.00110 1.97290 A28 2.15441 0.00004 0.00000 0.00228 0.00227 2.15669 A29 2.15496 -0.00004 0.00000 -0.00091 -0.00092 2.15404 A30 1.97381 0.00000 0.00000 -0.00137 -0.00138 1.97244 A31 1.80151 -0.00025 0.00000 0.02540 0.02627 1.82778 A32 1.66710 0.00047 0.00000 -0.01842 -0.02134 1.64576 A33 2.28172 0.00062 0.00000 -0.01375 -0.01459 2.26713 A34 2.10190 -0.00094 0.00000 0.02081 0.01634 2.11825 D1 0.46996 0.00012 0.00000 0.15935 0.15842 0.62839 D2 -2.69139 0.00031 0.00000 0.27201 0.27062 -2.42077 D3 -2.93208 -0.00057 0.00000 0.10919 0.10857 -2.82350 D4 0.18976 -0.00038 0.00000 0.22186 0.22077 0.41052 D5 -1.25945 0.00074 0.00000 0.15710 0.15923 -1.10023 D6 1.86238 0.00093 0.00000 0.26977 0.27142 2.13380 D7 -0.50479 -0.00040 0.00000 -0.01591 -0.01509 -0.51988 D8 2.80004 -0.00056 0.00000 -0.02871 -0.02787 2.77217 D9 2.90655 0.00029 0.00000 0.03248 0.03194 2.93849 D10 -0.07180 0.00013 0.00000 0.01968 0.01916 -0.05264 D11 1.15766 0.00054 0.00000 0.06814 0.06681 1.22446 D12 -1.82069 0.00038 0.00000 0.05534 0.05402 -1.76667 D13 1.08342 -0.00101 0.00000 -0.15114 -0.15536 0.92806 D14 -1.02474 0.00003 0.00000 -0.11825 -0.11871 -1.14345 D15 3.13135 -0.00021 0.00000 -0.11167 -0.11315 3.01820 D16 0.01456 -0.00039 0.00000 -0.24401 -0.24429 -0.22973 D17 -3.11684 -0.00016 0.00000 -0.26776 -0.26852 2.89783 D18 -3.10657 -0.00059 0.00000 -0.36056 -0.36107 2.81555 D19 0.04522 -0.00036 0.00000 -0.38431 -0.38530 -0.34008 D20 0.00323 -0.00012 0.00000 -0.08884 -0.08857 -0.08534 D21 -3.13932 -0.00008 0.00000 -0.08068 -0.08040 3.06347 D22 3.12322 0.00007 0.00000 0.03440 0.03412 -3.12584 D23 -0.01932 0.00011 0.00000 0.04256 0.04229 0.02297 D24 -0.47500 -0.00011 0.00000 0.19323 0.19311 -0.28189 D25 3.03568 0.00016 0.00000 0.08902 0.08742 3.12311 D26 1.18931 -0.00006 0.00000 0.14018 0.13791 1.32723 D27 2.65663 -0.00034 0.00000 0.21642 0.21685 2.87348 D28 -0.11587 -0.00007 0.00000 0.11221 0.11116 -0.00471 D29 -1.96225 -0.00028 0.00000 0.16337 0.16165 -1.80059 D30 -0.00251 -0.00005 0.00000 0.00206 0.00235 -0.00016 D31 -3.13561 -0.00014 0.00000 0.00256 0.00285 -3.13276 D32 -3.13335 0.00019 0.00000 -0.02299 -0.02328 3.12656 D33 0.01673 0.00011 0.00000 -0.02249 -0.02278 -0.00605 D34 0.47220 0.00058 0.00000 -0.04885 -0.05011 0.42210 D35 -2.81462 0.00097 0.00000 -0.02479 -0.02603 -2.84064 D36 -3.05694 0.00029 0.00000 0.06438 0.06369 -2.99325 D37 -0.06057 0.00068 0.00000 0.08844 0.08777 0.02719 D38 -1.12645 -0.00062 0.00000 0.04739 0.04841 -1.07804 D39 1.86991 -0.00023 0.00000 0.07145 0.07249 1.94240 D40 1.21836 -0.00026 0.00000 -0.11988 -0.11806 1.10030 D41 -1.12240 -0.00105 0.00000 -0.10636 -0.10242 -1.22482 D42 -2.97388 0.00019 0.00000 -0.09734 -0.09738 -3.07125 D43 0.96855 -0.00060 0.00000 -0.08381 -0.08174 0.88681 D44 -0.81394 -0.00034 0.00000 -0.10688 -0.10752 -0.92146 D45 3.12849 -0.00112 0.00000 -0.09336 -0.09188 3.03661 D46 0.02379 0.00017 0.00000 -0.03086 -0.03143 -0.00764 D47 3.00281 0.00037 0.00000 -0.01714 -0.01778 2.98503 D48 -2.97450 -0.00019 0.00000 -0.05570 -0.05608 -3.03058 D49 0.00453 0.00001 0.00000 -0.04198 -0.04244 -0.03791 D50 0.02615 0.00085 0.00000 0.12312 0.12223 0.14838 D51 -1.94134 0.00044 0.00000 0.11191 0.11284 -1.82850 Item Value Threshold Converged? Maximum Force 0.006976 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.577040 0.001800 NO RMS Displacement 0.170525 0.001200 NO Predicted change in Energy=-1.645642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639248 -1.515116 -0.448698 2 6 0 -1.399338 -0.236717 -0.387837 3 6 0 -0.830854 0.796693 0.523300 4 6 0 0.208259 0.315470 1.451943 5 6 0 0.380292 -1.018143 1.694775 6 6 0 -0.036992 -1.980246 0.742849 7 1 0 -0.806611 -2.187641 -1.290400 8 1 0 0.649529 1.058545 2.114264 9 1 0 0.939846 -1.356942 2.568197 10 1 0 0.228305 -3.022217 0.868113 11 6 0 -1.212611 2.083654 0.503995 12 1 0 -1.959402 2.476701 -0.169483 13 6 0 -2.565389 -0.109290 -1.034690 14 1 0 -2.975505 -0.870414 -1.682153 15 1 0 -3.190660 0.770073 -0.967295 16 1 0 -0.795950 2.835193 1.158185 17 16 0 1.627368 0.356642 -0.521598 18 8 0 1.671374 1.725351 -0.906808 19 8 0 0.957575 -0.779668 -1.162217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488538 0.000000 3 C 2.515145 1.490396 0.000000 4 C 2.771597 2.504809 1.474351 0.000000 5 C 2.425061 2.848681 2.476461 1.366413 0.000000 6 C 1.413804 2.484820 2.896517 2.415217 1.416309 7 H 1.090304 2.229809 3.492327 3.849152 3.418733 8 H 3.854018 3.483686 2.188897 1.088829 2.135671 9 H 3.408843 3.932534 3.457619 2.139674 1.091215 10 H 2.181282 3.462028 3.978039 3.388424 2.173197 11 C 3.766632 2.492861 1.342527 2.458445 3.684622 12 H 4.213712 2.779207 2.139157 3.463914 4.600387 13 C 2.455555 1.339526 2.501349 3.749251 4.117406 14 H 2.719403 2.135680 3.498971 4.622254 4.763071 15 H 3.464207 2.135001 2.791283 4.196668 4.799586 16 H 4.640239 3.491546 2.135364 2.728321 4.064440 17 S 2.940466 3.087219 2.707086 2.431137 2.890942 18 O 4.006178 3.680803 3.027996 3.113225 3.995232 19 O 1.897324 2.539586 2.919651 2.931660 2.924471 6 7 8 9 10 6 C 0.000000 7 H 2.183902 0.000000 8 H 3.403871 4.924409 0.000000 9 H 2.162086 4.316126 2.474856 0.000000 10 H 1.082487 2.535102 4.287533 2.483892 0.000000 11 C 4.237265 4.650662 2.666718 4.553208 5.317776 12 H 4.938865 4.933708 3.746090 5.531487 6.008392 13 C 3.612881 2.734636 4.649241 5.179199 4.462121 14 H 3.968277 2.567618 5.592364 5.799324 4.625853 15 H 4.520450 3.812631 4.932167 5.838234 5.425818 16 H 4.892542 5.587893 2.481930 4.751328 5.953360 17 S 3.135277 3.603983 2.897690 3.599430 3.912207 18 O 4.401287 4.647479 3.258170 4.702268 5.269933 19 O 2.461671 2.260791 3.769515 3.774857 3.111768 11 12 13 14 15 11 C 0.000000 12 H 1.079702 0.000000 13 C 3.001094 2.793412 0.000000 14 H 4.075974 3.811012 1.080146 0.000000 15 H 2.793362 2.250573 1.081103 1.802362 0.000000 16 H 1.079992 1.801344 4.075487 5.152622 3.810121 17 S 3.478491 4.181335 4.249655 4.902958 4.856229 18 O 3.230498 3.780306 4.618703 5.378907 4.955359 19 O 3.960377 4.483103 3.588446 3.968336 4.432555 16 17 18 19 16 H 0.000000 17 S 3.851929 0.000000 18 O 3.403474 1.422563 0.000000 19 O 4.639648 1.466361 2.617223 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 1.060947 1.220546 -0.627590 2 6 0 1.428581 -0.201718 -0.387266 3 6 0 0.634438 -0.892781 0.667746 4 6 0 -0.179278 -0.010328 1.523814 5 6 0 0.046493 1.336441 1.572040 6 6 0 0.673630 1.997888 0.488012 7 1 0 1.371799 1.694597 -1.558938 8 1 0 -0.781085 -0.496895 2.289731 9 1 0 -0.351109 1.938223 2.390894 10 1 0 0.721595 3.079018 0.462784 11 6 0 0.633495 -2.225158 0.832523 12 1 0 1.204597 -2.904928 0.218105 13 6 0 2.477899 -0.746852 -1.016625 14 1 0 3.055715 -0.232171 -1.770247 15 1 0 2.830097 -1.751184 -0.826740 16 1 0 0.052458 -2.727948 1.591456 17 16 0 -1.644772 0.089374 -0.413404 18 8 0 -2.094235 -1.247913 -0.595972 19 8 0 -0.711383 0.885797 -1.216342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3179355 1.0941852 0.9169304 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 349.2106726359 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997733 0.000522 -0.000799 0.067290 Ang= 7.72 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) = 0.113673699566E-01 A.U. after 17 cycles NFock= 16 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 0.009277724 -0.007988093 0.022091683 2 6 -0.000976488 -0.001818498 0.002730979 3 6 -0.001037317 0.000487567 -0.002887419 4 6 0.000425716 0.013579456 -0.003668289 5 6 0.001305801 -0.015129921 0.000584202 6 6 -0.010665480 0.006765253 -0.016807080 7 1 -0.001067176 0.001044664 0.000626471 8 1 -0.000636461 0.001234575 0.000770145 9 1 0.000632610 -0.000289820 0.000117438 10 1 -0.000487184 0.000431283 -0.000972792 11 6 -0.001617610 -0.001275382 0.000214519 12 1 0.000170059 -0.000077261 -0.000060244 13 6 0.001519481 0.001395887 -0.001126104 14 1 -0.000012915 -0.000206875 0.000014998 15 1 0.000054313 0.000137292 0.000043877 16 1 -0.000021070 0.000064094 -0.000012517 17 16 -0.000660383 -0.001959026 -0.000481461 18 8 0.000979433 0.001851013 0.000625711 19 8 0.002816945 0.001753790 -0.001804118 ------------------------------------------------------------------- Cartesian Forces: Max 0.022091683 RMS 0.005249533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020705373 RMS 0.002705257 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09252 0.00032 0.00488 0.00847 0.00984 Eigenvalues --- 0.01041 0.01607 0.01743 0.01873 0.01949 Eigenvalues --- 0.02214 0.02489 0.02905 0.03475 0.03754 Eigenvalues --- 0.03848 0.04256 0.04487 0.04637 0.04799 Eigenvalues --- 0.05125 0.06453 0.07869 0.08454 0.08571 Eigenvalues --- 0.09617 0.09733 0.10535 0.10628 0.10983 Eigenvalues --- 0.13027 0.13545 0.15107 0.23417 0.24907 Eigenvalues --- 0.25849 0.26790 0.26917 0.26991 0.27134 Eigenvalues --- 0.27777 0.28071 0.28628 0.30339 0.35649 Eigenvalues --- 0.36437 0.42322 0.48406 0.64675 0.77062 Eigenvalues --- 0.77847 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 -0.74358 -0.46998 0.21204 0.14060 0.12110 D35 D8 R12 D44 D34 1 0.11307 -0.10584 -0.10547 -0.09225 0.09147 RFO step: Lambda0=1.955359786D-04 Lambda=-3.85953038D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.03778801 RMS(Int)= 0.00345545 Iteration 2 RMS(Cart)= 0.00429375 RMS(Int)= 0.00042612 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00042610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81293 -0.00039 0.00000 0.00013 0.00014 2.81306 R2 2.67170 -0.02071 0.00000 -0.05960 -0.05974 2.61197 R3 2.06038 -0.00096 0.00000 0.00079 0.00079 2.06116 R4 3.58542 0.00377 0.00000 0.11698 0.11708 3.70250 R5 2.81644 -0.00290 0.00000 -0.00675 -0.00628 2.81016 R6 2.53134 -0.00072 0.00000 -0.00034 -0.00034 2.53100 R7 2.78612 0.00001 0.00000 0.00358 0.00395 2.79006 R8 2.53701 -0.00082 0.00000 -0.00214 -0.00214 2.53487 R9 2.58215 0.01319 0.00000 0.07176 0.07192 2.65407 R10 2.05759 0.00105 0.00000 0.00338 0.00338 2.06097 R11 4.59418 -0.00033 0.00000 -0.23556 -0.23594 4.35824 R12 2.67644 -0.00090 0.00000 -0.00812 -0.00808 2.66835 R13 2.06210 0.00051 0.00000 -0.00302 -0.00302 2.05907 R14 2.04560 -0.00065 0.00000 0.00440 0.00440 2.05000 R15 2.04034 -0.00011 0.00000 0.00015 0.00015 2.04049 R16 2.04089 0.00003 0.00000 0.00063 0.00063 2.04152 R17 2.04118 0.00014 0.00000 0.00069 0.00069 2.04187 R18 2.04299 0.00008 0.00000 0.00082 0.00082 2.04381 R19 2.68825 0.00164 0.00000 0.01071 0.01071 2.69897 R20 2.77102 -0.00025 0.00000 0.00519 0.00476 2.77578 A1 2.05512 0.00346 0.00000 0.01577 0.01507 2.07019 A2 2.07479 -0.00231 0.00000 -0.03843 -0.03798 2.03681 A3 1.68326 -0.00109 0.00000 -0.03217 -0.03215 1.65111 A4 2.10957 -0.00141 0.00000 0.02443 0.02455 2.13413 A5 1.65686 0.00187 0.00000 0.01062 0.01133 1.66819 A6 1.64884 -0.00001 0.00000 0.01544 0.01432 1.66316 A7 2.01055 0.00176 0.00000 0.00187 0.00201 2.01256 A8 2.10186 -0.00014 0.00000 0.00291 0.00270 2.10457 A9 2.16674 -0.00158 0.00000 -0.00285 -0.00303 2.16370 A10 2.01260 -0.00222 0.00000 -0.00821 -0.00783 2.00477 A11 2.15008 -0.00041 0.00000 -0.00053 -0.00071 2.14937 A12 2.12041 0.00263 0.00000 0.00869 0.00848 2.12889 A13 2.11675 -0.00301 0.00000 -0.02179 -0.02352 2.09323 A14 2.03311 0.00067 0.00000 0.00777 0.00658 2.03969 A15 1.46517 0.00196 0.00000 0.03917 0.03977 1.50493 A16 2.10243 0.00225 0.00000 -0.00870 -0.01007 2.09236 A17 1.65821 -0.00176 0.00000 0.04099 0.04175 1.69996 A18 1.81901 -0.00028 0.00000 0.00295 0.00267 1.82167 A19 2.10187 -0.00221 0.00000 -0.00922 -0.00885 2.09301 A20 2.10578 0.00123 0.00000 -0.00913 -0.00931 2.09647 A21 2.06933 0.00100 0.00000 0.01844 0.01824 2.08757 A22 2.05836 0.00222 0.00000 -0.00223 -0.00216 2.05621 A23 2.11601 -0.00207 0.00000 -0.00091 -0.00095 2.11507 A24 2.09890 -0.00012 0.00000 0.00328 0.00326 2.10216 A25 2.15870 -0.00014 0.00000 -0.00063 -0.00064 2.15806 A26 2.15155 0.00013 0.00000 0.00118 0.00118 2.15273 A27 1.97290 0.00001 0.00000 -0.00059 -0.00060 1.97231 A28 2.15669 -0.00007 0.00000 0.00016 0.00016 2.15684 A29 2.15404 -0.00009 0.00000 -0.00152 -0.00152 2.15252 A30 1.97244 0.00016 0.00000 0.00137 0.00137 1.97381 A31 1.82778 -0.00119 0.00000 -0.03874 -0.03831 1.78947 A32 1.64576 -0.00096 0.00000 0.03049 0.02972 1.67549 A33 2.26713 0.00191 0.00000 -0.00102 -0.00095 2.26618 A34 2.11825 -0.00002 0.00000 -0.02718 -0.02742 2.09082 D1 0.62839 0.00168 0.00000 0.02034 0.02043 0.64882 D2 -2.42077 0.00120 0.00000 -0.00156 -0.00123 -2.42200 D3 -2.82350 0.00054 0.00000 0.03101 0.03051 -2.79300 D4 0.41052 0.00007 0.00000 0.00911 0.00884 0.41937 D5 -1.10023 -0.00055 0.00000 0.02275 0.02259 -1.07764 D6 2.13380 -0.00103 0.00000 0.00086 0.00092 2.13473 D7 -0.51988 -0.00045 0.00000 -0.01964 -0.01964 -0.53952 D8 2.77217 -0.00064 0.00000 -0.02101 -0.02112 2.75105 D9 2.93849 0.00085 0.00000 -0.01881 -0.01861 2.91989 D10 -0.05264 0.00066 0.00000 -0.02019 -0.02009 -0.07273 D11 1.22446 -0.00004 0.00000 -0.04778 -0.04754 1.17692 D12 -1.76667 -0.00024 0.00000 -0.04916 -0.04902 -1.81570 D13 0.92806 0.00168 0.00000 0.03710 0.03648 0.96454 D14 -1.14345 -0.00201 0.00000 0.02432 0.02443 -1.11902 D15 3.01820 -0.00084 0.00000 -0.00430 -0.00468 3.01352 D16 -0.22973 0.00124 0.00000 0.02740 0.02789 -0.20184 D17 2.89783 0.00149 0.00000 0.02287 0.02349 2.92131 D18 2.81555 0.00183 0.00000 0.05057 0.05074 2.86628 D19 -0.34008 0.00208 0.00000 0.04605 0.04633 -0.29375 D20 -0.08534 0.00044 0.00000 0.01459 0.01444 -0.07090 D21 3.06347 0.00040 0.00000 0.01198 0.01183 3.07529 D22 -3.12584 -0.00027 0.00000 -0.00965 -0.00950 -3.13534 D23 0.02297 -0.00032 0.00000 -0.01226 -0.01211 0.01086 D24 -0.28189 0.00077 0.00000 -0.05066 -0.04997 -0.33186 D25 3.12311 0.00079 0.00000 0.04529 0.04584 -3.11423 D26 1.32723 0.00014 0.00000 0.02288 0.02291 1.35014 D27 2.87348 0.00055 0.00000 -0.04614 -0.04554 2.82793 D28 -0.00471 0.00057 0.00000 0.04981 0.05027 0.04556 D29 -1.80059 -0.00008 0.00000 0.02740 0.02734 -1.77325 D30 -0.00016 -0.00024 0.00000 -0.00518 -0.00523 -0.00539 D31 -3.13276 -0.00011 0.00000 0.00126 0.00122 -3.13155 D32 3.12656 -0.00001 0.00000 -0.01012 -0.01007 3.11648 D33 -0.00605 0.00012 0.00000 -0.00367 -0.00363 -0.00968 D34 0.42210 -0.00019 0.00000 0.05102 0.05063 0.47273 D35 -2.84064 0.00001 0.00000 0.05312 0.05258 -2.78806 D36 -2.99325 -0.00048 0.00000 -0.04637 -0.04569 -3.03894 D37 0.02719 -0.00029 0.00000 -0.04427 -0.04375 -0.01655 D38 -1.07804 -0.00128 0.00000 -0.01858 -0.01822 -1.09627 D39 1.94240 -0.00109 0.00000 -0.01649 -0.01628 1.92612 D40 1.10030 0.00186 0.00000 0.01969 0.01914 1.11944 D41 -1.22482 0.00060 0.00000 0.02122 0.02123 -1.20360 D42 -3.07125 -0.00097 0.00000 -0.00364 -0.00304 -3.07430 D43 0.88681 -0.00223 0.00000 -0.00211 -0.00096 0.88585 D44 -0.92146 0.00072 0.00000 0.00264 0.00265 -0.91880 D45 3.03661 -0.00054 0.00000 0.00417 0.00474 3.04134 D46 -0.00764 -0.00002 0.00000 -0.01607 -0.01618 -0.02382 D47 2.98503 -0.00001 0.00000 -0.01508 -0.01509 2.96994 D48 -3.03058 -0.00023 0.00000 -0.01628 -0.01624 -3.04683 D49 -0.03791 -0.00022 0.00000 -0.01529 -0.01515 -0.05306 D50 0.14838 -0.00243 0.00000 -0.03354 -0.03335 0.11503 D51 -1.82850 -0.00073 0.00000 -0.00851 -0.00818 -1.83669 Item Value Threshold Converged? Maximum Force 0.020705 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.216688 0.001800 NO RMS Displacement 0.040471 0.001200 NO Predicted change in Energy=-2.073625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649597 -1.534378 -0.422406 2 6 0 -1.401263 -0.250315 -0.376171 3 6 0 -0.815926 0.797789 0.501467 4 6 0 0.261077 0.328376 1.395664 5 6 0 0.393519 -1.041859 1.673981 6 6 0 -0.058643 -1.997589 0.738054 7 1 0 -0.840214 -2.183311 -1.278105 8 1 0 0.695704 1.064835 2.072547 9 1 0 0.942586 -1.370051 2.556067 10 1 0 0.179326 -3.048150 0.866564 11 6 0 -1.211125 2.079417 0.477353 12 1 0 -1.979607 2.456254 -0.180944 13 6 0 -2.564757 -0.118007 -1.026270 14 1 0 -2.986977 -0.886115 -1.658131 15 1 0 -3.176275 0.772569 -0.974903 16 1 0 -0.781890 2.845105 1.107104 17 16 0 1.622948 0.386625 -0.464673 18 8 0 1.640865 1.776694 -0.792141 19 8 0 0.980236 -0.735962 -1.160612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488610 0.000000 3 C 2.514002 1.487074 0.000000 4 C 2.757636 2.497530 1.476439 0.000000 5 C 2.392803 2.837413 2.494364 1.404473 0.000000 6 C 1.382193 2.469229 2.905785 2.438192 1.412031 7 H 1.090720 2.205615 3.471948 3.830203 3.397032 8 H 3.845847 3.481826 2.196505 1.090617 2.165255 9 H 3.381324 3.917329 3.466018 2.166944 1.089615 10 H 2.154080 3.445364 3.989369 3.418706 2.173248 11 C 3.766218 2.488435 1.341393 2.465120 3.707986 12 H 4.213356 2.774546 2.137837 3.469038 4.616196 13 C 2.457356 1.339347 2.496212 3.748381 4.110506 14 H 2.722243 2.135919 3.494690 4.620660 4.749209 15 H 3.465741 2.134347 2.784161 4.199081 4.801267 16 H 4.640772 3.487886 2.135288 2.739520 4.100173 17 S 2.975987 3.091824 2.655294 2.306282 2.850597 18 O 4.043034 3.679177 2.944062 2.964445 3.947388 19 O 1.959279 2.553966 2.888096 2.860866 2.910796 6 7 8 9 10 6 C 0.000000 7 H 2.170310 0.000000 8 H 3.424668 4.912878 0.000000 9 H 2.168280 4.305885 2.494677 0.000000 10 H 1.084814 2.527254 4.317139 2.500600 0.000000 11 C 4.244780 4.624939 2.685147 4.567095 5.326986 12 H 4.936737 4.901789 3.764513 5.538146 6.004725 13 C 3.595313 2.702397 4.651063 5.167418 4.438305 14 H 3.943630 2.536874 5.593416 5.782312 4.590637 15 H 4.508617 3.779727 4.936050 5.832975 5.408230 16 H 4.910291 5.565751 2.506935 4.779210 5.975972 17 S 3.155752 3.651494 2.785181 3.560010 3.956502 18 O 4.413053 4.698250 3.099438 4.647591 5.307214 19 O 2.505176 2.328661 3.711759 3.770570 3.177596 11 12 13 14 15 11 C 0.000000 12 H 1.079781 0.000000 13 C 2.986951 2.771966 0.000000 14 H 4.063044 3.790554 1.080513 0.000000 15 H 2.771050 2.212957 1.081535 1.803848 0.000000 16 H 1.080326 1.801332 4.063241 5.141102 3.789885 17 S 3.432918 4.164405 4.255222 4.929058 4.841676 18 O 3.136416 3.734057 4.618654 5.409013 4.924074 19 O 3.925730 4.462137 3.600957 4.001107 4.425691 16 17 18 19 16 H 0.000000 17 S 3.781250 0.000000 18 O 3.258585 1.428233 0.000000 19 O 4.590388 1.468881 2.624051 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 1.190475 1.163315 -0.576033 2 6 0 1.437802 -0.283506 -0.328048 3 6 0 0.530655 -0.923097 0.661596 4 6 0 -0.297025 0.016969 1.443320 5 6 0 0.069545 1.370124 1.527833 6 6 0 0.818603 1.963176 0.488106 7 1 0 1.587233 1.576277 -1.504320 8 1 0 -0.955420 -0.415765 2.197444 9 1 0 -0.314963 1.991300 2.336260 10 1 0 0.970958 3.036964 0.463829 11 6 0 0.444669 -2.251544 0.826430 12 1 0 1.020096 -2.963902 0.254278 13 6 0 2.469398 -0.908145 -0.910703 14 1 0 3.128055 -0.435447 -1.625010 15 1 0 2.725507 -1.940774 -0.716269 16 1 0 -0.219713 -2.719821 1.538060 17 16 0 -1.616426 0.183753 -0.440905 18 8 0 -2.131267 -1.141495 -0.576941 19 8 0 -0.626691 0.897416 -1.258659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3409352 1.1106686 0.9127000 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 349.8856213458 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999343 0.005579 0.016388 0.031846 Ang= 4.15 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) = 0.108910747909E-01 A.U. after 16 cycles NFock= 15 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 -0.004777549 0.003476389 -0.006032037 2 6 -0.000714932 0.000041211 0.000834166 3 6 -0.000974979 -0.000625565 -0.000414640 4 6 0.001319013 -0.017387235 0.005141066 5 6 -0.001620266 0.016288337 -0.001921094 6 6 0.003377159 -0.000670355 0.005530886 7 1 0.000938732 -0.000697219 0.000041489 8 1 -0.000532401 -0.000410814 -0.000452392 9 1 0.000466722 0.000305623 -0.000680744 10 1 0.000623152 -0.000104025 0.000249055 11 6 -0.001329668 0.000077277 0.001097419 12 1 -0.000042914 -0.000021354 0.000019930 13 6 0.000619522 0.000565488 -0.001260857 14 1 -0.000010833 0.000050414 0.000058362 15 1 0.000004735 -0.000111491 -0.000051834 16 1 0.000156426 0.000039282 -0.000027503 17 16 0.001692053 -0.000269045 -0.002182533 18 8 0.001497823 -0.000122901 -0.000280586 19 8 -0.000691795 -0.000424016 0.000331847 ------------------------------------------------------------------- Cartesian Forces: Max 0.017387235 RMS 0.003598158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015934870 RMS 0.001895446 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09156 -0.00388 0.00350 0.00934 0.01036 Eigenvalues --- 0.01266 0.01583 0.01744 0.01878 0.01950 Eigenvalues --- 0.02285 0.02515 0.02957 0.03434 0.03783 Eigenvalues --- 0.03875 0.04281 0.04501 0.04669 0.05079 Eigenvalues --- 0.05253 0.06496 0.07957 0.08455 0.08573 Eigenvalues --- 0.09629 0.09819 0.10537 0.10629 0.11020 Eigenvalues --- 0.13072 0.13624 0.15152 0.23599 0.24962 Eigenvalues --- 0.25991 0.26792 0.26918 0.27000 0.27311 Eigenvalues --- 0.27804 0.28079 0.28729 0.30920 0.35928 Eigenvalues --- 0.38539 0.42722 0.48408 0.64739 0.77067 Eigenvalues --- 0.77847 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 D35 1 0.76063 0.44458 -0.21241 -0.14886 -0.10946 D8 R9 R12 D44 D34 1 0.10596 -0.10507 0.10390 0.09091 -0.08798 RFO step: Lambda0=4.190180042D-05 Lambda=-5.53960558D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12379748 RMS(Int)= 0.00716411 Iteration 2 RMS(Cart)= 0.01199622 RMS(Int)= 0.00113221 Iteration 3 RMS(Cart)= 0.00009245 RMS(Int)= 0.00113101 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00113101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81306 -0.00071 0.00000 -0.00242 -0.00223 2.81083 R2 2.61197 0.00567 0.00000 0.02500 0.02481 2.63678 R3 2.06116 0.00022 0.00000 -0.00206 -0.00206 2.05911 R4 3.70250 -0.00074 0.00000 0.04585 0.04636 3.74886 R5 2.81016 -0.00047 0.00000 -0.00154 -0.00171 2.80845 R6 2.53100 0.00013 0.00000 -0.00006 -0.00006 2.53094 R7 2.79006 0.00213 0.00000 0.02628 0.02599 2.81605 R8 2.53487 0.00043 0.00000 -0.00207 -0.00207 2.53280 R9 2.65407 -0.01593 0.00000 -0.07978 -0.07979 2.57428 R10 2.06097 -0.00077 0.00000 0.00798 0.00798 2.06895 R11 4.35824 0.00353 0.00000 -0.12373 -0.12403 4.23421 R12 2.66835 -0.00028 0.00000 -0.00171 -0.00192 2.66643 R13 2.05907 -0.00041 0.00000 0.00292 0.00292 2.06199 R14 2.05000 0.00027 0.00000 -0.00072 -0.00072 2.04928 R15 2.04049 0.00001 0.00000 0.00026 0.00026 2.04075 R16 2.04152 0.00007 0.00000 0.00037 0.00037 2.04189 R17 2.04187 -0.00007 0.00000 0.00010 0.00010 2.04197 R18 2.04381 -0.00010 0.00000 -0.00048 -0.00048 2.04333 R19 2.69897 -0.00004 0.00000 0.00070 0.00070 2.69967 R20 2.77578 -0.00049 0.00000 0.00547 0.00591 2.78169 A1 2.07019 -0.00176 0.00000 0.00686 0.00591 2.07610 A2 2.03681 0.00115 0.00000 0.02153 0.02224 2.05905 A3 1.65111 0.00260 0.00000 -0.01071 -0.01200 1.63911 A4 2.13413 0.00077 0.00000 -0.01915 -0.01931 2.11481 A5 1.66819 -0.00246 0.00000 -0.00710 -0.00657 1.66162 A6 1.66316 -0.00054 0.00000 -0.01180 -0.01141 1.65176 A7 2.01256 -0.00172 0.00000 -0.01028 -0.01433 1.99824 A8 2.10457 0.00081 0.00000 0.00635 0.00731 2.11188 A9 2.16370 0.00091 0.00000 0.00841 0.00937 2.17307 A10 2.00477 0.00066 0.00000 0.00524 0.00136 2.00613 A11 2.14937 -0.00032 0.00000 0.00562 0.00737 2.15674 A12 2.12889 -0.00034 0.00000 -0.01035 -0.00865 2.12024 A13 2.09323 0.00147 0.00000 -0.00812 -0.01283 2.08040 A14 2.03969 -0.00046 0.00000 -0.03110 -0.03351 2.00618 A15 1.50493 0.00090 0.00000 0.12138 0.12085 1.62578 A16 2.09236 -0.00123 0.00000 -0.00710 -0.00940 2.08296 A17 1.69996 0.00011 0.00000 0.00302 0.00317 1.70312 A18 1.82167 -0.00013 0.00000 0.00645 0.00816 1.82983 A19 2.09301 0.00191 0.00000 -0.00549 -0.00612 2.08689 A20 2.09647 -0.00115 0.00000 0.01146 0.01167 2.10815 A21 2.08757 -0.00076 0.00000 -0.00623 -0.00578 2.08179 A22 2.05621 -0.00062 0.00000 -0.00182 -0.00264 2.05357 A23 2.11507 0.00074 0.00000 0.00046 0.00096 2.11603 A24 2.10216 -0.00016 0.00000 0.00181 0.00218 2.10434 A25 2.15806 0.00002 0.00000 -0.00083 -0.00083 2.15723 A26 2.15273 -0.00007 0.00000 0.00073 0.00073 2.15346 A27 1.97231 0.00005 0.00000 0.00009 0.00009 1.97239 A28 2.15684 -0.00001 0.00000 -0.00146 -0.00147 2.15537 A29 2.15252 0.00008 0.00000 0.00140 0.00139 2.15392 A30 1.97381 -0.00007 0.00000 0.00009 0.00008 1.97389 A31 1.78947 0.00228 0.00000 0.02651 0.02717 1.81664 A32 1.67549 -0.00116 0.00000 0.00192 -0.00009 1.67540 A33 2.26618 -0.00014 0.00000 -0.00381 -0.00400 2.26218 A34 2.09082 0.00038 0.00000 -0.00299 -0.00450 2.08632 D1 0.64882 -0.00159 0.00000 -0.09012 -0.09027 0.55855 D2 -2.42200 -0.00165 0.00000 -0.15767 -0.15830 -2.58029 D3 -2.79300 -0.00085 0.00000 -0.06147 -0.06074 -2.85374 D4 0.41937 -0.00091 0.00000 -0.12902 -0.12877 0.29060 D5 -1.07764 0.00007 0.00000 -0.07704 -0.07683 -1.15446 D6 2.13473 0.00001 0.00000 -0.14460 -0.14485 1.98987 D7 -0.53952 -0.00028 0.00000 -0.02269 -0.02195 -0.56147 D8 2.75105 0.00007 0.00000 -0.02628 -0.02598 2.72507 D9 2.91989 -0.00110 0.00000 -0.06068 -0.06012 2.85976 D10 -0.07273 -0.00075 0.00000 -0.06426 -0.06415 -0.13688 D11 1.17692 0.00101 0.00000 -0.03783 -0.03852 1.13840 D12 -1.81570 0.00136 0.00000 -0.04142 -0.04254 -1.85824 D13 0.96454 -0.00038 0.00000 0.09371 0.09237 1.05691 D14 -1.11902 0.00136 0.00000 0.08947 0.08910 -1.02993 D15 3.01352 0.00109 0.00000 0.11234 0.11174 3.12526 D16 -0.20184 0.00020 0.00000 0.17292 0.17143 -0.03041 D17 2.92131 0.00033 0.00000 0.20402 0.20234 3.12365 D18 2.86628 0.00025 0.00000 0.24292 0.24204 3.10833 D19 -0.29375 0.00038 0.00000 0.27402 0.27295 -0.02080 D20 -0.07090 0.00000 0.00000 0.04818 0.04881 -0.02209 D21 3.07529 -0.00002 0.00000 0.04128 0.04192 3.11721 D22 -3.13534 0.00005 0.00000 -0.02468 -0.02531 3.12254 D23 0.01086 0.00003 0.00000 -0.03157 -0.03221 -0.02135 D24 -0.33186 -0.00120 0.00000 -0.18239 -0.18297 -0.51482 D25 -3.11423 -0.00028 0.00000 -0.04269 -0.04538 3.12357 D26 1.35014 -0.00056 0.00000 -0.10946 -0.11101 1.23913 D27 2.82793 -0.00133 0.00000 -0.21326 -0.21335 2.61459 D28 0.04556 -0.00041 0.00000 -0.07356 -0.07576 -0.03020 D29 -1.77325 -0.00069 0.00000 -0.14033 -0.14139 -1.91464 D30 -0.00539 -0.00004 0.00000 -0.00370 -0.00347 -0.00886 D31 -3.13155 0.00004 0.00000 -0.00245 -0.00222 -3.13377 D32 3.11648 0.00012 0.00000 0.02974 0.02951 -3.13720 D33 -0.00968 0.00019 0.00000 0.03099 0.03076 0.02108 D34 0.47273 0.00043 0.00000 0.08253 0.08098 0.55371 D35 -2.78806 0.00036 0.00000 0.07952 0.07840 -2.70967 D36 -3.03894 -0.00034 0.00000 -0.06633 -0.06766 -3.10660 D37 -0.01655 -0.00041 0.00000 -0.06934 -0.07024 -0.08680 D38 -1.09627 -0.00086 0.00000 -0.05910 -0.05916 -1.15542 D39 1.92612 -0.00094 0.00000 -0.06210 -0.06174 1.86438 D40 1.11944 0.00023 0.00000 0.08743 0.08832 1.20777 D41 -1.20360 0.00005 0.00000 0.08146 0.08276 -1.12083 D42 -3.07430 0.00182 0.00000 0.09282 0.09351 -2.98078 D43 0.88585 0.00163 0.00000 0.08684 0.08795 0.97380 D44 -0.91880 0.00049 0.00000 0.08842 0.08726 -0.83154 D45 3.04134 0.00030 0.00000 0.08244 0.08170 3.12304 D46 -0.02382 0.00017 0.00000 0.01804 0.01742 -0.00640 D47 2.96994 -0.00009 0.00000 0.02148 0.02131 2.99126 D48 -3.04683 0.00027 0.00000 0.01982 0.01876 -3.02806 D49 -0.05306 0.00001 0.00000 0.02326 0.02266 -0.03040 D50 0.11503 0.00138 0.00000 -0.07803 -0.07847 0.03656 D51 -1.83669 -0.00062 0.00000 -0.11464 -0.11404 -1.95073 Item Value Threshold Converged? Maximum Force 0.015935 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.494439 0.001800 NO RMS Displacement 0.131824 0.001200 NO Predicted change in Energy=-3.879773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702091 -1.543285 -0.377717 2 6 0 -1.427086 -0.244527 -0.384658 3 6 0 -0.847172 0.789558 0.511481 4 6 0 0.337566 0.345864 1.299006 5 6 0 0.449810 -0.965986 1.648543 6 6 0 -0.075692 -1.960889 0.797084 7 1 0 -0.894447 -2.240396 -1.192784 8 1 0 0.775603 1.112870 1.945925 9 1 0 1.037515 -1.263941 2.518287 10 1 0 0.123959 -3.009964 0.985690 11 6 0 -1.342786 2.029104 0.631016 12 1 0 -2.201020 2.385217 0.080701 13 6 0 -2.512285 -0.064352 -1.148625 14 1 0 -2.910243 -0.822672 -1.807564 15 1 0 -3.081250 0.854940 -1.167392 16 1 0 -0.914489 2.780813 1.278334 17 16 0 1.668022 0.286584 -0.502901 18 8 0 1.827536 1.659917 -0.862655 19 8 0 0.938536 -0.786926 -1.197328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487427 0.000000 3 C 2.500776 1.486168 0.000000 4 C 2.731514 2.509438 1.490189 0.000000 5 C 2.401225 2.859572 2.461099 1.362250 0.000000 6 C 1.395323 2.483683 2.870838 2.396625 1.411016 7 H 1.089632 2.218167 3.476690 3.796789 3.391797 8 H 3.825970 3.482238 2.189876 1.094842 2.125139 9 H 3.389853 3.942151 3.434556 2.137299 1.091159 10 H 2.166191 3.454162 3.950232 3.377184 2.173338 11 C 3.766962 2.491606 1.340297 2.470444 3.635839 12 H 4.229665 2.780483 2.136492 3.476729 4.551438 13 C 2.461370 1.339315 2.501542 3.778997 4.172661 14 H 2.727578 2.135103 3.497644 4.643760 4.822362 15 H 3.469217 2.134891 2.795352 4.246242 4.869666 16 H 4.635239 3.490126 2.134875 2.738073 4.004605 17 S 2.996920 3.142572 2.758289 2.240647 2.771585 18 O 4.110314 3.801046 3.130469 2.935903 3.885822 19 O 1.983809 2.559453 2.931567 2.806432 2.893078 6 7 8 9 10 6 C 0.000000 7 H 2.169806 0.000000 8 H 3.390063 4.887223 0.000000 9 H 2.165065 4.296276 2.458745 0.000000 10 H 1.084431 2.524903 4.283041 2.496404 0.000000 11 C 4.189648 4.664321 2.656321 4.480153 5.260165 12 H 4.890691 4.972443 3.736068 5.454016 5.944115 13 C 3.649605 2.711921 4.666079 5.242741 4.492405 14 H 4.014276 2.539948 5.605395 5.873032 4.668286 15 H 4.563051 3.789968 4.963323 5.919300 5.463205 16 H 4.839309 5.596371 2.466601 4.659167 5.890425 17 S 3.127561 3.664398 2.734211 3.453874 3.932844 18 O 4.414436 4.767664 3.048597 4.539147 5.303427 19 O 2.526763 2.339321 3.676385 3.747418 3.220404 11 12 13 14 15 11 C 0.000000 12 H 1.079920 0.000000 13 C 2.986203 2.758354 0.000000 14 H 4.066475 3.789339 1.080565 0.000000 15 H 2.763185 2.162010 1.081282 1.803730 0.000000 16 H 1.080521 1.801661 4.066700 5.146931 3.792811 17 S 3.658841 4.440083 4.244418 4.888058 4.829095 18 O 3.523960 4.200624 4.678560 5.431634 4.983676 19 O 4.059224 4.642484 3.525996 3.897021 4.342269 16 17 18 19 16 H 0.000000 17 S 4.007910 0.000000 18 O 3.654988 1.428605 0.000000 19 O 4.721373 1.472006 2.624760 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994347 1.373772 -0.484354 2 6 0 1.490185 -0.023421 -0.364210 3 6 0 0.760126 -0.852914 0.629597 4 6 0 -0.319205 -0.141130 1.370590 5 6 0 -0.202985 1.198358 1.589653 6 6 0 0.467627 2.002946 0.644199 7 1 0 1.287127 1.946162 -1.364098 8 1 0 -0.868803 -0.756766 2.090044 9 1 0 -0.716994 1.674135 2.426349 10 1 0 0.450686 3.083925 0.728985 11 6 0 1.042047 -2.140992 0.869957 12 1 0 1.818434 -2.688695 0.356661 13 6 0 2.516172 -0.457619 -1.107572 14 1 0 3.024598 0.155116 -1.838105 15 1 0 2.921889 -1.457366 -1.036359 16 1 0 0.504631 -2.743233 1.588298 17 16 0 -1.651738 -0.032117 -0.427456 18 8 0 -2.046324 -1.386919 -0.650448 19 8 0 -0.764132 0.830242 -1.224508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3434488 1.0657594 0.9065450 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9010021729 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995827 -0.027528 -0.008543 -0.086594 Ang= -10.47 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) = 0.118256778111E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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 0.002343916 -0.000902380 0.004477979 2 6 0.005140801 -0.000486001 -0.001687965 3 6 0.003258739 -0.000076139 -0.001313265 4 6 -0.010766339 0.031233062 0.001802942 5 6 0.001330960 -0.029124153 0.008300704 6 6 -0.002902434 -0.000804018 -0.005747363 7 1 -0.000768534 0.000133882 -0.000058701 8 1 0.001801058 0.001914234 -0.001785352 9 1 0.001179058 -0.001153181 0.000092549 10 1 0.000738490 0.000244832 -0.000795597 11 6 0.000650086 -0.000111773 -0.000048639 12 1 -0.000183747 -0.000078902 0.000291285 13 6 -0.000266916 -0.000147320 0.000216175 14 1 0.000012047 -0.000055056 -0.000063060 15 1 -0.000050711 0.000097605 -0.000016762 16 1 -0.000070337 -0.000084128 -0.000095574 17 16 0.000447778 0.000272676 -0.006651729 18 8 -0.000468142 0.000175765 0.000597893 19 8 -0.001425773 -0.001049004 0.002484479 ------------------------------------------------------------------- Cartesian Forces: Max 0.031233062 RMS 0.006203756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029744357 RMS 0.003280585 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09118 -0.00416 0.00288 0.00903 0.01036 Eigenvalues --- 0.01257 0.01610 0.01750 0.01886 0.01956 Eigenvalues --- 0.02301 0.02622 0.02974 0.03581 0.03841 Eigenvalues --- 0.04059 0.04301 0.04504 0.04764 0.05038 Eigenvalues --- 0.05309 0.06572 0.08089 0.08455 0.08578 Eigenvalues --- 0.09638 0.09865 0.10541 0.10629 0.11098 Eigenvalues --- 0.13131 0.13820 0.15176 0.23728 0.25011 Eigenvalues --- 0.26220 0.26792 0.26922 0.27073 0.27413 Eigenvalues --- 0.27826 0.28089 0.28819 0.31589 0.36071 Eigenvalues --- 0.40865 0.43379 0.48424 0.64987 0.77083 Eigenvalues --- 0.77854 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R2 R9 1 0.75177 0.45266 -0.20959 -0.14708 -0.11967 D35 D8 R12 D24 D34 1 -0.11427 0.10757 0.10336 0.09626 -0.09335 RFO step: Lambda0=2.578742559D-05 Lambda=-4.56126703D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10025629 RMS(Int)= 0.00678955 Iteration 2 RMS(Cart)= 0.00708269 RMS(Int)= 0.00171822 Iteration 3 RMS(Cart)= 0.00008378 RMS(Int)= 0.00171668 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00171668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81083 -0.00040 0.00000 0.00509 0.00399 2.81482 R2 2.63678 -0.00349 0.00000 -0.00492 -0.00575 2.63103 R3 2.05911 0.00009 0.00000 0.00334 0.00334 2.06245 R4 3.74886 -0.00199 0.00000 -0.08906 -0.08912 3.65974 R5 2.80845 0.00120 0.00000 0.00033 0.00035 2.80880 R6 2.53094 0.00016 0.00000 0.00118 0.00118 2.53212 R7 2.81605 -0.00385 0.00000 -0.01778 -0.01666 2.79939 R8 2.53280 -0.00039 0.00000 0.00139 0.00139 2.53418 R9 2.57428 0.02974 0.00000 -0.00115 -0.00062 2.57366 R10 2.06895 0.00101 0.00000 -0.00777 -0.00777 2.06118 R11 4.23421 0.00380 0.00000 0.22291 0.22308 4.45729 R12 2.66643 0.00107 0.00000 0.01269 0.01241 2.67884 R13 2.06199 0.00102 0.00000 0.00060 0.00060 2.06259 R14 2.04928 -0.00024 0.00000 -0.00054 -0.00054 2.04874 R15 2.04075 -0.00003 0.00000 -0.00004 -0.00004 2.04072 R16 2.04189 -0.00014 0.00000 -0.00080 -0.00080 2.04109 R17 2.04197 0.00007 0.00000 0.00020 0.00020 2.04217 R18 2.04333 0.00011 0.00000 0.00049 0.00049 2.04382 R19 2.69967 -0.00003 0.00000 -0.00054 -0.00054 2.69914 R20 2.78169 -0.00036 0.00000 0.00041 0.00075 2.78244 A1 2.07610 0.00292 0.00000 0.01766 0.01636 2.09245 A2 2.05905 -0.00069 0.00000 -0.02527 -0.02464 2.03440 A3 1.63911 -0.00422 0.00000 0.00049 -0.00108 1.63803 A4 2.11481 -0.00210 0.00000 -0.00118 -0.00094 2.11388 A5 1.66162 0.00350 0.00000 -0.01527 -0.01546 1.64615 A6 1.65176 0.00015 0.00000 0.04657 0.04849 1.70025 A7 1.99824 0.00339 0.00000 0.01723 0.01554 2.01378 A8 2.11188 -0.00176 0.00000 -0.00704 -0.00636 2.10552 A9 2.17307 -0.00163 0.00000 -0.01026 -0.00954 2.16353 A10 2.00613 -0.00042 0.00000 0.00260 0.00327 2.00940 A11 2.15674 0.00063 0.00000 -0.00153 -0.00187 2.15487 A12 2.12024 -0.00021 0.00000 -0.00119 -0.00156 2.11868 A13 2.08040 -0.00161 0.00000 0.02522 0.02089 2.10130 A14 2.00618 0.00067 0.00000 0.03856 0.03115 2.03733 A15 1.62578 -0.00255 0.00000 -0.11096 -0.11077 1.51501 A16 2.08296 0.00243 0.00000 0.02291 0.01792 2.10088 A17 1.70312 -0.00112 0.00000 -0.02169 -0.02236 1.68076 A18 1.82983 0.00041 0.00000 -0.04312 -0.04005 1.78978 A19 2.08689 -0.00424 0.00000 0.01317 0.01343 2.10032 A20 2.10815 0.00300 0.00000 -0.00125 -0.00154 2.10661 A21 2.08179 0.00114 0.00000 -0.00989 -0.01011 2.07168 A22 2.05357 0.00129 0.00000 0.00212 0.00093 2.05449 A23 2.11603 -0.00102 0.00000 0.00190 0.00258 2.11861 A24 2.10434 -0.00026 0.00000 -0.00595 -0.00561 2.09874 A25 2.15723 0.00005 0.00000 0.00078 0.00078 2.15801 A26 2.15346 0.00000 0.00000 -0.00101 -0.00101 2.15245 A27 1.97239 -0.00004 0.00000 0.00028 0.00028 1.97267 A28 2.15537 -0.00004 0.00000 0.00031 0.00030 2.15567 A29 2.15392 0.00002 0.00000 0.00014 0.00012 2.15404 A30 1.97389 0.00001 0.00000 -0.00043 -0.00044 1.97345 A31 1.81664 -0.00147 0.00000 -0.01899 -0.01806 1.79859 A32 1.67540 -0.00003 0.00000 -0.00065 -0.00749 1.66791 A33 2.26218 0.00083 0.00000 -0.02921 -0.02824 2.23394 A34 2.08632 0.00202 0.00000 -0.00187 -0.01014 2.07617 D1 0.55855 0.00084 0.00000 -0.09328 -0.09298 0.46557 D2 -2.58029 0.00102 0.00000 -0.06782 -0.06799 -2.64828 D3 -2.85374 0.00098 0.00000 -0.12850 -0.12762 -2.98136 D4 0.29060 0.00117 0.00000 -0.10303 -0.10263 0.18797 D5 -1.15446 -0.00124 0.00000 -0.07859 -0.07683 -1.23129 D6 1.98987 -0.00105 0.00000 -0.05312 -0.05184 1.93804 D7 -0.56147 0.00174 0.00000 0.05825 0.05810 -0.50337 D8 2.72507 0.00168 0.00000 0.07377 0.07408 2.79915 D9 2.85976 0.00133 0.00000 0.09833 0.09794 2.95770 D10 -0.13688 0.00127 0.00000 0.11386 0.11392 -0.02296 D11 1.13840 -0.00066 0.00000 0.05301 0.05043 1.18883 D12 -1.85824 -0.00072 0.00000 0.06853 0.06641 -1.79183 D13 1.05691 -0.00052 0.00000 -0.16774 -0.16905 0.88786 D14 -1.02993 -0.00332 0.00000 -0.18371 -0.18349 -1.21341 D15 3.12526 -0.00174 0.00000 -0.18754 -0.18777 2.93748 D16 -0.03041 0.00059 0.00000 0.03825 0.03833 0.00792 D17 3.12365 0.00050 0.00000 0.04902 0.04835 -3.11119 D18 3.10833 0.00040 0.00000 0.01177 0.01241 3.12073 D19 -0.02080 0.00031 0.00000 0.02255 0.02243 0.00163 D20 -0.02209 -0.00013 0.00000 -0.01099 -0.01055 -0.03264 D21 3.11721 -0.00008 0.00000 -0.00004 0.00040 3.11762 D22 3.12254 0.00007 0.00000 0.01708 0.01664 3.13917 D23 -0.02135 0.00011 0.00000 0.02803 0.02759 0.00624 D24 -0.51482 0.00231 0.00000 0.05308 0.05380 -0.46103 D25 3.12357 -0.00141 0.00000 -0.12877 -0.13101 2.99256 D26 1.23913 -0.00072 0.00000 -0.03218 -0.03455 1.20458 D27 2.61459 0.00241 0.00000 0.04255 0.04400 2.65859 D28 -0.03020 -0.00132 0.00000 -0.13930 -0.14081 -0.17101 D29 -1.91464 -0.00063 0.00000 -0.04270 -0.04434 -1.95899 D30 -0.00886 0.00035 0.00000 -0.00286 -0.00244 -0.01130 D31 -3.13377 0.00005 0.00000 -0.00698 -0.00657 -3.14034 D32 -3.13720 0.00025 0.00000 0.00857 0.00815 -3.12904 D33 0.02108 -0.00005 0.00000 0.00444 0.00403 0.02511 D34 0.55371 -0.00178 0.00000 -0.09656 -0.09686 0.45685 D35 -2.70967 -0.00267 0.00000 -0.07784 -0.07902 -2.78868 D36 -3.10660 0.00154 0.00000 0.09781 0.09849 -3.00812 D37 -0.08680 0.00065 0.00000 0.11653 0.11633 0.02953 D38 -1.15542 0.00219 0.00000 0.04000 0.04175 -1.11368 D39 1.86438 0.00130 0.00000 0.05872 0.05959 1.92397 D40 1.20777 0.00052 0.00000 -0.18897 -0.18948 1.01829 D41 -1.12083 0.00019 0.00000 -0.14931 -0.14916 -1.27000 D42 -2.98078 -0.00175 0.00000 -0.18692 -0.18548 3.11692 D43 0.97380 -0.00208 0.00000 -0.14726 -0.14517 0.82864 D44 -0.83154 0.00057 0.00000 -0.18509 -0.18671 -1.01825 D45 3.12304 0.00024 0.00000 -0.14543 -0.14639 2.97665 D46 -0.00640 -0.00013 0.00000 0.04348 0.04242 0.03602 D47 2.99126 -0.00014 0.00000 0.02874 0.02734 3.01859 D48 -3.02806 0.00061 0.00000 0.02447 0.02437 -3.00369 D49 -0.03040 0.00060 0.00000 0.00973 0.00929 -0.02112 D50 0.03656 -0.00139 0.00000 0.18774 0.18530 0.22187 D51 -1.95073 0.00028 0.00000 0.22870 0.22923 -1.72150 Item Value Threshold Converged? Maximum Force 0.029744 0.000450 NO RMS Force 0.003281 0.000300 NO Maximum Displacement 0.653710 0.001800 NO RMS Displacement 0.102262 0.001200 NO Predicted change in Energy=-3.637689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692769 -1.551575 -0.347073 2 6 0 -1.369297 -0.225175 -0.388253 3 6 0 -0.833789 0.792649 0.553293 4 6 0 0.303139 0.340599 1.388461 5 6 0 0.457645 -0.979437 1.685889 6 6 0 -0.064801 -1.974130 0.821496 7 1 0 -0.962551 -2.261584 -1.130822 8 1 0 0.808780 1.102682 1.982812 9 1 0 1.065424 -1.291428 2.537114 10 1 0 0.155673 -3.020974 0.997223 11 6 0 -1.342572 2.027410 0.675247 12 1 0 -2.176905 2.390848 0.093880 13 6 0 -2.407964 -0.013569 -1.207909 14 1 0 -2.790059 -0.758389 -1.891352 15 1 0 -2.945329 0.923655 -1.258734 16 1 0 -0.950911 2.765703 1.359449 17 16 0 1.577359 0.309635 -0.596193 18 8 0 1.481607 1.656460 -1.062022 19 8 0 0.937307 -0.891452 -1.158060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489538 0.000000 3 C 2.515140 1.486352 0.000000 4 C 2.753948 2.504766 1.481371 0.000000 5 C 2.404939 2.865082 2.467968 1.361922 0.000000 6 C 1.392283 2.494804 2.884153 2.411389 1.417582 7 H 1.091402 2.205406 3.490153 3.836680 3.405102 8 H 3.837720 3.482696 2.199472 1.090732 2.132294 9 H 3.387839 3.952535 3.447598 2.136351 1.091475 10 H 2.164745 3.472977 3.964824 3.387475 2.175620 11 C 3.778427 2.491161 1.341032 2.462188 3.647370 12 H 4.235540 2.779974 2.137583 3.468440 4.564446 13 C 2.459348 1.339941 2.495966 3.770497 4.185533 14 H 2.722603 2.135928 3.494138 4.640347 4.836642 15 H 3.468705 2.135749 2.785535 4.230856 4.885980 16 H 4.649488 3.489249 2.134607 2.730314 4.014557 17 S 2.946123 3.002007 2.714454 2.358696 2.850152 18 O 3.940882 3.481691 2.952368 3.020786 3.943028 19 O 1.936649 2.521300 2.983573 2.899119 2.885458 6 7 8 9 10 6 C 0.000000 7 H 2.167979 0.000000 8 H 3.402729 4.914328 0.000000 9 H 2.164910 4.302051 2.470806 0.000000 10 H 1.084146 2.521046 4.289810 2.488019 0.000000 11 C 4.203142 4.669237 2.682007 4.503296 5.275849 12 H 4.903411 4.961822 3.760552 5.480989 5.961943 13 C 3.667792 2.673712 4.666279 5.265220 4.525409 14 H 4.032940 2.485516 5.605745 5.895778 4.705369 15 H 4.584971 3.754134 4.963165 5.949890 5.501423 16 H 4.851865 5.610277 2.500147 4.681113 5.902658 17 S 3.149939 3.653510 2.805513 3.555713 3.956402 18 O 4.372665 4.618410 3.167078 4.670871 5.279866 19 O 2.468817 2.342533 3.722656 3.718966 3.129067 11 12 13 14 15 11 C 0.000000 12 H 1.079901 0.000000 13 C 2.974379 2.743950 0.000000 14 H 4.055037 3.772903 1.080670 0.000000 15 H 2.743608 2.138386 1.081542 1.803770 0.000000 16 H 1.080096 1.801455 4.054465 5.135114 3.771700 17 S 3.618468 4.347660 4.044930 4.678937 4.612016 18 O 3.336420 3.906424 4.235451 4.976587 4.491488 19 O 4.132628 4.694589 3.458901 3.801142 4.287145 16 17 18 19 16 H 0.000000 17 S 4.030999 0.000000 18 O 3.607089 1.428322 0.000000 19 O 4.824728 1.472403 2.607171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751773 1.457774 -0.587987 2 6 0 1.374030 0.115580 -0.414680 3 6 0 0.842283 -0.692246 0.713994 4 6 0 -0.237807 -0.046634 1.495693 5 6 0 -0.327730 1.310975 1.556041 6 6 0 0.193538 2.110428 0.507855 7 1 0 1.013430 2.003430 -1.496256 8 1 0 -0.745401 -0.666394 2.235924 9 1 0 -0.884288 1.797427 2.359113 10 1 0 0.021759 3.180851 0.500227 11 6 0 1.307930 -1.907550 1.037372 12 1 0 2.100738 -2.406869 0.500416 13 6 0 2.366013 -0.286411 -1.220790 14 1 0 2.745622 0.306178 -2.040901 15 1 0 2.863954 -1.241402 -1.121892 16 1 0 0.919058 -2.493150 1.857409 17 16 0 -1.597441 -0.311509 -0.413413 18 8 0 -1.574742 -1.722779 -0.632285 19 8 0 -0.937257 0.739349 -1.205768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698414 1.1286864 0.9557473 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 350.1116918333 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996904 0.033688 -0.011234 -0.070153 Ang= 9.02 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) = 0.104790349042E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 -0.002464861 -0.002921371 0.006692814 2 6 0.000312774 -0.001741295 0.000999667 3 6 0.000329773 -0.000052662 0.000705543 4 6 -0.001912948 0.020853492 -0.004720055 5 6 0.001171912 -0.021083937 0.005622521 6 6 -0.002993150 0.002004688 -0.004306217 7 1 0.001861669 0.000120600 -0.000443735 8 1 -0.001574529 0.001596240 0.000672167 9 1 0.001169046 -0.000684495 -0.000231739 10 1 -0.000116343 0.000325874 -0.000374641 11 6 -0.000005156 0.000154540 0.000197752 12 1 0.000044917 -0.000008000 0.000039098 13 6 0.000232603 0.000034878 -0.000590141 14 1 -0.000032737 -0.000020252 0.000024390 15 1 -0.000045518 0.000025412 0.000033253 16 1 -0.000018560 -0.000069396 -0.000050952 17 16 -0.001159123 -0.002848793 -0.004159375 18 8 0.001946918 0.000360337 0.000528914 19 8 0.003253312 0.003954140 -0.000639264 ------------------------------------------------------------------- Cartesian Forces: Max 0.021083937 RMS 0.004399691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020036739 RMS 0.002245136 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08430 0.00180 0.00448 0.00977 0.00994 Eigenvalues --- 0.01261 0.01558 0.01749 0.01886 0.01957 Eigenvalues --- 0.02304 0.02519 0.02982 0.03346 0.03780 Eigenvalues --- 0.04011 0.04242 0.04420 0.04687 0.05041 Eigenvalues --- 0.05355 0.06490 0.08016 0.08455 0.08575 Eigenvalues --- 0.09622 0.09928 0.10538 0.10629 0.10989 Eigenvalues --- 0.13085 0.13767 0.15180 0.23745 0.25021 Eigenvalues --- 0.26247 0.26792 0.26922 0.27063 0.27415 Eigenvalues --- 0.27828 0.28083 0.28808 0.31842 0.36062 Eigenvalues --- 0.42001 0.45350 0.48453 0.64988 0.77083 Eigenvalues --- 0.77851 Eigenvectors required to have negative eigenvalues: R4 R11 R20 R9 R2 1 0.74901 0.43669 -0.20429 -0.14986 -0.12973 D35 D8 R12 D24 D34 1 -0.12364 0.12037 0.11130 0.10683 -0.10508 RFO step: Lambda0=4.917842988D-05 Lambda=-2.31395610D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03690839 RMS(Int)= 0.00091257 Iteration 2 RMS(Cart)= 0.00095513 RMS(Int)= 0.00025472 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00025472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81482 0.00002 0.00000 -0.00766 -0.00794 2.80687 R2 2.63103 -0.00459 0.00000 0.00148 0.00168 2.63271 R3 2.06245 -0.00022 0.00000 -0.00149 -0.00149 2.06096 R4 3.65974 0.00347 0.00000 0.00016 0.00022 3.65996 R5 2.80880 0.00116 0.00000 0.00152 0.00137 2.81017 R6 2.53212 0.00021 0.00000 0.00096 0.00096 2.53309 R7 2.79939 -0.00152 0.00000 -0.00724 -0.00709 2.79229 R8 2.53418 0.00008 0.00000 0.00103 0.00103 2.53522 R9 2.57366 0.02004 0.00000 0.06980 0.06962 2.64328 R10 2.06118 0.00075 0.00000 -0.00005 -0.00005 2.06113 R11 4.45729 0.00304 0.00000 -0.05713 -0.05714 4.40015 R12 2.67884 -0.00113 0.00000 -0.01392 -0.01390 2.66494 R13 2.06259 0.00067 0.00000 -0.00315 -0.00315 2.05944 R14 2.04874 -0.00040 0.00000 0.00084 0.00084 2.04958 R15 2.04072 -0.00006 0.00000 -0.00058 -0.00058 2.04014 R16 2.04109 -0.00009 0.00000 -0.00008 -0.00008 2.04101 R17 2.04217 0.00001 0.00000 -0.00011 -0.00011 2.04206 R18 2.04382 0.00004 0.00000 0.00021 0.00021 2.04403 R19 2.69914 0.00004 0.00000 -0.00189 -0.00189 2.69724 R20 2.78244 -0.00217 0.00000 -0.00478 -0.00458 2.77786 A1 2.09245 0.00198 0.00000 0.00187 0.00176 2.09421 A2 2.03440 0.00002 0.00000 0.01517 0.01495 2.04935 A3 1.63803 -0.00127 0.00000 0.01178 0.01153 1.64957 A4 2.11388 -0.00184 0.00000 -0.00300 -0.00383 2.11004 A5 1.64615 0.00113 0.00000 -0.02146 -0.02139 1.62476 A6 1.70025 -0.00034 0.00000 -0.03485 -0.03480 1.66544 A7 2.01378 0.00182 0.00000 0.00332 0.00311 2.01689 A8 2.10552 -0.00113 0.00000 -0.00281 -0.00277 2.10275 A9 2.16353 -0.00068 0.00000 -0.00007 -0.00003 2.16350 A10 2.00940 -0.00075 0.00000 0.00123 0.00147 2.01088 A11 2.15487 0.00060 0.00000 -0.00261 -0.00279 2.15208 A12 2.11868 0.00016 0.00000 0.00170 0.00152 2.12020 A13 2.10130 -0.00179 0.00000 -0.01170 -0.01186 2.08943 A14 2.03733 0.00015 0.00000 -0.00054 -0.00199 2.03534 A15 1.51501 0.00092 0.00000 0.04368 0.04380 1.55881 A16 2.10088 0.00152 0.00000 -0.00517 -0.00535 2.09553 A17 1.68076 -0.00140 0.00000 -0.01468 -0.01482 1.66594 A18 1.78978 0.00066 0.00000 0.02745 0.02757 1.81734 A19 2.10032 -0.00297 0.00000 -0.01123 -0.01148 2.08885 A20 2.10661 0.00195 0.00000 -0.00480 -0.00479 2.10182 A21 2.07168 0.00096 0.00000 0.01386 0.01384 2.08551 A22 2.05449 0.00154 0.00000 0.00503 0.00523 2.05973 A23 2.11861 -0.00102 0.00000 -0.00814 -0.00827 2.11034 A24 2.09874 -0.00054 0.00000 0.00161 0.00149 2.10023 A25 2.15801 0.00003 0.00000 0.00102 0.00102 2.15903 A26 2.15245 -0.00003 0.00000 -0.00096 -0.00096 2.15149 A27 1.97267 0.00000 0.00000 -0.00006 -0.00006 1.97261 A28 2.15567 0.00001 0.00000 0.00035 0.00035 2.15602 A29 2.15404 -0.00001 0.00000 -0.00041 -0.00041 2.15363 A30 1.97345 0.00000 0.00000 0.00010 0.00009 1.97354 A31 1.79859 -0.00011 0.00000 0.01395 0.01358 1.81216 A32 1.66791 -0.00011 0.00000 -0.00931 -0.00977 1.65814 A33 2.23394 0.00095 0.00000 0.03111 0.03144 2.26537 A34 2.07617 0.00137 0.00000 0.02610 0.02597 2.10214 D1 0.46557 0.00114 0.00000 0.01836 0.01847 0.48404 D2 -2.64828 0.00072 0.00000 0.00144 0.00142 -2.64686 D3 -2.98136 0.00133 0.00000 0.06691 0.06729 -2.91407 D4 0.18797 0.00092 0.00000 0.04999 0.05024 0.23821 D5 -1.23129 0.00029 0.00000 0.03610 0.03630 -1.19499 D6 1.93804 -0.00012 0.00000 0.01918 0.01926 1.95729 D7 -0.50337 -0.00003 0.00000 -0.00650 -0.00639 -0.50977 D8 2.79915 0.00019 0.00000 0.00388 0.00392 2.80308 D9 2.95770 -0.00061 0.00000 -0.06057 -0.06031 2.89739 D10 -0.02296 -0.00039 0.00000 -0.05019 -0.04999 -0.07295 D11 1.18883 -0.00056 0.00000 -0.00515 -0.00534 1.18349 D12 -1.79183 -0.00034 0.00000 0.00523 0.00498 -1.78685 D13 0.88786 -0.00002 0.00000 0.01911 0.01909 0.90696 D14 -1.21341 -0.00200 0.00000 0.01835 0.01858 -1.19483 D15 2.93748 -0.00028 0.00000 0.03170 0.03126 2.96874 D16 0.00792 0.00065 0.00000 -0.00487 -0.00490 0.00302 D17 -3.11119 0.00041 0.00000 -0.02073 -0.02085 -3.13204 D18 3.12073 0.00108 0.00000 0.01263 0.01276 3.13350 D19 0.00163 0.00083 0.00000 -0.00322 -0.00319 -0.00155 D20 -0.03264 0.00028 0.00000 0.01214 0.01219 -0.02044 D21 3.11762 0.00021 0.00000 0.00577 0.00583 3.12344 D22 3.13917 -0.00021 0.00000 -0.00634 -0.00639 3.13278 D23 0.00624 -0.00028 0.00000 -0.01270 -0.01276 -0.00652 D24 -0.46103 0.00034 0.00000 -0.00965 -0.00959 -0.47062 D25 2.99256 0.00046 0.00000 0.05157 0.05142 3.04398 D26 1.20458 -0.00075 0.00000 -0.00116 -0.00167 1.20291 D27 2.65859 0.00058 0.00000 0.00579 0.00598 2.66457 D28 -0.17101 0.00071 0.00000 0.06701 0.06699 -0.10402 D29 -1.95899 -0.00051 0.00000 0.01428 0.01390 -1.94509 D30 -0.01130 0.00013 0.00000 0.00414 0.00420 -0.00711 D31 -3.14034 0.00013 0.00000 0.00367 0.00372 -3.13661 D32 -3.12904 -0.00012 0.00000 -0.01266 -0.01272 3.14142 D33 0.02511 -0.00012 0.00000 -0.01314 -0.01319 0.01192 D34 0.45685 0.00026 0.00000 0.02051 0.02041 0.47727 D35 -2.78868 -0.00045 0.00000 -0.00322 -0.00322 -2.79190 D36 -3.00812 -0.00014 0.00000 -0.04218 -0.04217 -3.05029 D37 0.02953 -0.00086 0.00000 -0.06591 -0.06580 -0.03627 D38 -1.11368 0.00021 0.00000 -0.02046 -0.02047 -1.13414 D39 1.92397 -0.00050 0.00000 -0.04419 -0.04410 1.87987 D40 1.01829 0.00191 0.00000 0.07654 0.07670 1.09499 D41 -1.27000 0.00097 0.00000 0.04201 0.04199 -1.22801 D42 3.11692 0.00019 0.00000 0.06893 0.06882 -3.09745 D43 0.82864 -0.00075 0.00000 0.03440 0.03411 0.86274 D44 -1.01825 0.00152 0.00000 0.06609 0.06557 -0.95268 D45 2.97665 0.00057 0.00000 0.03156 0.03086 3.00751 D46 0.03602 -0.00038 0.00000 -0.01348 -0.01355 0.02247 D47 3.01859 -0.00064 0.00000 -0.02467 -0.02475 2.99385 D48 -3.00369 0.00025 0.00000 0.01085 0.01094 -2.99275 D49 -0.02112 -0.00001 0.00000 -0.00035 -0.00025 -0.02137 D50 0.22187 -0.00155 0.00000 -0.03435 -0.03501 0.18686 D51 -1.72150 -0.00170 0.00000 -0.05753 -0.05791 -1.77941 Item Value Threshold Converged? Maximum Force 0.020037 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.260974 0.001800 NO RMS Displacement 0.036851 0.001200 NO Predicted change in Energy=-1.218058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708667 -1.547230 -0.348867 2 6 0 -1.394157 -0.229821 -0.376296 3 6 0 -0.847241 0.797398 0.549500 4 6 0 0.305798 0.360797 1.363892 5 6 0 0.460749 -0.993793 1.676323 6 6 0 -0.067786 -1.974717 0.811933 7 1 0 -0.932805 -2.246875 -1.154902 8 1 0 0.784338 1.122148 1.981129 9 1 0 1.085909 -1.298662 2.515320 10 1 0 0.161565 -3.023240 0.967915 11 6 0 -1.353781 2.034838 0.659012 12 1 0 -2.194030 2.391384 0.082484 13 6 0 -2.441555 -0.025139 -1.187390 14 1 0 -2.828453 -0.774255 -1.863302 15 1 0 -2.985170 0.908842 -1.233572 16 1 0 -0.953333 2.781910 1.328376 17 16 0 1.607243 0.293032 -0.565711 18 8 0 1.619709 1.647222 -1.016550 19 8 0 0.931653 -0.881912 -1.134850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485334 0.000000 3 C 2.514667 1.487075 0.000000 4 C 2.757399 2.503384 1.477618 0.000000 5 C 2.403170 2.870118 2.487757 1.398763 0.000000 6 C 1.393173 2.493152 2.891546 2.428754 1.410224 7 H 1.090611 2.210788 3.489972 3.831242 3.395297 8 H 3.844936 3.482975 2.194784 1.090706 2.162134 9 H 3.389079 3.956588 3.463378 2.165217 1.089810 10 H 2.160977 3.468482 3.973667 3.410176 2.170255 11 C 3.776666 2.490416 1.341579 2.460381 3.674241 12 H 4.231436 2.778666 2.138396 3.466184 4.587766 13 C 2.454136 1.340452 2.497037 3.769076 4.190766 14 H 2.717443 2.136540 3.495270 4.639683 4.836941 15 H 3.463735 2.136071 2.786128 4.228196 4.895086 16 H 4.649135 3.488660 2.134523 2.729187 4.046805 17 S 2.965979 3.052484 2.742731 2.328459 2.827912 18 O 4.008948 3.607853 3.043116 3.007949 3.945848 19 O 1.936767 2.531802 2.970115 2.860023 2.852537 6 7 8 9 10 6 C 0.000000 7 H 2.165818 0.000000 8 H 3.418144 4.912595 0.000000 9 H 2.165546 4.294746 2.497324 0.000000 10 H 1.084589 2.511322 4.312620 2.494603 0.000000 11 C 4.213514 4.669109 2.674425 4.528818 5.289220 12 H 4.910788 4.963392 3.753197 5.503919 5.970843 13 C 3.665095 2.685795 4.664994 5.270192 4.517763 14 H 4.027315 2.502782 5.606091 5.896572 4.691901 15 H 4.583681 3.765228 4.958729 5.958268 5.496340 16 H 4.865840 5.608544 2.490060 4.713641 5.922220 17 S 3.137884 3.640072 2.801964 3.506855 3.929333 18 O 4.394250 4.658161 3.155888 4.630041 5.279915 19 O 2.446031 2.310786 3.707734 3.677121 3.098377 11 12 13 14 15 11 C 0.000000 12 H 1.079596 0.000000 13 C 2.972534 2.741063 0.000000 14 H 4.053114 3.769595 1.080613 0.000000 15 H 2.740652 2.134440 1.081652 1.803867 0.000000 16 H 1.080056 1.801135 4.052580 5.133147 3.768331 17 S 3.647122 4.390093 4.108587 4.743232 4.681402 18 O 3.435025 4.038101 4.395434 5.134850 4.668749 19 O 4.116866 4.686818 3.480711 3.831530 4.307905 16 17 18 19 16 H 0.000000 17 S 4.042107 0.000000 18 O 3.661521 1.427320 0.000000 19 O 4.800442 1.469979 2.623726 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841798 1.431947 -0.546877 2 6 0 1.417668 0.071328 -0.394207 3 6 0 0.827506 -0.757126 0.690582 4 6 0 -0.253274 -0.108019 1.461250 5 6 0 -0.286362 1.286116 1.570010 6 6 0 0.284231 2.079610 0.553387 7 1 0 1.088973 1.982914 -1.455047 8 1 0 -0.766327 -0.726005 2.199158 9 1 0 -0.850982 1.764008 2.370328 10 1 0 0.146216 3.155379 0.555742 11 6 0 1.237042 -2.003413 0.971441 12 1 0 2.022231 -2.511746 0.432363 13 6 0 2.411983 -0.339762 -1.193678 14 1 0 2.830435 0.265309 -1.985201 15 1 0 2.876581 -1.313252 -1.113448 16 1 0 0.804997 -2.606282 1.756558 17 16 0 -1.621185 -0.215667 -0.419960 18 8 0 -1.760341 -1.615597 -0.660946 19 8 0 -0.876749 0.800129 -1.178121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898193 1.1062793 0.9340185 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 349.4473569128 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 -0.014223 0.002392 0.024267 Ang= -3.24 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) = 0.992911257640E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 0.003356046 -0.000873399 0.002078357 2 6 -0.000229887 0.000019917 -0.000318059 3 6 0.000892414 -0.000591604 -0.000337557 4 6 0.001933519 -0.011316411 0.003285934 5 6 -0.002368455 0.010929587 -0.001954700 6 6 -0.001459282 0.000965636 -0.000054832 7 1 -0.000772776 -0.000333417 -0.000067351 8 1 -0.000360667 -0.000382935 -0.000544661 9 1 -0.000139788 0.000387361 -0.000182161 10 1 -0.000311091 -0.000102520 0.000172640 11 6 0.000055754 -0.000018802 0.000145927 12 1 -0.000063285 -0.000041856 0.000115189 13 6 -0.000074684 0.000078681 -0.000025118 14 1 -0.000004829 -0.000018234 -0.000015528 15 1 -0.000026937 0.000017815 -0.000010017 16 1 -0.000033314 -0.000022375 -0.000025738 17 16 -0.000584928 -0.000255716 0.000043750 18 8 0.000287028 0.000278356 0.000315007 19 8 -0.000094835 0.001279917 -0.002621080 ------------------------------------------------------------------- Cartesian Forces: Max 0.011316411 RMS 0.002306287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010934856 RMS 0.001216106 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 9 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07207 -0.00093 0.00537 0.00541 0.00892 Eigenvalues --- 0.01148 0.01524 0.01735 0.01886 0.01952 Eigenvalues --- 0.02289 0.02601 0.03026 0.03501 0.03922 Eigenvalues --- 0.04276 0.04387 0.04473 0.04755 0.04951 Eigenvalues --- 0.05801 0.06470 0.08048 0.08455 0.08576 Eigenvalues --- 0.09595 0.09901 0.10539 0.10629 0.11011 Eigenvalues --- 0.13108 0.13780 0.15192 0.23758 0.25062 Eigenvalues --- 0.26381 0.26792 0.26923 0.27165 0.27452 Eigenvalues --- 0.27830 0.28095 0.28813 0.32063 0.36079 Eigenvalues --- 0.44269 0.47095 0.48585 0.65620 0.77086 Eigenvalues --- 0.77867 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D35 1 0.73319 0.42699 -0.20138 0.14716 -0.14370 D34 D27 D2 D24 R9 1 -0.11996 0.11956 -0.11690 0.11599 -0.11332 RFO step: Lambda0=5.023796450D-05 Lambda=-1.27818924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11976264 RMS(Int)= 0.00574963 Iteration 2 RMS(Cart)= 0.00741015 RMS(Int)= 0.00094390 Iteration 3 RMS(Cart)= 0.00003524 RMS(Int)= 0.00094355 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00094355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80687 -0.00063 0.00000 0.00406 0.00373 2.81061 R2 2.63271 -0.00148 0.00000 0.00308 0.00254 2.63526 R3 2.06096 0.00042 0.00000 0.00371 0.00371 2.06467 R4 3.65996 0.00083 0.00000 -0.06010 -0.06060 3.59936 R5 2.81017 -0.00073 0.00000 -0.00205 -0.00241 2.80775 R6 2.53309 0.00013 0.00000 -0.00183 -0.00183 2.53126 R7 2.79229 -0.00055 0.00000 0.01188 0.01188 2.80417 R8 2.53522 -0.00004 0.00000 -0.00024 -0.00024 2.53498 R9 2.64328 -0.01093 0.00000 -0.04297 -0.04223 2.60104 R10 2.06113 -0.00073 0.00000 0.00488 0.00488 2.06602 R11 4.40015 0.00027 0.00000 -0.12149 -0.12087 4.27928 R12 2.66494 0.00030 0.00000 -0.00735 -0.00713 2.65781 R13 2.05944 -0.00033 0.00000 0.00178 0.00178 2.06123 R14 2.04958 0.00006 0.00000 -0.00071 -0.00071 2.04886 R15 2.04014 -0.00003 0.00000 0.00008 0.00008 2.04022 R16 2.04101 -0.00004 0.00000 0.00030 0.00030 2.04131 R17 2.04206 0.00002 0.00000 -0.00027 -0.00027 2.04179 R18 2.04403 0.00003 0.00000 -0.00043 -0.00043 2.04360 R19 2.69724 0.00017 0.00000 -0.00518 -0.00518 2.69206 R20 2.77786 -0.00018 0.00000 0.00429 0.00428 2.78214 A1 2.09421 -0.00119 0.00000 -0.01890 -0.02014 2.07407 A2 2.04935 -0.00013 0.00000 0.00674 0.00678 2.05613 A3 1.64957 -0.00034 0.00000 -0.02590 -0.02544 1.62413 A4 2.11004 0.00114 0.00000 0.01753 0.01860 2.12864 A5 1.62476 0.00124 0.00000 0.06557 0.06459 1.68935 A6 1.66544 -0.00026 0.00000 -0.06244 -0.06196 1.60348 A7 2.01689 -0.00102 0.00000 -0.01636 -0.01955 1.99734 A8 2.10275 0.00058 0.00000 0.01197 0.01310 2.11585 A9 2.16350 0.00044 0.00000 0.00484 0.00595 2.16944 A10 2.01088 0.00030 0.00000 0.00254 -0.00081 2.01007 A11 2.15208 -0.00001 0.00000 -0.00243 -0.00198 2.15010 A12 2.12020 -0.00030 0.00000 0.00032 0.00072 2.12092 A13 2.08943 0.00039 0.00000 0.01111 0.01075 2.10018 A14 2.03534 -0.00020 0.00000 -0.04340 -0.04231 1.99303 A15 1.55881 -0.00120 0.00000 -0.04632 -0.04682 1.51198 A16 2.09553 -0.00033 0.00000 0.00190 -0.00225 2.09329 A17 1.66594 0.00178 0.00000 0.05106 0.05078 1.71673 A18 1.81734 -0.00025 0.00000 0.07360 0.07265 1.89000 A19 2.08885 0.00135 0.00000 0.00208 0.00148 2.09033 A20 2.10182 -0.00095 0.00000 -0.00851 -0.00915 2.09267 A21 2.08551 -0.00041 0.00000 -0.00088 -0.00159 2.08392 A22 2.05973 -0.00017 0.00000 -0.00357 -0.00494 2.05479 A23 2.11034 0.00005 0.00000 -0.00997 -0.00942 2.10092 A24 2.10023 0.00011 0.00000 0.00948 0.00990 2.11013 A25 2.15903 0.00000 0.00000 -0.00057 -0.00059 2.15844 A26 2.15149 0.00002 0.00000 0.00181 0.00180 2.15329 A27 1.97261 -0.00002 0.00000 -0.00114 -0.00116 1.97145 A28 2.15602 -0.00002 0.00000 -0.00077 -0.00081 2.15521 A29 2.15363 0.00002 0.00000 0.00010 0.00006 2.15368 A30 1.97354 -0.00001 0.00000 0.00069 0.00065 1.97419 A31 1.81216 -0.00027 0.00000 -0.00968 -0.01018 1.80198 A32 1.65814 0.00024 0.00000 0.00408 0.00267 1.66082 A33 2.26537 0.00056 0.00000 0.07078 0.07047 2.33584 A34 2.10214 -0.00124 0.00000 0.01486 0.01196 2.11410 D1 0.48404 -0.00004 0.00000 0.13476 0.13420 0.61824 D2 -2.64686 0.00019 0.00000 0.08948 0.08917 -2.55769 D3 -2.91407 -0.00062 0.00000 0.16028 0.16018 -2.75390 D4 0.23821 -0.00039 0.00000 0.11500 0.11515 0.35336 D5 -1.19499 -0.00112 0.00000 0.07642 0.07709 -1.11790 D6 1.95729 -0.00089 0.00000 0.03114 0.03206 1.98935 D7 -0.50977 -0.00056 0.00000 -0.05615 -0.05591 -0.56567 D8 2.80308 -0.00043 0.00000 -0.03039 -0.02995 2.77313 D9 2.89739 0.00024 0.00000 -0.08071 -0.08092 2.81647 D10 -0.07295 0.00037 0.00000 -0.05495 -0.05496 -0.12791 D11 1.18349 -0.00038 0.00000 -0.05004 -0.05117 1.13232 D12 -1.78685 -0.00025 0.00000 -0.02428 -0.02521 -1.81206 D13 0.90696 0.00099 0.00000 0.10454 0.10236 1.00932 D14 -1.19483 0.00208 0.00000 0.11835 0.11810 -1.07673 D15 2.96874 0.00078 0.00000 0.09873 0.09971 3.06845 D16 0.00302 -0.00034 0.00000 -0.14657 -0.14587 -0.14285 D17 -3.13204 0.00000 0.00000 -0.22156 -0.22097 2.93018 D18 3.13350 -0.00057 0.00000 -0.09947 -0.09922 3.03428 D19 -0.00155 -0.00023 0.00000 -0.17447 -0.17431 -0.17587 D20 -0.02044 -0.00013 0.00000 0.03763 0.03780 0.01736 D21 3.12344 -0.00013 0.00000 0.01848 0.01865 -3.14109 D22 3.13278 0.00013 0.00000 -0.01150 -0.01167 3.12111 D23 -0.00652 0.00012 0.00000 -0.03065 -0.03082 -0.03734 D24 -0.47062 -0.00044 0.00000 0.08385 0.08436 -0.38625 D25 3.04398 0.00002 0.00000 0.17011 0.16987 -3.06933 D26 1.20291 0.00095 0.00000 0.11668 0.11635 1.31926 D27 2.66457 -0.00077 0.00000 0.15733 0.15807 2.82264 D28 -0.10402 -0.00031 0.00000 0.24359 0.24358 0.13956 D29 -1.94509 0.00061 0.00000 0.19017 0.19006 -1.75503 D30 -0.00711 -0.00006 0.00000 0.02473 0.02481 0.01771 D31 -3.13661 -0.00019 0.00000 0.01405 0.01414 -3.12247 D32 3.14142 0.00029 0.00000 -0.05483 -0.05492 3.08651 D33 0.01192 0.00017 0.00000 -0.06551 -0.06560 -0.05368 D34 0.47727 0.00035 0.00000 -0.00075 -0.00077 0.47650 D35 -2.79190 0.00026 0.00000 -0.06701 -0.06710 -2.85901 D36 -3.05029 -0.00009 0.00000 -0.09960 -0.09946 3.13344 D37 -0.03627 -0.00018 0.00000 -0.16587 -0.16580 -0.20207 D38 -1.13414 0.00066 0.00000 0.02219 0.02269 -1.11146 D39 1.87987 0.00057 0.00000 -0.04407 -0.04365 1.83622 D40 1.09499 -0.00008 0.00000 0.11561 0.11559 1.21058 D41 -1.22801 -0.00070 0.00000 0.04030 0.04118 -1.18683 D42 -3.09745 0.00026 0.00000 0.12408 0.12230 -2.97514 D43 0.86274 -0.00036 0.00000 0.04877 0.04789 0.91064 D44 -0.95268 0.00048 0.00000 0.16490 0.16683 -0.78585 D45 3.00751 -0.00014 0.00000 0.08960 0.09242 3.09993 D46 0.02247 0.00023 0.00000 -0.01314 -0.01310 0.00937 D47 2.99385 0.00010 0.00000 -0.04072 -0.04119 2.95266 D48 -2.99275 0.00036 0.00000 0.05307 0.05346 -2.93928 D49 -0.02137 0.00023 0.00000 0.02549 0.02538 0.00401 D50 0.18686 0.00008 0.00000 -0.09144 -0.09143 0.09542 D51 -1.77941 -0.00003 0.00000 -0.11329 -0.11359 -1.89300 Item Value Threshold Converged? Maximum Force 0.010935 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.452884 0.001800 NO RMS Displacement 0.122871 0.001200 NO Predicted change in Energy=-9.747512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685328 -1.551055 -0.376192 2 6 0 -1.436719 -0.267849 -0.346467 3 6 0 -0.842110 0.772467 0.532043 4 6 0 0.285686 0.313106 1.380000 5 6 0 0.432024 -1.022633 1.678161 6 6 0 -0.065262 -1.994561 0.791500 7 1 0 -0.827419 -2.205007 -1.239834 8 1 0 0.664399 1.071037 2.070940 9 1 0 1.084023 -1.328660 2.497299 10 1 0 0.187834 -3.041663 0.914112 11 6 0 -1.228535 2.056937 0.514564 12 1 0 -2.010819 2.438004 -0.124526 13 6 0 -2.532144 -0.086994 -1.095837 14 1 0 -2.942949 -0.847317 -1.744347 15 1 0 -3.104425 0.830577 -1.101837 16 1 0 -0.786580 2.818996 1.139707 17 16 0 1.547359 0.371087 -0.499566 18 8 0 1.656047 1.764178 -0.776894 19 8 0 0.854905 -0.748722 -1.158382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487310 0.000000 3 C 2.499645 1.485798 0.000000 4 C 2.739010 2.506966 1.483903 0.000000 5 C 2.397514 2.856749 2.481811 1.376413 0.000000 6 C 1.394519 2.481410 2.885698 2.407244 1.406452 7 H 1.092576 2.218543 3.464840 3.800452 3.391003 8 H 3.832178 3.471480 2.174148 1.093289 2.142832 9 H 3.381866 3.945436 3.462218 2.140349 1.090754 10 H 2.156202 3.452865 3.969174 3.388377 2.172529 11 C 3.755812 2.487839 1.341452 2.466331 3.687161 12 H 4.211039 2.774975 2.137984 3.471703 4.603603 13 C 2.464161 1.339484 2.498975 3.772269 4.166146 14 H 2.732023 2.135083 3.495594 4.640282 4.809858 15 H 3.471420 2.135033 2.791238 4.233219 4.865104 16 H 4.626613 3.487119 2.135561 2.736235 4.066084 17 S 2.948685 3.055551 2.633417 2.264497 2.815834 18 O 4.078403 3.725533 2.989581 2.938655 3.910479 19 O 1.904699 2.478303 2.837501 2.809781 2.880942 6 7 8 9 10 6 C 0.000000 7 H 2.179791 0.000000 8 H 3.401069 4.890728 0.000000 9 H 2.161951 4.288096 2.473138 0.000000 10 H 1.084211 2.523929 4.298798 2.498803 0.000000 11 C 4.224278 4.626335 2.641496 4.554275 5.306737 12 H 4.926654 4.919542 3.720949 5.535320 5.994964 13 C 3.645045 2.722646 4.646224 5.246811 4.490906 14 H 4.003470 2.563849 5.590122 5.868540 4.656647 15 H 4.560991 3.797179 4.932380 5.929518 5.467839 16 H 4.879741 5.559181 2.455177 4.748185 5.945393 17 S 3.140651 3.581038 2.806608 3.476351 3.936198 18 O 4.421638 4.704928 3.094183 4.540176 5.302005 19 O 2.490152 2.226571 3.711649 3.708480 3.161928 11 12 13 14 15 11 C 0.000000 12 H 1.079637 0.000000 13 C 2.981480 2.755147 0.000000 14 H 4.059136 3.779685 1.080471 0.000000 15 H 2.763272 2.175990 1.081424 1.803946 0.000000 16 H 1.080214 1.800611 4.060717 5.139021 3.788236 17 S 3.402372 4.132000 4.148218 4.816311 4.713062 18 O 3.174017 3.784908 4.590153 5.376489 4.862025 19 O 3.874428 4.408679 3.451651 3.844057 4.263060 16 17 18 19 16 H 0.000000 17 S 3.758556 0.000000 18 O 3.279089 1.424579 0.000000 19 O 4.550198 1.472244 2.664963 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 1.234301 1.141486 -0.539190 2 6 0 1.455134 -0.303226 -0.263271 3 6 0 0.512577 -0.891770 0.723036 4 6 0 -0.367812 0.082722 1.413867 5 6 0 -0.008894 1.409141 1.493272 6 6 0 0.817939 1.969275 0.502967 7 1 0 1.613137 1.544126 -1.481572 8 1 0 -1.004160 -0.357486 2.186240 9 1 0 -0.504356 2.064499 2.210744 10 1 0 0.971336 3.041093 0.446484 11 6 0 0.394311 -2.212119 0.928418 12 1 0 0.982026 -2.953742 0.408607 13 6 0 2.408463 -0.994393 -0.901762 14 1 0 3.075299 -0.556639 -1.630541 15 1 0 2.598985 -2.044792 -0.729016 16 1 0 -0.301983 -2.643980 1.632359 17 16 0 -1.552029 0.176875 -0.514009 18 8 0 -2.169123 -1.105364 -0.580981 19 8 0 -0.490119 0.839140 -1.289416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3385817 1.1246232 0.9315586 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 350.9073402766 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989217 0.021007 0.037296 0.140059 Ang= 16.84 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) = 0.118741921591E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-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 0.003738361 0.003425214 -0.004614863 2 6 -0.000228607 0.001439036 -0.002855702 3 6 -0.000432269 0.001407220 -0.001242815 4 6 -0.009189010 0.017273445 0.002072318 5 6 0.004513090 -0.014859663 0.001474501 6 6 0.002660797 -0.002700093 -0.001437895 7 1 -0.003618888 -0.001713115 0.002483250 8 1 0.004165002 0.000176034 -0.001806773 9 1 -0.002112975 -0.001282401 0.002363186 10 1 -0.000379211 -0.000294967 0.001223198 11 6 -0.002527608 -0.000537923 0.002156740 12 1 -0.000320875 -0.000011402 0.000204259 13 6 -0.000810351 -0.000942683 0.001590291 14 1 0.000228435 0.000133354 -0.000288087 15 1 -0.000073208 -0.000116206 0.000079226 16 1 0.000421930 0.000217261 -0.000266433 17 16 0.005632668 -0.000526345 0.001625800 18 8 -0.000517386 0.000360056 -0.001760559 19 8 -0.001149893 -0.001446823 -0.000999643 ------------------------------------------------------------------- Cartesian Forces: Max 0.017273445 RMS 0.003799195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016097300 RMS 0.002013413 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07294 0.00116 0.00179 0.00829 0.00990 Eigenvalues --- 0.01520 0.01531 0.01769 0.01885 0.01958 Eigenvalues --- 0.02309 0.02628 0.03036 0.03503 0.03931 Eigenvalues --- 0.04287 0.04444 0.04544 0.04866 0.04927 Eigenvalues --- 0.05917 0.06517 0.08044 0.08455 0.08576 Eigenvalues --- 0.09535 0.09746 0.10538 0.10629 0.11046 Eigenvalues --- 0.13148 0.13666 0.15178 0.23761 0.25082 Eigenvalues --- 0.26382 0.26792 0.26923 0.27159 0.27478 Eigenvalues --- 0.27831 0.28098 0.28810 0.32035 0.36014 Eigenvalues --- 0.44644 0.47875 0.48590 0.65822 0.77080 Eigenvalues --- 0.77868 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D35 1 0.73896 0.43641 -0.20211 0.14542 -0.13319 D34 D24 R9 D7 D27 1 -0.11921 0.11725 -0.11422 0.11376 0.11209 RFO step: Lambda0=1.025699043D-04 Lambda=-4.06758576D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06060890 RMS(Int)= 0.00138466 Iteration 2 RMS(Cart)= 0.00179788 RMS(Int)= 0.00052995 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00052994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81061 0.00227 0.00000 0.00240 0.00286 2.81347 R2 2.63526 0.00234 0.00000 -0.00213 -0.00255 2.63271 R3 2.06467 -0.00047 0.00000 -0.00083 -0.00083 2.06384 R4 3.59936 0.00042 0.00000 0.02340 0.02340 3.62276 R5 2.80775 0.00141 0.00000 0.00172 0.00181 2.80956 R6 2.53126 -0.00036 0.00000 0.00000 0.00000 2.53126 R7 2.80417 0.00197 0.00000 -0.00656 -0.00694 2.79723 R8 2.53498 0.00035 0.00000 0.00034 0.00034 2.53531 R9 2.60104 0.01610 0.00000 0.02288 0.02308 2.62412 R10 2.06602 0.00042 0.00000 -0.00545 -0.00545 2.06057 R11 4.27928 0.00338 0.00000 0.13490 0.13499 4.41427 R12 2.65781 -0.00014 0.00000 0.00942 0.00920 2.66701 R13 2.06123 0.00087 0.00000 -0.00014 -0.00014 2.06109 R14 2.04886 0.00033 0.00000 0.00032 0.00032 2.04918 R15 2.04022 0.00011 0.00000 0.00006 0.00006 2.04028 R16 2.04131 0.00017 0.00000 0.00012 0.00012 2.04142 R17 2.04179 -0.00001 0.00000 0.00011 0.00011 2.04190 R18 2.04360 -0.00006 0.00000 -0.00024 -0.00024 2.04336 R19 2.69206 0.00066 0.00000 0.00073 0.00073 2.69280 R20 2.78214 0.00308 0.00000 -0.00195 -0.00187 2.78027 A1 2.07407 0.00110 0.00000 0.00236 0.00219 2.07626 A2 2.05613 -0.00019 0.00000 -0.00396 -0.00540 2.05072 A3 1.62413 0.00162 0.00000 0.02631 0.02668 1.65081 A4 2.12864 -0.00151 0.00000 -0.01326 -0.01387 2.11477 A5 1.68935 -0.00079 0.00000 -0.01202 -0.01266 1.67669 A6 1.60348 0.00174 0.00000 0.04928 0.04963 1.65312 A7 1.99734 0.00153 0.00000 0.00886 0.00910 2.00644 A8 2.11585 -0.00118 0.00000 -0.00692 -0.00747 2.10838 A9 2.16944 -0.00033 0.00000 -0.00056 -0.00111 2.16834 A10 2.01007 -0.00044 0.00000 0.00406 0.00336 2.01343 A11 2.15010 -0.00022 0.00000 -0.00143 -0.00168 2.14842 A12 2.12092 0.00069 0.00000 0.00054 0.00029 2.12121 A13 2.10018 -0.00136 0.00000 -0.00680 -0.00654 2.09364 A14 1.99303 0.00098 0.00000 0.02857 0.02908 2.02211 A15 1.51198 0.00294 0.00000 0.04209 0.04137 1.55335 A16 2.09329 0.00075 0.00000 0.00875 0.00566 2.09894 A17 1.71673 -0.00306 0.00000 -0.05930 -0.05917 1.65755 A18 1.89000 -0.00057 0.00000 -0.04354 -0.04411 1.84588 A19 2.09033 -0.00138 0.00000 0.00033 0.00060 2.09092 A20 2.09267 0.00193 0.00000 0.01071 0.01018 2.10285 A21 2.08392 -0.00036 0.00000 -0.00349 -0.00412 2.07980 A22 2.05479 0.00012 0.00000 0.00305 0.00270 2.05749 A23 2.10092 0.00084 0.00000 0.01229 0.01206 2.11299 A24 2.11013 -0.00070 0.00000 -0.00788 -0.00815 2.10198 A25 2.15844 0.00004 0.00000 0.00011 0.00011 2.15855 A26 2.15329 -0.00002 0.00000 -0.00066 -0.00066 2.15263 A27 1.97145 -0.00001 0.00000 0.00054 0.00054 1.97199 A28 2.15521 -0.00003 0.00000 0.00034 0.00032 2.15553 A29 2.15368 0.00006 0.00000 0.00049 0.00048 2.15416 A30 1.97419 -0.00002 0.00000 -0.00069 -0.00070 1.97349 A31 1.80198 0.00064 0.00000 0.00618 0.00667 1.80865 A32 1.66082 -0.00029 0.00000 0.00371 0.00339 1.66420 A33 2.33584 -0.00182 0.00000 -0.03982 -0.04028 2.29556 A34 2.11410 0.00095 0.00000 -0.00728 -0.00810 2.10601 D1 0.61824 0.00128 0.00000 -0.03114 -0.03119 0.58705 D2 -2.55769 0.00195 0.00000 0.01136 0.01131 -2.54638 D3 -2.75390 -0.00171 0.00000 -0.10210 -0.10212 -2.85602 D4 0.35336 -0.00104 0.00000 -0.05960 -0.05962 0.29374 D5 -1.11790 0.00110 0.00000 -0.03257 -0.03218 -1.15008 D6 1.98935 0.00178 0.00000 0.00993 0.01033 1.99968 D7 -0.56567 -0.00029 0.00000 0.01778 0.01777 -0.54791 D8 2.77313 -0.00163 0.00000 -0.02318 -0.02317 2.74996 D9 2.81647 0.00264 0.00000 0.09043 0.09011 2.90658 D10 -0.12791 0.00129 0.00000 0.04946 0.04917 -0.07874 D11 1.13232 0.00135 0.00000 0.04183 0.04183 1.17415 D12 -1.81206 0.00001 0.00000 0.00087 0.00090 -1.81116 D13 1.00932 -0.00052 0.00000 0.02601 0.02577 1.03509 D14 -1.07673 -0.00181 0.00000 0.02076 0.02085 -1.05588 D15 3.06845 -0.00047 0.00000 0.02759 0.02829 3.09674 D16 -0.14285 0.00042 0.00000 0.03042 0.03067 -0.11218 D17 2.93018 0.00095 0.00000 0.08228 0.08244 3.01262 D18 3.03428 -0.00026 0.00000 -0.01344 -0.01336 3.02093 D19 -0.17587 0.00027 0.00000 0.03842 0.03841 -0.13745 D20 0.01736 -0.00072 0.00000 -0.03876 -0.03865 -0.02128 D21 -3.14109 -0.00051 0.00000 -0.02758 -0.02747 3.11462 D22 3.12111 0.00006 0.00000 0.00826 0.00815 3.12926 D23 -0.03734 0.00027 0.00000 0.01943 0.01932 -0.01802 D24 -0.38625 -0.00021 0.00000 -0.01481 -0.01475 -0.40101 D25 -3.06933 -0.00127 0.00000 -0.08539 -0.08535 3.12851 D26 1.31926 -0.00207 0.00000 -0.05915 -0.05938 1.25988 D27 2.82264 -0.00069 0.00000 -0.06563 -0.06555 2.75709 D28 0.13956 -0.00174 0.00000 -0.13621 -0.13614 0.00342 D29 -1.75503 -0.00254 0.00000 -0.10997 -0.11018 -1.86521 D30 0.01771 0.00005 0.00000 -0.01068 -0.01058 0.00713 D31 -3.12247 0.00018 0.00000 -0.00662 -0.00652 -3.12900 D32 3.08651 0.00057 0.00000 0.04452 0.04442 3.13092 D33 -0.05368 0.00070 0.00000 0.04857 0.04847 -0.00520 D34 0.47650 0.00037 0.00000 -0.00138 -0.00146 0.47504 D35 -2.85901 0.00146 0.00000 0.04271 0.04269 -2.81631 D36 3.13344 0.00151 0.00000 0.07801 0.07812 -3.07163 D37 -0.20207 0.00259 0.00000 0.12210 0.12227 -0.07980 D38 -1.11146 -0.00106 0.00000 -0.01467 -0.01423 -1.12568 D39 1.83622 0.00003 0.00000 0.02942 0.02993 1.86615 D40 1.21058 0.00014 0.00000 0.00653 0.00667 1.21725 D41 -1.18683 0.00202 0.00000 0.04622 0.04681 -1.14002 D42 -2.97514 -0.00089 0.00000 0.00435 0.00336 -2.97178 D43 0.91064 0.00099 0.00000 0.04403 0.04350 0.95414 D44 -0.78585 -0.00183 0.00000 -0.03410 -0.03260 -0.81845 D45 3.09993 0.00004 0.00000 0.00559 0.00754 3.10747 D46 0.00937 -0.00017 0.00000 0.00017 0.00045 0.00982 D47 2.95266 0.00137 0.00000 0.04376 0.04351 2.99617 D48 -2.93928 -0.00151 0.00000 -0.04528 -0.04471 -2.98399 D49 0.00401 0.00003 0.00000 -0.00169 -0.00165 0.00236 D50 0.09542 -0.00154 0.00000 -0.04585 -0.04479 0.05063 D51 -1.89300 -0.00121 0.00000 -0.03816 -0.03764 -1.93065 Item Value Threshold Converged? Maximum Force 0.016097 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.257476 0.001800 NO RMS Displacement 0.060741 0.001200 NO Predicted change in Energy=-2.311900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674599 -1.533498 -0.390581 2 6 0 -1.419719 -0.244744 -0.368140 3 6 0 -0.850873 0.793288 0.531498 4 6 0 0.277399 0.347848 1.379829 5 6 0 0.434533 -1.000393 1.672810 6 6 0 -0.054503 -1.974611 0.776391 7 1 0 -0.876553 -2.218407 -1.216943 8 1 0 0.709117 1.106199 2.033667 9 1 0 1.051697 -1.315300 2.515143 10 1 0 0.178413 -3.023313 0.924233 11 6 0 -1.302571 2.055981 0.570842 12 1 0 -2.115820 2.420157 -0.038822 13 6 0 -2.521881 -0.076679 -1.110581 14 1 0 -2.918882 -0.835797 -1.769119 15 1 0 -3.108738 0.831507 -1.108390 16 1 0 -0.884811 2.816145 1.214754 17 16 0 1.634672 0.301492 -0.520761 18 8 0 1.792297 1.677851 -0.854414 19 8 0 0.900809 -0.785797 -1.186974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488823 0.000000 3 C 2.509031 1.486757 0.000000 4 C 2.753200 2.507344 1.480230 0.000000 5 C 2.402490 2.859150 2.484382 1.388626 0.000000 6 C 1.393170 2.483185 2.890578 2.422418 1.411321 7 H 1.092136 2.216042 3.482530 3.828903 3.398998 8 H 3.841829 3.482193 2.188148 1.090404 2.154841 9 H 3.386878 3.945544 3.464212 2.157437 1.090680 10 H 2.162387 3.456111 3.972420 3.403247 2.172136 11 C 3.768693 2.487720 1.341631 2.463429 3.684194 12 H 4.222824 2.773933 2.138237 3.469082 4.597189 13 C 2.460320 1.339486 2.499107 3.770720 4.164240 14 H 2.724695 2.135316 3.496201 4.640377 4.808260 15 H 3.468938 2.135198 2.790815 4.229785 4.862685 16 H 4.641194 3.487223 2.135402 2.733217 4.064043 17 S 2.952434 3.106602 2.743546 2.335932 2.819040 18 O 4.075963 3.774902 3.112805 3.009263 3.924713 19 O 1.917083 2.519539 2.918055 2.874415 2.905483 6 7 8 9 10 6 C 0.000000 7 H 2.169927 0.000000 8 H 3.413978 4.912619 0.000000 9 H 2.163708 4.296769 2.492556 0.000000 10 H 1.084382 2.519021 4.308754 2.492174 0.000000 11 C 4.224405 4.652748 2.662485 4.548452 5.302587 12 H 4.922152 4.943686 3.741919 5.523544 5.985178 13 C 3.640159 2.702853 4.660991 5.239324 4.484943 14 H 3.997647 2.527373 5.603116 5.860915 4.651087 15 H 4.555771 3.781059 4.952170 5.920135 5.458623 16 H 4.881897 5.591059 2.476921 4.744461 5.942568 17 S 3.117139 3.625026 2.833603 3.488637 3.906792 18 O 4.405754 4.736562 3.137049 4.567423 5.279124 19 O 2.486102 2.283044 3.740176 3.742835 3.159989 11 12 13 14 15 11 C 0.000000 12 H 1.079670 0.000000 13 C 2.976935 2.747316 0.000000 14 H 4.055892 3.773603 1.080529 0.000000 15 H 2.753434 2.157237 1.081299 1.803472 0.000000 16 H 1.080276 1.801011 4.056552 5.135916 3.779105 17 S 3.591271 4.334420 4.215191 4.856612 4.808967 18 O 3.428199 4.060737 4.664347 5.417594 4.980055 19 O 4.002562 4.549334 3.496211 3.864121 4.324155 16 17 18 19 16 H 0.000000 17 S 3.960213 0.000000 18 O 3.569885 1.424968 0.000000 19 O 4.683025 1.471255 2.641005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995050 1.334839 -0.521890 2 6 0 1.471687 -0.065154 -0.350338 3 6 0 0.727576 -0.861826 0.660631 4 6 0 -0.273347 -0.108970 1.449580 5 6 0 -0.155573 1.267902 1.586082 6 6 0 0.497794 2.018622 0.585404 7 1 0 1.311391 1.868659 -1.420626 8 1 0 -0.832856 -0.688177 2.184734 9 1 0 -0.681393 1.791676 2.385305 10 1 0 0.479291 3.102526 0.611774 11 6 0 0.922094 -2.176380 0.845246 12 1 0 1.635086 -2.760800 0.283299 13 6 0 2.503854 -0.530841 -1.065874 14 1 0 3.029392 0.055464 -1.805873 15 1 0 2.900010 -1.531195 -0.958357 16 1 0 0.375708 -2.761235 1.570781 17 16 0 -1.632888 -0.008755 -0.447307 18 8 0 -2.065542 -1.355194 -0.621804 19 8 0 -0.712612 0.829444 -1.231593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3270494 1.0811243 0.9130162 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 349.0331608852 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995853 -0.032029 -0.023832 -0.081747 Ang= -10.44 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) = 0.988414796956E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.000823027 -0.000156834 0.001068289 2 6 0.002232384 -0.000007385 -0.001156893 3 6 0.001923202 0.000155210 -0.000945976 4 6 -0.002559274 -0.002635776 0.001698282 5 6 0.000385272 0.001359933 -0.001366902 6 6 -0.000244741 0.000464469 0.000000468 7 1 -0.000452721 0.000218208 0.000448312 8 1 0.001386042 0.000019120 -0.001015364 9 1 -0.000822282 0.000196311 0.000502292 10 1 0.000245178 0.000178460 -0.000197466 11 6 -0.000519195 -0.000202346 0.000917561 12 1 0.000002671 0.000011341 0.000032639 13 6 -0.000264699 -0.000305240 0.000260068 14 1 0.000063109 0.000034245 -0.000111613 15 1 -0.000052713 0.000028918 0.000019816 16 1 0.000063638 -0.000025293 -0.000100061 17 16 -0.000906421 0.000064563 -0.000894168 18 8 -0.000630336 -0.000108177 0.000153774 19 8 0.000973912 0.000710275 0.000686943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635776 RMS 0.000870710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001973492 RMS 0.000445775 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07106 0.00098 0.00525 0.00927 0.01024 Eigenvalues --- 0.01314 0.01533 0.01751 0.01892 0.01963 Eigenvalues --- 0.02315 0.02623 0.03089 0.03509 0.03956 Eigenvalues --- 0.04283 0.04458 0.04544 0.04939 0.05036 Eigenvalues --- 0.06250 0.06749 0.08161 0.08457 0.08579 Eigenvalues --- 0.09620 0.09858 0.10540 0.10630 0.11070 Eigenvalues --- 0.13136 0.13746 0.15197 0.23771 0.25094 Eigenvalues --- 0.26403 0.26792 0.26923 0.27232 0.27500 Eigenvalues --- 0.27835 0.28108 0.28857 0.32153 0.36080 Eigenvalues --- 0.44894 0.48211 0.48613 0.66025 0.77084 Eigenvalues --- 0.77883 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D35 1 0.74898 0.42812 -0.19959 0.14474 -0.12631 D7 D34 D1 R9 D2 1 0.11589 -0.11390 -0.11382 -0.11162 -0.11069 RFO step: Lambda0=7.105932067D-06 Lambda=-8.38644166D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09299133 RMS(Int)= 0.00201189 Iteration 2 RMS(Cart)= 0.00334334 RMS(Int)= 0.00039172 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00039171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81347 -0.00134 0.00000 -0.00403 -0.00430 2.80917 R2 2.63271 -0.00061 0.00000 -0.00242 -0.00236 2.63035 R3 2.06384 -0.00039 0.00000 -0.00110 -0.00110 2.06274 R4 3.62276 0.00024 0.00000 -0.00151 -0.00160 3.62116 R5 2.80956 -0.00034 0.00000 0.00095 0.00072 2.81029 R6 2.53126 0.00009 0.00000 0.00134 0.00134 2.53260 R7 2.79723 -0.00121 0.00000 -0.00488 -0.00480 2.79243 R8 2.53531 -0.00003 0.00000 -0.00039 -0.00039 2.53492 R9 2.62412 -0.00197 0.00000 -0.00451 -0.00435 2.61977 R10 2.06057 -0.00005 0.00000 -0.00033 -0.00033 2.06023 R11 4.41427 -0.00051 0.00000 -0.00426 -0.00416 4.41011 R12 2.66701 -0.00049 0.00000 -0.00043 -0.00021 2.66680 R13 2.06109 -0.00013 0.00000 -0.00108 -0.00108 2.06001 R14 2.04918 -0.00015 0.00000 -0.00037 -0.00037 2.04882 R15 2.04028 -0.00002 0.00000 -0.00013 -0.00013 2.04015 R16 2.04142 -0.00005 0.00000 -0.00068 -0.00068 2.04074 R17 2.04190 0.00002 0.00000 0.00014 0.00014 2.04204 R18 2.04336 0.00005 0.00000 0.00049 0.00049 2.04385 R19 2.69280 -0.00021 0.00000 0.00176 0.00176 2.69456 R20 2.78027 -0.00122 0.00000 -0.00290 -0.00291 2.77736 A1 2.07626 0.00006 0.00000 0.01400 0.01318 2.08944 A2 2.05072 -0.00014 0.00000 -0.00267 -0.00198 2.04875 A3 1.65081 -0.00089 0.00000 -0.04269 -0.04295 1.60786 A4 2.11477 0.00011 0.00000 -0.00927 -0.00913 2.10564 A5 1.67669 0.00059 0.00000 0.01204 0.01231 1.68900 A6 1.65312 0.00017 0.00000 0.02275 0.02288 1.67600 A7 2.00644 -0.00005 0.00000 0.00665 0.00468 2.01112 A8 2.10838 -0.00016 0.00000 -0.00309 -0.00210 2.10627 A9 2.16834 0.00020 0.00000 -0.00357 -0.00258 2.16576 A10 2.01343 -0.00008 0.00000 0.00135 -0.00052 2.01291 A11 2.14842 0.00039 0.00000 0.00424 0.00479 2.15321 A12 2.12121 -0.00030 0.00000 -0.00497 -0.00441 2.11680 A13 2.09364 0.00038 0.00000 -0.00228 -0.00275 2.09089 A14 2.02211 -0.00003 0.00000 0.00408 0.00387 2.02599 A15 1.55335 -0.00103 0.00000 -0.01552 -0.01566 1.53769 A16 2.09894 -0.00008 0.00000 0.00919 0.00944 2.10839 A17 1.65755 0.00083 0.00000 0.02235 0.02232 1.67988 A18 1.84588 -0.00051 0.00000 -0.03695 -0.03688 1.80900 A19 2.09092 0.00005 0.00000 -0.00338 -0.00385 2.08707 A20 2.10285 -0.00017 0.00000 0.00193 0.00202 2.10487 A21 2.07980 0.00016 0.00000 0.00497 0.00505 2.08484 A22 2.05749 -0.00005 0.00000 0.00546 0.00500 2.06249 A23 2.11299 0.00000 0.00000 -0.00356 -0.00335 2.10963 A24 2.10198 0.00004 0.00000 -0.00120 -0.00096 2.10102 A25 2.15855 0.00005 0.00000 0.00032 0.00032 2.15887 A26 2.15263 -0.00005 0.00000 -0.00077 -0.00077 2.15186 A27 1.97199 0.00000 0.00000 0.00042 0.00042 1.97241 A28 2.15553 0.00000 0.00000 -0.00011 -0.00012 2.15541 A29 2.15416 0.00001 0.00000 0.00003 0.00002 2.15418 A30 1.97349 -0.00001 0.00000 0.00012 0.00011 1.97360 A31 1.80865 -0.00034 0.00000 -0.01198 -0.01205 1.79660 A32 1.66420 0.00008 0.00000 0.00926 0.00872 1.67292 A33 2.29556 0.00020 0.00000 -0.01899 -0.01902 2.27655 A34 2.10601 -0.00025 0.00000 -0.01139 -0.01224 2.09377 D1 0.58705 -0.00046 0.00000 -0.09839 -0.09851 0.48854 D2 -2.54638 -0.00004 0.00000 -0.09789 -0.09803 -2.64442 D3 -2.85602 -0.00034 0.00000 -0.09280 -0.09271 -2.94873 D4 0.29374 0.00008 0.00000 -0.09230 -0.09224 0.20150 D5 -1.15008 -0.00064 0.00000 -0.09022 -0.08987 -1.23995 D6 1.99968 -0.00022 0.00000 -0.08972 -0.08940 1.91028 D7 -0.54791 0.00030 0.00000 0.02741 0.02773 -0.52018 D8 2.74996 0.00037 0.00000 0.02241 0.02270 2.77266 D9 2.90658 0.00022 0.00000 0.02023 0.02030 2.92688 D10 -0.07874 0.00029 0.00000 0.01523 0.01527 -0.06347 D11 1.17415 -0.00037 0.00000 -0.01244 -0.01256 1.16160 D12 -1.81116 -0.00030 0.00000 -0.01745 -0.01759 -1.82876 D13 1.03509 0.00013 0.00000 -0.02987 -0.03059 1.00450 D14 -1.05588 0.00012 0.00000 -0.03876 -0.03856 -1.09444 D15 3.09674 -0.00011 0.00000 -0.03532 -0.03583 3.06091 D16 -0.11218 0.00008 0.00000 0.11624 0.11626 0.00408 D17 3.01262 0.00047 0.00000 0.15762 0.15775 -3.11281 D18 3.02093 -0.00036 0.00000 0.11573 0.11577 3.13670 D19 -0.13745 0.00003 0.00000 0.15711 0.15726 0.01981 D20 -0.02128 -0.00034 0.00000 0.00225 0.00226 -0.01903 D21 3.11462 -0.00026 0.00000 0.01093 0.01094 3.12556 D22 3.12926 0.00012 0.00000 0.00275 0.00274 3.13200 D23 -0.01802 0.00020 0.00000 0.01143 0.01142 -0.00660 D24 -0.40101 0.00016 0.00000 -0.07755 -0.07752 -0.47852 D25 3.12851 -0.00055 0.00000 -0.10938 -0.10946 3.01904 D26 1.25988 0.00054 0.00000 -0.06078 -0.06085 1.19903 D27 2.75709 -0.00023 0.00000 -0.11832 -0.11816 2.63893 D28 0.00342 -0.00095 0.00000 -0.15015 -0.15011 -0.14669 D29 -1.86521 0.00015 0.00000 -0.10155 -0.10149 -1.96670 D30 0.00713 -0.00019 0.00000 -0.01732 -0.01732 -0.01019 D31 -3.12900 -0.00012 0.00000 -0.01189 -0.01189 -3.14088 D32 3.13092 0.00022 0.00000 0.02662 0.02661 -3.12565 D33 -0.00520 0.00030 0.00000 0.03205 0.03204 0.02684 D34 0.47504 -0.00031 0.00000 0.00611 0.00597 0.48101 D35 -2.81631 -0.00004 0.00000 0.03384 0.03372 -2.78260 D36 -3.07163 0.00046 0.00000 0.03805 0.03803 -3.03360 D37 -0.07980 0.00073 0.00000 0.06579 0.06578 -0.01402 D38 -1.12568 0.00036 0.00000 0.01139 0.01154 -1.11414 D39 1.86615 0.00063 0.00000 0.03912 0.03929 1.90544 D40 1.21725 -0.00058 0.00000 -0.06302 -0.06251 1.15474 D41 -1.14002 -0.00071 0.00000 -0.04176 -0.04103 -1.18104 D42 -2.97178 -0.00026 0.00000 -0.06604 -0.06621 -3.03800 D43 0.95414 -0.00039 0.00000 -0.04478 -0.04473 0.90941 D44 -0.81845 -0.00017 0.00000 -0.05801 -0.05835 -0.87680 D45 3.10747 -0.00030 0.00000 -0.03675 -0.03687 3.07060 D46 0.00982 0.00008 0.00000 0.01799 0.01806 0.02789 D47 2.99617 0.00000 0.00000 0.02273 0.02284 3.01901 D48 -2.98399 -0.00016 0.00000 -0.00912 -0.00912 -2.99311 D49 0.00236 -0.00023 0.00000 -0.00438 -0.00434 -0.00198 D50 0.05063 0.00035 0.00000 0.05287 0.05239 0.10303 D51 -1.93065 0.00065 0.00000 0.06985 0.06980 -1.86084 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.280182 0.001800 NO RMS Displacement 0.093016 0.001200 NO Predicted change in Energy=-5.184225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695242 -1.551363 -0.346899 2 6 0 -1.383015 -0.233981 -0.383022 3 6 0 -0.836957 0.791816 0.544956 4 6 0 0.312784 0.355268 1.364154 5 6 0 0.460972 -0.985371 1.684491 6 6 0 -0.067370 -1.970074 0.822673 7 1 0 -0.939446 -2.266983 -1.134134 8 1 0 0.797641 1.128615 1.960346 9 1 0 1.076453 -1.288761 2.531530 10 1 0 0.137596 -3.020031 0.998855 11 6 0 -1.352807 2.023857 0.669011 12 1 0 -2.199942 2.378411 0.101392 13 6 0 -2.424757 -0.028626 -1.200777 14 1 0 -2.808415 -0.778489 -1.877693 15 1 0 -2.966204 0.906209 -1.252671 16 1 0 -0.954865 2.768029 1.342853 17 16 0 1.583153 0.290890 -0.592451 18 8 0 1.644031 1.662094 -0.978821 19 8 0 0.866377 -0.839582 -1.199349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486550 0.000000 3 C 2.511171 1.487139 0.000000 4 C 2.753009 2.505109 1.477689 0.000000 5 C 2.404938 2.870450 2.478216 1.386321 0.000000 6 C 1.391920 2.489707 2.880526 2.417629 1.411210 7 H 1.091553 2.212243 3.490860 3.832196 3.398286 8 H 3.838536 3.478980 2.188303 1.090227 2.158327 9 H 3.390164 3.956786 3.454912 2.156105 1.090108 10 H 2.159087 3.461779 3.960550 3.399526 2.171292 11 C 3.774475 2.491088 1.341423 2.457968 3.657382 12 H 4.231810 2.779680 2.138168 3.464314 4.571837 13 C 2.457449 1.340194 2.498363 3.770991 4.191368 14 H 2.721427 2.135953 3.495959 4.640782 4.839509 15 H 3.466605 2.136074 2.788950 4.231202 4.893928 16 H 4.645408 3.489130 2.134469 2.725584 4.026080 17 S 2.940286 3.019521 2.720580 2.333728 2.841232 18 O 4.024653 3.621200 3.038846 2.994920 3.937250 19 O 1.916236 2.468381 2.933497 2.881957 2.915843 6 7 8 9 10 6 C 0.000000 7 H 2.162815 0.000000 8 H 3.412391 4.911554 0.000000 9 H 2.166265 4.296261 2.499539 0.000000 10 H 1.084187 2.505343 4.309453 2.495563 0.000000 11 C 4.198505 4.672634 2.663349 4.510401 5.269811 12 H 4.896676 4.969413 3.742085 5.485297 5.950857 13 C 3.663447 2.687161 4.660016 5.270344 4.511379 14 H 4.028049 2.502307 5.601002 5.898628 4.688072 15 H 4.580753 3.767087 4.953733 5.956605 5.488014 16 H 4.848490 5.611333 2.477954 4.690070 5.900292 17 S 3.136680 3.633131 2.799212 3.537132 3.947669 18 O 4.400786 4.704904 3.104783 4.620850 5.301212 19 O 2.497693 2.302764 3.723196 3.763688 3.180815 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.976217 2.745909 0.000000 14 H 4.056801 3.775319 1.080603 0.000000 15 H 2.746826 2.141968 1.081561 1.803817 0.000000 16 H 1.079914 1.800901 4.056096 5.136668 3.774733 17 S 3.635151 4.376183 4.066386 4.699073 4.638013 18 O 3.439079 4.056613 4.411670 5.156422 4.679811 19 O 4.076129 4.631384 3.389574 3.737376 4.211805 16 17 18 19 16 H 0.000000 17 S 4.040193 0.000000 18 O 3.656163 1.425899 0.000000 19 O 4.774366 1.469714 2.629022 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913282 1.387125 -0.540726 2 6 0 1.406238 -0.007448 -0.392432 3 6 0 0.765392 -0.794035 0.694849 4 6 0 -0.271649 -0.077933 1.466412 5 6 0 -0.214367 1.302393 1.581761 6 6 0 0.406281 2.061137 0.566567 7 1 0 1.218555 1.935232 -1.433964 8 1 0 -0.832014 -0.675493 2.185793 9 1 0 -0.740508 1.814195 2.387721 10 1 0 0.359708 3.144161 0.585347 11 6 0 1.107872 -2.056343 0.992677 12 1 0 1.869027 -2.610847 0.464750 13 6 0 2.369097 -0.481392 -1.195178 14 1 0 2.822285 0.096089 -1.988172 15 1 0 2.770474 -1.482688 -1.117235 16 1 0 0.641216 -2.626621 1.782125 17 16 0 -1.610816 -0.117845 -0.444432 18 8 0 -1.882253 -1.507229 -0.615080 19 8 0 -0.771317 0.793537 -1.234800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884801 1.1066729 0.9453383 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 349.7712681900 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 0.014070 -0.008453 -0.029004 Ang= 3.82 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) = 0.963229859212E-02 A.U. after 16 cycles NFock= 15 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 -0.000624359 -0.000447150 0.000724354 2 6 -0.001482234 0.000514853 0.000063029 3 6 -0.001595934 0.000008618 0.000115489 4 6 0.001402998 -0.000370450 -0.000092682 5 6 -0.000602914 0.000584283 -0.000548255 6 6 0.000091091 -0.000032266 0.000384682 7 1 0.000016871 0.000274464 -0.000489272 8 1 0.000046172 -0.000335015 0.000624818 9 1 0.000152042 -0.000051152 -0.000096465 10 1 0.000366701 -0.000109502 -0.000034262 11 6 -0.000091761 0.000145572 -0.000293231 12 1 0.000013932 0.000005459 -0.000040700 13 6 -0.000112321 0.000138052 0.000122754 14 1 -0.000013956 -0.000003586 0.000033497 15 1 0.000048289 -0.000015438 -0.000033260 16 1 -0.000008116 0.000045172 0.000053427 17 16 0.000620555 0.000739179 -0.000348046 18 8 0.000354636 0.000374460 0.000006597 19 8 0.001418310 -0.001465553 -0.000152473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595934 RMS 0.000531399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635831 RMS 0.000398356 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 9 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05492 0.00167 0.00542 0.00879 0.01039 Eigenvalues --- 0.01449 0.01585 0.01734 0.01890 0.01962 Eigenvalues --- 0.02321 0.02637 0.02994 0.03308 0.03884 Eigenvalues --- 0.04246 0.04442 0.04547 0.04799 0.05116 Eigenvalues --- 0.06240 0.06950 0.08185 0.08457 0.08581 Eigenvalues --- 0.09615 0.09920 0.10541 0.10630 0.11083 Eigenvalues --- 0.13112 0.13783 0.15193 0.23771 0.25103 Eigenvalues --- 0.26469 0.26792 0.26923 0.27254 0.27508 Eigenvalues --- 0.27834 0.28112 0.28867 0.32571 0.36106 Eigenvalues --- 0.45464 0.48596 0.48812 0.66562 0.77092 Eigenvalues --- 0.77889 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D7 1 0.75306 0.41564 -0.19901 0.14378 0.13360 D1 D35 D34 D2 D24 1 -0.12818 -0.12694 -0.11961 -0.11519 0.11342 RFO step: Lambda0=1.071610777D-05 Lambda=-2.07732684D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01845971 RMS(Int)= 0.00013224 Iteration 2 RMS(Cart)= 0.00015926 RMS(Int)= 0.00004299 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80917 0.00117 0.00000 0.00277 0.00272 2.81190 R2 2.63035 0.00008 0.00000 0.00088 0.00086 2.63121 R3 2.06274 0.00017 0.00000 0.00023 0.00023 2.06297 R4 3.62116 0.00123 0.00000 0.00505 0.00502 3.62618 R5 2.81029 0.00008 0.00000 -0.00046 -0.00046 2.80983 R6 2.53260 0.00000 0.00000 -0.00049 -0.00049 2.53211 R7 2.79243 0.00164 0.00000 0.00349 0.00354 2.79597 R8 2.53492 0.00019 0.00000 -0.00017 -0.00017 2.53475 R9 2.61977 -0.00064 0.00000 0.00159 0.00158 2.62135 R10 2.06023 0.00012 0.00000 0.00038 0.00038 2.06061 R11 4.41011 0.00073 0.00000 -0.00956 -0.00951 4.40059 R12 2.66680 -0.00040 0.00000 -0.00153 -0.00156 2.66524 R13 2.06001 0.00003 0.00000 0.00044 0.00044 2.06045 R14 2.04882 0.00017 0.00000 0.00036 0.00036 2.04918 R15 2.04015 0.00001 0.00000 0.00003 0.00003 2.04018 R16 2.04074 0.00006 0.00000 0.00021 0.00021 2.04096 R17 2.04204 -0.00001 0.00000 0.00003 0.00003 2.04207 R18 2.04385 -0.00004 0.00000 -0.00001 -0.00001 2.04384 R19 2.69456 0.00037 0.00000 0.00100 0.00100 2.69556 R20 2.77736 0.00096 0.00000 0.00463 0.00465 2.78201 A1 2.08944 0.00006 0.00000 -0.00248 -0.00247 2.08696 A2 2.04875 -0.00028 0.00000 -0.00482 -0.00475 2.04400 A3 1.60786 0.00113 0.00000 0.02406 0.02399 1.63185 A4 2.10564 0.00021 0.00000 0.00756 0.00749 2.11313 A5 1.68900 -0.00090 0.00000 -0.01561 -0.01557 1.67343 A6 1.67600 -0.00017 0.00000 -0.00890 -0.00879 1.66721 A7 2.01112 -0.00031 0.00000 -0.00069 -0.00081 2.01031 A8 2.10627 0.00035 0.00000 0.00045 0.00051 2.10678 A9 2.16576 -0.00004 0.00000 0.00021 0.00027 2.16602 A10 2.01291 -0.00009 0.00000 -0.00137 -0.00140 2.01151 A11 2.15321 -0.00026 0.00000 -0.00057 -0.00056 2.15264 A12 2.11680 0.00035 0.00000 0.00211 0.00211 2.11891 A13 2.09089 -0.00028 0.00000 -0.00264 -0.00265 2.08824 A14 2.02599 0.00031 0.00000 0.00323 0.00313 2.02911 A15 1.53769 0.00111 0.00000 0.01168 0.01167 1.54936 A16 2.10839 -0.00018 0.00000 -0.00647 -0.00651 2.10188 A17 1.67988 -0.00055 0.00000 -0.00154 -0.00155 1.67833 A18 1.80900 -0.00008 0.00000 0.00694 0.00694 1.81594 A19 2.08707 0.00050 0.00000 0.00268 0.00266 2.08973 A20 2.10487 -0.00023 0.00000 -0.00198 -0.00197 2.10289 A21 2.08484 -0.00027 0.00000 -0.00123 -0.00123 2.08362 A22 2.06249 -0.00009 0.00000 -0.00379 -0.00383 2.05866 A23 2.10963 0.00017 0.00000 0.00171 0.00172 2.11136 A24 2.10102 -0.00008 0.00000 0.00095 0.00095 2.10197 A25 2.15887 -0.00003 0.00000 -0.00015 -0.00015 2.15872 A26 2.15186 0.00003 0.00000 0.00016 0.00016 2.15202 A27 1.97241 0.00000 0.00000 -0.00001 -0.00001 1.97240 A28 2.15541 0.00000 0.00000 0.00022 0.00022 2.15563 A29 2.15418 0.00000 0.00000 -0.00024 -0.00024 2.15394 A30 1.97360 0.00000 0.00000 0.00002 0.00002 1.97361 A31 1.79660 0.00030 0.00000 0.00631 0.00629 1.80289 A32 1.67292 -0.00028 0.00000 -0.00437 -0.00441 1.66851 A33 2.27655 0.00029 0.00000 -0.00109 -0.00110 2.27545 A34 2.09377 -0.00005 0.00000 0.00203 0.00187 2.09563 D1 0.48854 0.00014 0.00000 0.02214 0.02215 0.51069 D2 -2.64442 0.00004 0.00000 0.02591 0.02591 -2.61850 D3 -2.94873 0.00015 0.00000 0.02439 0.02441 -2.92432 D4 0.20150 0.00005 0.00000 0.02815 0.02817 0.22967 D5 -1.23995 0.00052 0.00000 0.02649 0.02653 -1.21341 D6 1.91028 0.00042 0.00000 0.03026 0.03030 1.94058 D7 -0.52018 -0.00026 0.00000 -0.01023 -0.01022 -0.53040 D8 2.77266 -0.00020 0.00000 -0.00188 -0.00185 2.77080 D9 2.92688 -0.00017 0.00000 -0.01035 -0.01039 2.91648 D10 -0.06347 -0.00012 0.00000 -0.00201 -0.00202 -0.06550 D11 1.16160 0.00054 0.00000 0.00820 0.00814 1.16973 D12 -1.82876 0.00060 0.00000 0.01655 0.01651 -1.81225 D13 1.00450 -0.00025 0.00000 -0.02533 -0.02547 0.97903 D14 -1.09444 -0.00039 0.00000 -0.02489 -0.02484 -1.11928 D15 3.06091 -0.00039 0.00000 -0.02772 -0.02786 3.03304 D16 0.00408 0.00006 0.00000 -0.01721 -0.01718 -0.01311 D17 -3.11281 -0.00007 0.00000 -0.02535 -0.02532 -3.13813 D18 3.13670 0.00016 0.00000 -0.02112 -0.02109 3.11561 D19 0.01981 0.00003 0.00000 -0.02926 -0.02923 -0.00941 D20 -0.01903 0.00008 0.00000 -0.00265 -0.00265 -0.02168 D21 3.12556 0.00009 0.00000 -0.00349 -0.00349 3.12207 D22 3.13200 -0.00002 0.00000 0.00147 0.00146 3.13346 D23 -0.00660 -0.00001 0.00000 0.00063 0.00063 -0.00597 D24 -0.47852 -0.00019 0.00000 0.00409 0.00410 -0.47442 D25 3.01904 0.00029 0.00000 0.02277 0.02281 3.04185 D26 1.19903 -0.00019 0.00000 0.00893 0.00889 1.20792 D27 2.63893 -0.00007 0.00000 0.01200 0.01202 2.65095 D28 -0.14669 0.00041 0.00000 0.03068 0.03073 -0.11596 D29 -1.96670 -0.00007 0.00000 0.01684 0.01681 -1.94989 D30 -0.01019 0.00003 0.00000 0.00220 0.00221 -0.00798 D31 -3.14088 0.00004 0.00000 0.00168 0.00169 -3.13920 D32 -3.12565 -0.00010 0.00000 -0.00636 -0.00636 -3.13201 D33 0.02684 -0.00009 0.00000 -0.00688 -0.00689 0.01995 D34 0.48101 0.00031 0.00000 0.00876 0.00877 0.48977 D35 -2.78260 0.00028 0.00000 0.00367 0.00364 -2.77895 D36 -3.03360 -0.00010 0.00000 -0.00877 -0.00870 -3.04230 D37 -0.01402 -0.00013 0.00000 -0.01386 -0.01383 -0.02784 D38 -1.11414 -0.00063 0.00000 -0.00356 -0.00352 -1.11766 D39 1.90544 -0.00066 0.00000 -0.00865 -0.00865 1.89680 D40 1.15474 0.00046 0.00000 -0.01052 -0.01051 1.14423 D41 -1.18104 0.00016 0.00000 -0.00980 -0.00974 -1.19078 D42 -3.03800 0.00029 0.00000 -0.01196 -0.01194 -3.04994 D43 0.90941 -0.00001 0.00000 -0.01124 -0.01117 0.89823 D44 -0.87680 -0.00013 0.00000 -0.01741 -0.01744 -0.89424 D45 3.07060 -0.00043 0.00000 -0.01668 -0.01667 3.05393 D46 0.02789 -0.00012 0.00000 -0.00537 -0.00539 0.02250 D47 3.01901 -0.00016 0.00000 -0.01361 -0.01364 3.00537 D48 -2.99311 -0.00009 0.00000 -0.00029 -0.00027 -2.99338 D49 -0.00198 -0.00013 0.00000 -0.00852 -0.00852 -0.01050 D50 0.10303 0.00023 0.00000 0.01959 0.01950 0.12253 D51 -1.86084 -0.00005 0.00000 0.01552 0.01551 -1.84534 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.058361 0.001800 NO RMS Displacement 0.018458 0.001200 NO Predicted change in Energy=-1.000172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689873 -1.546046 -0.356967 2 6 0 -1.389800 -0.233188 -0.382001 3 6 0 -0.840342 0.794434 0.541553 4 6 0 0.310047 0.355339 1.361861 5 6 0 0.453111 -0.987190 1.680229 6 6 0 -0.067612 -1.970850 0.813947 7 1 0 -0.923633 -2.249833 -1.158089 8 1 0 0.786985 1.121824 1.973466 9 1 0 1.064854 -1.292116 2.529723 10 1 0 0.145263 -3.020509 0.983589 11 6 0 -1.347522 2.031072 0.654102 12 1 0 -2.190294 2.387085 0.080904 13 6 0 -2.445676 -0.035813 -1.183000 14 1 0 -2.832643 -0.787454 -1.856071 15 1 0 -2.997087 0.893745 -1.223348 16 1 0 -0.946620 2.777752 1.323584 17 16 0 1.602347 0.292144 -0.574317 18 8 0 1.661851 1.660175 -0.973875 19 8 0 0.896631 -0.848642 -1.180845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487992 0.000000 3 C 2.511538 1.486897 0.000000 4 C 2.751268 2.505374 1.479563 0.000000 5 C 2.401853 2.866642 2.478667 1.387159 0.000000 6 C 1.392375 2.489567 2.884113 2.419502 1.410383 7 H 1.091677 2.210539 3.487590 3.828712 3.397903 8 H 3.837910 3.481764 2.192203 1.090426 2.155319 9 H 3.387702 3.952821 3.454893 2.155863 1.090343 10 H 2.160691 3.462718 3.964922 3.400970 2.171282 11 C 3.774988 2.490416 1.341332 2.461003 3.661301 12 H 4.232317 2.778651 2.138014 3.467066 4.575059 13 C 2.458857 1.339936 2.498097 3.771383 4.184037 14 H 2.722910 2.135857 3.495745 4.640858 4.831303 15 H 3.467914 2.135700 2.788599 4.232059 4.885954 16 H 4.646008 3.488723 2.134576 2.729242 4.032522 17 S 2.946261 3.043995 2.732067 2.328694 2.835563 18 O 4.023808 3.639740 3.050737 2.997603 3.938764 19 O 1.918891 2.498940 2.946766 2.873848 2.898561 6 7 8 9 10 6 C 0.000000 7 H 2.167841 0.000000 8 H 3.411664 4.909269 0.000000 9 H 2.164958 4.297820 2.492738 0.000000 10 H 1.084380 2.514611 4.307039 2.494698 0.000000 11 C 4.204652 4.667962 2.669002 4.514542 5.277825 12 H 4.902523 4.963924 3.747915 5.489009 5.959173 13 C 3.658874 2.686842 4.664065 5.261789 4.507270 14 H 4.021793 2.504007 5.604677 5.889003 4.681680 15 H 4.575839 3.766372 4.958915 5.946671 5.483276 16 H 4.856089 5.606767 2.483914 4.697299 5.909961 17 S 3.136428 3.630842 2.800782 3.526165 3.940030 18 O 4.401328 4.691143 3.121222 4.620349 5.295329 19 O 2.483609 2.297219 3.720811 3.740760 3.156951 11 12 13 14 15 11 C 0.000000 12 H 1.079614 0.000000 13 C 2.975383 2.744651 0.000000 14 H 4.055939 3.773881 1.080616 0.000000 15 H 2.745796 2.140573 1.081555 1.803832 0.000000 16 H 1.080027 1.801000 4.055401 5.135950 3.773693 17 S 3.637941 4.382034 4.106646 4.741051 4.683798 18 O 3.441540 4.059554 4.448807 5.193229 4.728145 19 O 4.086075 4.646617 3.439725 3.790403 4.266001 16 17 18 19 16 H 0.000000 17 S 4.034540 0.000000 18 O 3.651221 1.426428 0.000000 19 O 4.777078 1.472177 2.631076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899670 1.393510 -0.538164 2 6 0 1.418956 0.006809 -0.391464 3 6 0 0.779301 -0.797971 0.682797 4 6 0 -0.266869 -0.096448 1.459005 5 6 0 -0.218118 1.284125 1.584919 6 6 0 0.389757 2.057654 0.574315 7 1 0 1.189314 1.940713 -1.437293 8 1 0 -0.813763 -0.698291 2.185449 9 1 0 -0.747238 1.784619 2.396329 10 1 0 0.324412 3.139831 0.596749 11 6 0 1.123657 -2.064514 0.959312 12 1 0 1.886755 -2.608270 0.423049 13 6 0 2.404173 -0.442044 -1.180962 14 1 0 2.857363 0.148979 -1.963933 15 1 0 2.826171 -1.434643 -1.100811 16 1 0 0.657166 -2.649267 1.738355 17 16 0 -1.621789 -0.127014 -0.434688 18 8 0 -1.878008 -1.516241 -0.632417 19 8 0 -0.798832 0.811468 -1.215263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947757 1.1012870 0.9364194 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 349.5269589892 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005099 -0.000555 -0.004297 Ang= -0.77 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) = 0.953807448917E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 -0.000316186 0.000297861 -0.000217138 2 6 0.000159222 -0.000113157 0.000082408 3 6 0.000200461 -0.000114780 0.000078450 4 6 -0.000110779 -0.000178031 -0.000031709 5 6 -0.000178076 0.000134705 -0.000029564 6 6 -0.000032667 0.000051999 0.000194232 7 1 0.000045983 -0.000144346 0.000075751 8 1 0.000024643 0.000008133 -0.000079661 9 1 0.000083046 -0.000042918 -0.000028917 10 1 0.000099052 -0.000006682 -0.000015407 11 6 0.000009660 0.000060701 0.000024143 12 1 -0.000003301 0.000006124 0.000004859 13 6 -0.000037590 -0.000029253 -0.000040664 14 1 -0.000002829 0.000000736 -0.000006754 15 1 -0.000007568 0.000004156 -0.000007410 16 1 0.000003779 0.000002171 -0.000006340 17 16 -0.000477551 -0.000351253 -0.000364022 18 8 0.000097445 0.000108512 0.000124760 19 8 0.000443257 0.000305322 0.000242983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477551 RMS 0.000157335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452212 RMS 0.000074316 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 9 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04811 0.00155 0.00526 0.00768 0.01039 Eigenvalues --- 0.01495 0.01579 0.01719 0.01892 0.01963 Eigenvalues --- 0.02320 0.02558 0.02884 0.03181 0.03892 Eigenvalues --- 0.04261 0.04453 0.04557 0.04743 0.05168 Eigenvalues --- 0.06183 0.06902 0.08165 0.08457 0.08580 Eigenvalues --- 0.09591 0.09916 0.10541 0.10630 0.11117 Eigenvalues --- 0.13116 0.13792 0.15196 0.23774 0.25111 Eigenvalues --- 0.26480 0.26793 0.26924 0.27299 0.27544 Eigenvalues --- 0.27836 0.28127 0.28883 0.32665 0.36118 Eigenvalues --- 0.45803 0.48774 0.49135 0.66716 0.77093 Eigenvalues --- 0.77896 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D7 1 0.74696 0.43069 -0.18364 0.14524 0.14009 D1 D35 D34 R12 D24 1 -0.13324 -0.12875 -0.12231 0.11795 0.11649 RFO step: Lambda0=8.867900974D-07 Lambda=-6.70519321D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319503 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81190 -0.00018 0.00000 -0.00089 -0.00089 2.81100 R2 2.63121 0.00009 0.00000 0.00084 0.00084 2.63205 R3 2.06297 0.00003 0.00000 0.00022 0.00022 2.06319 R4 3.62618 0.00015 0.00000 -0.00269 -0.00269 3.62349 R5 2.80983 0.00004 0.00000 0.00026 0.00026 2.81009 R6 2.53211 0.00007 0.00000 0.00008 0.00008 2.53219 R7 2.79597 -0.00020 0.00000 -0.00020 -0.00020 2.79577 R8 2.53475 0.00006 0.00000 0.00010 0.00010 2.53485 R9 2.62135 -0.00019 0.00000 0.00016 0.00016 2.62152 R10 2.06061 -0.00003 0.00000 0.00000 0.00000 2.06060 R11 4.40059 -0.00007 0.00000 -0.00519 -0.00519 4.39541 R12 2.66524 -0.00016 0.00000 -0.00088 -0.00088 2.66436 R13 2.06045 0.00004 0.00000 0.00013 0.00013 2.06058 R14 2.04918 0.00002 0.00000 0.00008 0.00008 2.04926 R15 2.04018 0.00000 0.00000 -0.00002 -0.00002 2.04016 R16 2.04096 0.00000 0.00000 0.00002 0.00002 2.04098 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.04384 0.00001 0.00000 0.00001 0.00001 2.04385 R19 2.69556 0.00007 0.00000 -0.00009 -0.00009 2.69547 R20 2.78201 -0.00045 0.00000 -0.00176 -0.00176 2.78026 A1 2.08696 -0.00002 0.00000 -0.00059 -0.00060 2.08637 A2 2.04400 0.00013 0.00000 0.00325 0.00325 2.04724 A3 1.63185 -0.00003 0.00000 0.00192 0.00192 1.63377 A4 2.11313 -0.00011 0.00000 -0.00330 -0.00330 2.10983 A5 1.67343 -0.00001 0.00000 -0.00068 -0.00068 1.67275 A6 1.66721 0.00004 0.00000 0.00107 0.00107 1.66828 A7 2.01031 -0.00004 0.00000 -0.00042 -0.00042 2.00989 A8 2.10678 -0.00003 0.00000 0.00000 0.00000 2.10678 A9 2.16602 0.00007 0.00000 0.00043 0.00043 2.16645 A10 2.01151 0.00000 0.00000 0.00005 0.00005 2.01156 A11 2.15264 0.00005 0.00000 0.00002 0.00002 2.15266 A12 2.11891 -0.00006 0.00000 -0.00004 -0.00004 2.11888 A13 2.08824 0.00005 0.00000 0.00021 0.00021 2.08845 A14 2.02911 -0.00001 0.00000 -0.00054 -0.00054 2.02857 A15 1.54936 -0.00007 0.00000 -0.00102 -0.00102 1.54834 A16 2.10188 -0.00002 0.00000 0.00033 0.00033 2.10221 A17 1.67833 0.00005 0.00000 0.00102 0.00102 1.67935 A18 1.81594 -0.00003 0.00000 -0.00009 -0.00009 1.81584 A19 2.08973 0.00000 0.00000 -0.00055 -0.00055 2.08918 A20 2.10289 0.00003 0.00000 0.00017 0.00017 2.10306 A21 2.08362 -0.00004 0.00000 0.00019 0.00019 2.08381 A22 2.05866 0.00000 0.00000 0.00025 0.00025 2.05891 A23 2.11136 0.00003 0.00000 -0.00045 -0.00045 2.11090 A24 2.10197 -0.00003 0.00000 -0.00008 -0.00008 2.10189 A25 2.15872 0.00001 0.00000 0.00009 0.00009 2.15881 A26 2.15202 0.00000 0.00000 -0.00008 -0.00008 2.15194 A27 1.97240 -0.00001 0.00000 -0.00001 -0.00001 1.97239 A28 2.15563 0.00000 0.00000 0.00000 0.00000 2.15564 A29 2.15394 0.00001 0.00000 0.00003 0.00003 2.15397 A30 1.97361 -0.00001 0.00000 -0.00004 -0.00004 1.97357 A31 1.80289 -0.00007 0.00000 -0.00179 -0.00179 1.80110 A32 1.66851 0.00006 0.00000 0.00095 0.00095 1.66946 A33 2.27545 0.00016 0.00000 0.00487 0.00488 2.28032 A34 2.09563 -0.00001 0.00000 -0.00050 -0.00050 2.09513 D1 0.51069 -0.00001 0.00000 0.00352 0.00352 0.51421 D2 -2.61850 -0.00002 0.00000 0.00338 0.00338 -2.61513 D3 -2.92432 -0.00002 0.00000 0.00061 0.00061 -2.92371 D4 0.22967 -0.00003 0.00000 0.00047 0.00047 0.23014 D5 -1.21341 0.00002 0.00000 0.00327 0.00327 -1.21014 D6 1.94058 0.00002 0.00000 0.00313 0.00313 1.94371 D7 -0.53040 -0.00001 0.00000 -0.00156 -0.00156 -0.53196 D8 2.77080 0.00006 0.00000 0.00043 0.00043 2.77124 D9 2.91648 -0.00003 0.00000 0.00032 0.00031 2.91680 D10 -0.06550 0.00003 0.00000 0.00231 0.00231 -0.06319 D11 1.16973 -0.00005 0.00000 0.00017 0.00017 1.16990 D12 -1.81225 0.00002 0.00000 0.00217 0.00217 -1.81008 D13 0.97903 -0.00005 0.00000 -0.00274 -0.00274 0.97629 D14 -1.11928 -0.00002 0.00000 -0.00234 -0.00234 -1.12162 D15 3.03304 0.00009 0.00000 0.00095 0.00095 3.03400 D16 -0.01311 -0.00002 0.00000 -0.00346 -0.00346 -0.01657 D17 -3.13813 -0.00002 0.00000 -0.00574 -0.00574 3.13932 D18 3.11561 -0.00001 0.00000 -0.00332 -0.00332 3.11229 D19 -0.00941 -0.00002 0.00000 -0.00559 -0.00559 -0.01500 D20 -0.02168 0.00000 0.00000 0.00018 0.00018 -0.02150 D21 3.12207 0.00001 0.00000 -0.00004 -0.00004 3.12203 D22 3.13346 -0.00001 0.00000 0.00003 0.00003 3.13350 D23 -0.00597 0.00000 0.00000 -0.00019 -0.00019 -0.00616 D24 -0.47442 -0.00001 0.00000 0.00134 0.00134 -0.47309 D25 3.04185 -0.00005 0.00000 0.00126 0.00126 3.04311 D26 1.20792 0.00002 0.00000 0.00194 0.00194 1.20986 D27 2.65095 0.00000 0.00000 0.00356 0.00356 2.65451 D28 -0.11596 -0.00004 0.00000 0.00349 0.00349 -0.11247 D29 -1.94989 0.00002 0.00000 0.00417 0.00417 -1.94572 D30 -0.00798 0.00001 0.00000 0.00069 0.00069 -0.00729 D31 -3.13920 0.00001 0.00000 0.00072 0.00072 -3.13848 D32 -3.13201 0.00000 0.00000 -0.00172 -0.00172 -3.13373 D33 0.01995 0.00000 0.00000 -0.00169 -0.00169 0.01826 D34 0.48977 0.00001 0.00000 0.00073 0.00073 0.49050 D35 -2.77895 -0.00006 0.00000 -0.00097 -0.00097 -2.77992 D36 -3.04230 0.00005 0.00000 0.00062 0.00062 -3.04168 D37 -0.02784 -0.00001 0.00000 -0.00108 -0.00108 -0.02893 D38 -1.11766 0.00005 0.00000 0.00130 0.00130 -1.11636 D39 1.89680 -0.00002 0.00000 -0.00041 -0.00041 1.89639 D40 1.14423 0.00008 0.00000 0.00302 0.00301 1.14725 D41 -1.19078 -0.00009 0.00000 -0.00205 -0.00205 -1.19283 D42 -3.04994 0.00012 0.00000 0.00315 0.00315 -3.04679 D43 0.89823 -0.00005 0.00000 -0.00192 -0.00192 0.89632 D44 -0.89424 0.00011 0.00000 0.00386 0.00385 -0.89039 D45 3.05393 -0.00006 0.00000 -0.00121 -0.00121 3.05272 D46 0.02250 0.00000 0.00000 -0.00066 -0.00066 0.02184 D47 3.00537 -0.00005 0.00000 -0.00268 -0.00268 3.00269 D48 -2.99338 0.00006 0.00000 0.00103 0.00103 -2.99235 D49 -0.01050 0.00000 0.00000 -0.00099 -0.00099 -0.01149 D50 0.12253 0.00008 0.00000 0.00283 0.00283 0.12536 D51 -1.84534 0.00006 0.00000 0.00214 0.00214 -1.84320 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.014637 0.001800 NO RMS Displacement 0.003195 0.001200 NO Predicted change in Energy=-2.908122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689171 -1.545073 -0.358779 2 6 0 -1.390694 -0.233569 -0.381970 3 6 0 -0.840243 0.794200 0.541049 4 6 0 0.309408 0.354516 1.361884 5 6 0 0.452081 -0.988178 1.680113 6 6 0 -0.067588 -1.970740 0.812710 7 1 0 -0.920941 -2.251118 -1.158653 8 1 0 0.785882 1.121076 1.973754 9 1 0 1.064003 -1.293607 2.529386 10 1 0 0.146890 -3.020415 0.980499 11 6 0 -1.344507 2.032340 0.650797 12 1 0 -2.185731 2.389485 0.076045 13 6 0 -2.448406 -0.037321 -1.180890 14 1 0 -2.835753 -0.789288 -1.853378 15 1 0 -3.001200 0.891483 -1.219828 16 1 0 -0.942440 2.779192 1.319406 17 16 0 1.599863 0.293583 -0.572297 18 8 0 1.661117 1.663148 -0.966129 19 8 0 0.897418 -0.847785 -1.179275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487520 0.000000 3 C 2.510918 1.487033 0.000000 4 C 2.750687 2.505437 1.479456 0.000000 5 C 2.402013 2.866607 2.478798 1.387246 0.000000 6 C 1.392820 2.489103 2.883694 2.418788 1.409919 7 H 1.091794 2.212331 3.488475 3.828341 3.396880 8 H 3.837296 3.481663 2.191751 1.090425 2.155598 9 H 3.387971 3.952873 3.455224 2.156103 1.090413 10 H 2.160855 3.462224 3.964698 3.400298 2.170849 11 C 3.774466 2.490599 1.341387 2.460929 3.662069 12 H 4.231963 2.778898 2.138107 3.467016 4.575990 13 C 2.458474 1.339979 2.498537 3.771575 4.183574 14 H 2.722655 2.135899 3.496108 4.640930 4.830627 15 H 3.467519 2.135762 2.789244 4.232457 4.885481 16 H 4.645397 3.488888 2.134591 2.729099 4.033345 17 S 2.943793 3.042620 2.728419 2.325949 2.834371 18 O 4.023109 3.640374 3.046877 2.993205 3.936229 19 O 1.917469 2.499682 2.945351 2.872067 2.897263 6 7 8 9 10 6 C 0.000000 7 H 2.166356 0.000000 8 H 3.411123 4.908860 0.000000 9 H 2.164713 4.296331 2.493345 0.000000 10 H 1.084421 2.511583 4.306601 2.494396 0.000000 11 C 4.204925 4.669211 2.668178 4.515743 5.278569 12 H 4.903139 4.965820 3.747084 5.490429 5.960383 13 C 3.657985 2.689710 4.664148 5.261313 4.506219 14 H 4.020771 2.507208 5.604700 5.888213 4.680271 15 H 4.574890 3.769239 4.959200 5.946183 5.482230 16 H 4.856332 5.607607 2.482864 4.698675 5.910747 17 S 3.134612 3.629569 2.798157 3.525159 3.937624 18 O 4.399754 4.693141 3.114930 4.617095 5.293204 19 O 2.481989 2.296998 3.718930 3.739073 3.154082 11 12 13 14 15 11 C 0.000000 12 H 1.079606 0.000000 13 C 2.976099 2.745591 0.000000 14 H 4.056635 3.774891 1.080616 0.000000 15 H 2.746893 2.142028 1.081561 1.803815 0.000000 16 H 1.080039 1.800997 4.056126 5.136657 3.774870 17 S 3.631604 4.375371 4.107111 4.742200 4.684715 18 O 3.432860 4.051164 4.452628 5.198412 4.732549 19 O 4.082953 4.643442 3.442585 3.793996 4.269182 16 17 18 19 16 H 0.000000 17 S 4.027418 0.000000 18 O 3.639743 1.426382 0.000000 19 O 4.773200 1.471248 2.633145 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905371 1.390084 -0.535844 2 6 0 1.420703 0.002562 -0.387759 3 6 0 0.773469 -0.801292 0.682836 4 6 0 -0.271686 -0.096270 1.457035 5 6 0 -0.217654 1.284021 1.584824 6 6 0 0.395214 2.055501 0.576319 7 1 0 1.198410 1.940055 -1.432323 8 1 0 -0.822773 -0.697098 2.181144 9 1 0 -0.747598 1.785928 2.394915 10 1 0 0.332281 3.137873 0.598219 11 6 0 1.108870 -2.070969 0.956233 12 1 0 1.869866 -2.618025 0.420355 13 6 0 2.408805 -0.447861 -1.172818 14 1 0 2.867234 0.142826 -1.952987 15 1 0 2.828264 -1.441440 -1.091400 16 1 0 0.636408 -2.655109 1.732148 17 16 0 -1.618967 -0.121279 -0.438815 18 8 0 -1.881572 -1.509717 -0.633351 19 8 0 -0.793074 0.816065 -1.215897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957628 1.1026529 0.9366039 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 349.5866853550 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000460 0.001332 0.001819 Ang= -0.26 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) = 0.953647438303E-02 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 0.000052060 -0.000204064 -0.000068757 2 6 0.000015698 0.000054334 -0.000037908 3 6 0.000017471 -0.000004531 -0.000049886 4 6 -0.000073725 0.000021127 -0.000045551 5 6 -0.000041356 0.000027378 0.000064689 6 6 0.000023920 -0.000071144 0.000173754 7 1 -0.000084134 0.000124599 -0.000059244 8 1 0.000042867 -0.000008903 -0.000005413 9 1 0.000013288 -0.000010626 -0.000009960 10 1 0.000020251 -0.000015787 0.000019099 11 6 -0.000041573 -0.000015510 0.000033970 12 1 -0.000007592 -0.000002801 0.000010092 13 6 0.000001497 0.000007806 0.000014228 14 1 0.000006864 -0.000000836 -0.000006308 15 1 -0.000005671 -0.000001094 0.000004574 16 1 0.000004967 0.000004238 -0.000006588 17 16 0.000209013 0.000286255 0.000065650 18 8 0.000045762 0.000013064 -0.000001881 19 8 -0.000199607 -0.000203504 -0.000094559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286255 RMS 0.000079760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314343 RMS 0.000047310 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 9 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04925 -0.00115 0.00570 0.00864 0.01032 Eigenvalues --- 0.01503 0.01559 0.01732 0.01895 0.01966 Eigenvalues --- 0.02319 0.02441 0.02957 0.03046 0.04144 Eigenvalues --- 0.04267 0.04469 0.04587 0.04844 0.05536 Eigenvalues --- 0.06164 0.06863 0.08160 0.08458 0.08580 Eigenvalues --- 0.09578 0.09914 0.10542 0.10631 0.11135 Eigenvalues --- 0.13119 0.13795 0.15197 0.23777 0.25128 Eigenvalues --- 0.26484 0.26793 0.26924 0.27357 0.27748 Eigenvalues --- 0.27850 0.28195 0.29014 0.32857 0.36124 Eigenvalues --- 0.46008 0.48820 0.49453 0.66839 0.77094 Eigenvalues --- 0.77900 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D1 D7 1 -0.74188 -0.43100 0.19126 0.14666 -0.14386 D8 D2 D34 D35 R12 1 -0.13987 0.13122 0.12459 0.12388 -0.11844 RFO step: Lambda0=7.388663251D-08 Lambda=-1.15246935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13345135 RMS(Int)= 0.00925931 Iteration 2 RMS(Cart)= 0.01491679 RMS(Int)= 0.00091375 Iteration 3 RMS(Cart)= 0.00016833 RMS(Int)= 0.00090839 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00090839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81100 0.00005 0.00000 0.00593 0.00604 2.81704 R2 2.63205 0.00018 0.00000 0.00847 0.00855 2.64060 R3 2.06319 -0.00002 0.00000 -0.00640 -0.00640 2.05680 R4 3.62349 0.00000 0.00000 0.03428 0.03448 3.65797 R5 2.81009 -0.00001 0.00000 -0.00386 -0.00419 2.80589 R6 2.53219 -0.00001 0.00000 -0.00148 -0.00148 2.53071 R7 2.79577 0.00000 0.00000 -0.00849 -0.00887 2.78690 R8 2.53485 0.00001 0.00000 0.00060 0.00060 2.53545 R9 2.62152 0.00005 0.00000 -0.00034 -0.00016 2.62136 R10 2.06060 0.00001 0.00000 0.00131 0.00131 2.06191 R11 4.39541 0.00007 0.00000 0.02078 0.02063 4.41603 R12 2.66436 0.00003 0.00000 0.00817 0.00845 2.67281 R13 2.06058 0.00000 0.00000 0.00041 0.00041 2.06099 R14 2.04926 0.00002 0.00000 -0.00003 -0.00003 2.04923 R15 2.04016 0.00000 0.00000 0.00007 0.00007 2.04023 R16 2.04098 0.00000 0.00000 0.00062 0.00062 2.04160 R17 2.04207 0.00000 0.00000 -0.00011 -0.00011 2.04196 R18 2.04385 0.00000 0.00000 -0.00053 -0.00053 2.04333 R19 2.69547 0.00002 0.00000 -0.00573 -0.00573 2.68975 R20 2.78026 0.00031 0.00000 0.00397 0.00404 2.78430 A1 2.08637 -0.00003 0.00000 -0.02498 -0.02635 2.06001 A2 2.04724 -0.00010 0.00000 -0.02522 -0.02411 2.02313 A3 1.63377 -0.00004 0.00000 0.00851 0.00805 1.64183 A4 2.10983 0.00012 0.00000 0.04866 0.04905 2.15888 A5 1.67275 0.00003 0.00000 0.00472 0.00492 1.67767 A6 1.66828 0.00000 0.00000 -0.00935 -0.00942 1.65886 A7 2.00989 0.00003 0.00000 0.00864 0.00347 2.01336 A8 2.10678 -0.00001 0.00000 -0.00817 -0.00707 2.09971 A9 2.16645 -0.00002 0.00000 -0.00140 -0.00030 2.16614 A10 2.01156 0.00000 0.00000 -0.00582 -0.01021 2.00135 A11 2.15266 -0.00001 0.00000 -0.00302 -0.00082 2.15184 A12 2.11888 0.00001 0.00000 0.00884 0.01103 2.12991 A13 2.08845 -0.00001 0.00000 0.01758 0.01606 2.10451 A14 2.02857 0.00003 0.00000 0.00046 0.00124 2.02981 A15 1.54834 0.00002 0.00000 -0.02855 -0.02949 1.51885 A16 2.10221 -0.00003 0.00000 -0.00729 -0.00704 2.09517 A17 1.67935 0.00005 0.00000 0.02142 0.02202 1.70138 A18 1.81584 -0.00005 0.00000 -0.02067 -0.02044 1.79540 A19 2.08918 0.00004 0.00000 0.00654 0.00565 2.09483 A20 2.10306 -0.00001 0.00000 -0.00076 -0.00045 2.10262 A21 2.08381 -0.00003 0.00000 -0.00880 -0.00846 2.07534 A22 2.05891 -0.00006 0.00000 -0.00873 -0.00978 2.04912 A23 2.11090 0.00005 0.00000 0.01064 0.01086 2.12176 A24 2.10189 0.00001 0.00000 -0.00634 -0.00588 2.09601 A25 2.15881 0.00000 0.00000 0.00004 0.00004 2.15885 A26 2.15194 0.00000 0.00000 0.00003 0.00003 2.15197 A27 1.97239 0.00000 0.00000 -0.00013 -0.00013 1.97226 A28 2.15564 -0.00001 0.00000 0.00048 0.00047 2.15611 A29 2.15397 0.00000 0.00000 0.00069 0.00069 2.15466 A30 1.97357 0.00000 0.00000 -0.00118 -0.00118 1.97239 A31 1.80110 0.00004 0.00000 0.03575 0.03619 1.83728 A32 1.66946 -0.00009 0.00000 -0.03664 -0.03745 1.63201 A33 2.28032 0.00002 0.00000 0.03045 0.03026 2.31058 A34 2.09513 0.00004 0.00000 0.04406 0.04327 2.13840 D1 0.51421 0.00000 0.00000 0.13992 0.13982 0.65403 D2 -2.61513 0.00001 0.00000 0.21974 0.21940 -2.39573 D3 -2.92371 0.00002 0.00000 0.14284 0.14345 -2.78026 D4 0.23014 0.00003 0.00000 0.22265 0.22303 0.45317 D5 -1.21014 -0.00001 0.00000 0.13327 0.13367 -1.07647 D6 1.94371 0.00000 0.00000 0.21309 0.21325 2.15696 D7 -0.53196 0.00000 0.00000 -0.02175 -0.02076 -0.55272 D8 2.77124 0.00001 0.00000 0.00978 0.01052 2.78176 D9 2.91680 0.00002 0.00000 -0.01142 -0.01072 2.90608 D10 -0.06319 0.00003 0.00000 0.02012 0.02057 -0.04262 D11 1.16990 -0.00003 0.00000 -0.01353 -0.01341 1.15649 D12 -1.81008 -0.00002 0.00000 0.01800 0.01787 -1.79221 D13 0.97629 0.00000 0.00000 0.02145 0.02012 0.99641 D14 -1.12162 0.00004 0.00000 0.04484 0.04492 -1.07670 D15 3.03400 -0.00010 0.00000 -0.00400 -0.00432 3.02968 D16 -0.01657 0.00002 0.00000 -0.18459 -0.18445 -0.20102 D17 3.13932 0.00004 0.00000 -0.18481 -0.18501 2.95430 D18 3.11229 0.00001 0.00000 -0.26753 -0.26749 2.84480 D19 -0.01500 0.00003 0.00000 -0.26776 -0.26806 -0.28306 D20 -0.02150 -0.00001 0.00000 -0.07036 -0.07018 -0.09168 D21 3.12203 -0.00001 0.00000 -0.06537 -0.06519 3.05684 D22 3.13350 0.00000 0.00000 0.01685 0.01668 -3.13301 D23 -0.00616 0.00000 0.00000 0.02184 0.02167 0.01550 D24 -0.47309 -0.00003 0.00000 0.13104 0.13057 -0.34252 D25 3.04311 0.00000 0.00000 0.10265 0.10195 -3.13812 D26 1.20986 0.00004 0.00000 0.14015 0.13943 1.34929 D27 2.65451 -0.00005 0.00000 0.13116 0.13102 2.78554 D28 -0.11247 -0.00002 0.00000 0.10277 0.10241 -0.01007 D29 -1.94572 0.00002 0.00000 0.14027 0.13989 -1.80583 D30 -0.00729 0.00000 0.00000 -0.00294 -0.00278 -0.01007 D31 -3.13848 0.00000 0.00000 0.00346 0.00362 -3.13486 D32 -3.13373 0.00002 0.00000 -0.00305 -0.00321 -3.13695 D33 0.01826 0.00002 0.00000 0.00335 0.00319 0.02144 D34 0.49050 0.00002 0.00000 -0.01450 -0.01538 0.47513 D35 -2.77992 0.00002 0.00000 -0.04231 -0.04269 -2.82261 D36 -3.04168 0.00000 0.00000 0.01708 0.01635 -3.02533 D37 -0.02893 0.00000 0.00000 -0.01072 -0.01096 -0.03989 D38 -1.11636 -0.00003 0.00000 0.00399 0.00392 -1.11244 D39 1.89639 -0.00004 0.00000 -0.02382 -0.02339 1.87300 D40 1.14725 0.00004 0.00000 0.04412 0.04542 1.19267 D41 -1.19283 0.00003 0.00000 0.01336 0.01545 -1.17738 D42 -3.04679 0.00003 0.00000 0.05937 0.05873 -2.98806 D43 0.89632 0.00002 0.00000 0.02861 0.02876 0.92507 D44 -0.89039 0.00000 0.00000 0.05340 0.05308 -0.83731 D45 3.05272 0.00000 0.00000 0.02263 0.02310 3.07582 D46 0.02184 0.00000 0.00000 -0.03339 -0.03314 -0.01130 D47 3.00269 0.00000 0.00000 -0.06312 -0.06231 2.94038 D48 -2.99235 0.00000 0.00000 -0.00648 -0.00683 -2.99918 D49 -0.01149 0.00000 0.00000 -0.03620 -0.03600 -0.04749 D50 0.12536 -0.00004 0.00000 -0.04704 -0.04710 0.07825 D51 -1.84320 -0.00002 0.00000 -0.07565 -0.07526 -1.91845 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.476355 0.001800 NO RMS Displacement 0.145034 0.001200 NO Predicted change in Energy=-3.415118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653169 -1.533053 -0.432445 2 6 0 -1.404262 -0.246109 -0.389266 3 6 0 -0.823402 0.799962 0.489942 4 6 0 0.247708 0.325809 1.385947 5 6 0 0.378281 -1.024182 1.676982 6 6 0 -0.072349 -1.994439 0.751762 7 1 0 -0.840613 -2.164407 -1.298985 8 1 0 0.691308 1.072447 2.046466 9 1 0 0.954335 -1.349860 2.543913 10 1 0 0.192685 -3.037446 0.885269 11 6 0 -1.240557 2.075166 0.492057 12 1 0 -2.024465 2.449947 -0.148765 13 6 0 -2.575662 -0.125625 -1.027036 14 1 0 -2.993409 -0.896272 -1.658859 15 1 0 -3.198690 0.756129 -0.967752 16 1 0 -0.813934 2.837729 1.127416 17 16 0 1.659230 0.373621 -0.475842 18 8 0 1.812476 1.752300 -0.794733 19 8 0 0.954478 -0.729789 -1.151626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490715 0.000000 3 C 2.514505 1.484813 0.000000 4 C 2.751998 2.491481 1.474762 0.000000 5 C 2.402607 2.837646 2.486082 1.387164 0.000000 6 C 1.397345 2.476408 2.905393 2.426556 1.414390 7 H 1.088410 2.196625 3.462376 3.820272 3.412066 8 H 3.839433 3.473154 2.188918 1.091117 2.151826 9 H 3.387674 3.922344 3.464228 2.155939 1.090630 10 H 2.171414 3.459226 3.989288 3.400763 2.171287 11 C 3.770805 2.488342 1.341703 2.464594 3.691969 12 H 4.221992 2.776907 2.138446 3.468440 4.601751 13 C 2.455682 1.339196 2.495667 3.741350 4.104254 14 H 2.717776 2.135408 3.493349 4.611851 4.744733 15 H 3.465052 2.135204 2.787254 4.195561 4.791539 16 H 4.643570 3.486957 2.135171 2.739282 4.078940 17 S 2.997411 3.126746 2.697771 2.336865 2.868681 18 O 4.123615 3.808601 3.083049 3.039530 3.984361 19 O 1.935713 2.525628 2.862822 2.837797 2.901671 6 7 8 9 10 6 C 0.000000 7 H 2.196516 0.000000 8 H 3.415439 4.900618 0.000000 9 H 2.163647 4.318934 2.486806 0.000000 10 H 1.084404 2.569215 4.299794 2.485792 0.000000 11 C 4.241914 4.619715 2.674647 4.556146 5.324246 12 H 4.937031 4.900692 3.753928 5.528318 6.008033 13 C 3.594880 2.690908 4.642725 5.168299 4.449647 14 H 3.943305 2.524323 5.584123 5.783919 4.605259 15 H 4.505148 3.768259 4.931293 5.832203 5.415378 16 H 4.903153 5.559632 2.495321 4.761211 5.965702 17 S 3.180107 3.656278 2.790568 3.547701 3.954586 18 O 4.470152 4.757494 3.129158 4.637494 5.328019 19 O 2.505314 2.302650 3.680368 3.747199 3.170891 11 12 13 14 15 11 C 0.000000 12 H 1.079642 0.000000 13 C 2.988918 2.776464 0.000000 14 H 4.065510 3.796896 1.080560 0.000000 15 H 2.775821 2.217783 1.081281 1.802831 0.000000 16 H 1.080366 1.801222 4.065319 5.143560 3.796030 17 S 3.498692 4.241193 4.299694 4.965804 4.897721 18 O 3.328826 3.952987 4.778737 5.555014 5.112150 19 O 3.922709 4.471081 3.583634 3.983820 4.414813 16 17 18 19 16 H 0.000000 17 S 3.841719 0.000000 18 O 3.430866 1.423352 0.000000 19 O 4.587865 1.473388 2.650339 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 1.156990 1.197859 -0.586263 2 6 0 1.452788 -0.246043 -0.362927 3 6 0 0.586989 -0.925773 0.633581 4 6 0 -0.250983 -0.019597 1.440780 5 6 0 0.068880 1.325594 1.552011 6 6 0 0.785844 1.970474 0.517318 7 1 0 1.516915 1.617726 -1.523708 8 1 0 -0.895581 -0.491134 2.184206 9 1 0 -0.349444 1.928677 2.358715 10 1 0 0.875420 3.051145 0.509679 11 6 0 0.569648 -2.255905 0.808553 12 1 0 1.174329 -2.943213 0.236194 13 6 0 2.506294 -0.819936 -0.958091 14 1 0 3.134899 -0.313840 -1.676653 15 1 0 2.812257 -1.840490 -0.773635 16 1 0 -0.064655 -2.751097 1.529411 17 16 0 -1.647772 0.153018 -0.424729 18 8 0 -2.246097 -1.130821 -0.565073 19 8 0 -0.641215 0.872557 -1.224716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3532330 1.0745471 0.8944596 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8959179480 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995618 0.003508 0.006881 0.093191 Ang= 10.73 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) = 0.106796642066E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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 0.001090043 0.002268768 0.007080149 2 6 -0.002348203 -0.002204056 0.001809454 3 6 -0.001799910 0.000339136 -0.000000256 4 6 0.002228953 -0.000620797 0.004251471 5 6 0.001062789 0.001108225 -0.002430385 6 6 -0.000637220 0.003776591 -0.008475021 7 1 0.001764630 -0.002912048 0.001287144 8 1 -0.000378702 0.000035763 0.000308464 9 1 -0.000661143 0.000313027 0.000414179 10 1 -0.001366142 0.000259685 -0.000316253 11 6 0.000038097 -0.000068717 0.000078779 12 1 0.000167976 -0.000046251 -0.000148676 13 6 0.000541361 0.000988786 -0.001931602 14 1 -0.000162443 -0.000045998 0.000246761 15 1 0.000211295 0.000098580 -0.000206848 16 1 -0.000189604 -0.000076929 0.000166733 17 16 -0.003430928 -0.007265207 -0.002586291 18 8 -0.000749287 -0.000070318 0.000046413 19 8 0.004618438 0.004121761 0.000405785 ------------------------------------------------------------------- Cartesian Forces: Max 0.008475021 RMS 0.002382325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008522762 RMS 0.001376902 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04967 0.00185 0.00319 0.00789 0.01003 Eigenvalues --- 0.01463 0.01609 0.01695 0.01888 0.01967 Eigenvalues --- 0.02342 0.02430 0.02919 0.03142 0.04226 Eigenvalues --- 0.04268 0.04442 0.04550 0.04969 0.05696 Eigenvalues --- 0.06276 0.07050 0.08180 0.08459 0.08580 Eigenvalues --- 0.09523 0.09848 0.10541 0.10631 0.11133 Eigenvalues --- 0.13069 0.13667 0.15183 0.23777 0.25124 Eigenvalues --- 0.26488 0.26793 0.26925 0.27367 0.27809 Eigenvalues --- 0.27904 0.28262 0.29130 0.32813 0.36072 Eigenvalues --- 0.46199 0.48860 0.49731 0.66965 0.77081 Eigenvalues --- 0.77902 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D7 1 -0.75831 -0.40735 0.19504 -0.14141 -0.13569 D1 R12 D35 D34 D24 1 0.12968 -0.11949 0.11718 0.11442 -0.10970 RFO step: Lambda0=1.511064357D-04 Lambda=-1.88480409D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07710963 RMS(Int)= 0.00148827 Iteration 2 RMS(Cart)= 0.00240062 RMS(Int)= 0.00024819 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00024819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81704 -0.00017 0.00000 -0.00557 -0.00542 2.81163 R2 2.64060 -0.00852 0.00000 -0.00995 -0.00997 2.63063 R3 2.05680 0.00036 0.00000 0.00533 0.00533 2.06213 R4 3.65797 0.00081 0.00000 -0.04765 -0.04752 3.61045 R5 2.80589 0.00037 0.00000 0.00393 0.00392 2.80981 R6 2.53071 0.00048 0.00000 0.00066 0.00066 2.53137 R7 2.78690 0.00179 0.00000 0.00928 0.00913 2.79603 R8 2.53545 -0.00019 0.00000 -0.00048 -0.00048 2.53497 R9 2.62136 -0.00294 0.00000 -0.00126 -0.00121 2.62015 R10 2.06191 0.00006 0.00000 -0.00154 -0.00154 2.06038 R11 4.41603 0.00036 0.00000 -0.00265 -0.00279 4.41324 R12 2.67281 -0.00011 0.00000 -0.00658 -0.00656 2.66625 R13 2.06099 -0.00011 0.00000 -0.00021 -0.00021 2.06079 R14 2.04923 -0.00062 0.00000 -0.00033 -0.00033 2.04890 R15 2.04023 -0.00005 0.00000 -0.00008 -0.00008 2.04015 R16 2.04160 -0.00003 0.00000 -0.00039 -0.00039 2.04121 R17 2.04196 -0.00005 0.00000 -0.00002 -0.00002 2.04195 R18 2.04333 -0.00005 0.00000 0.00026 0.00026 2.04358 R19 2.68975 -0.00016 0.00000 0.00357 0.00357 2.69332 R20 2.78430 -0.00639 0.00000 -0.00563 -0.00563 2.77867 A1 2.06001 0.00082 0.00000 0.01483 0.01451 2.07453 A2 2.02313 0.00176 0.00000 0.02364 0.02383 2.04696 A3 1.64183 0.00196 0.00000 0.01058 0.01036 1.65219 A4 2.15888 -0.00265 0.00000 -0.04203 -0.04195 2.11693 A5 1.67767 -0.00094 0.00000 0.00123 0.00120 1.67887 A6 1.65886 -0.00056 0.00000 0.00148 0.00126 1.66011 A7 2.01336 -0.00114 0.00000 -0.00418 -0.00543 2.00793 A8 2.09971 0.00108 0.00000 0.00785 0.00793 2.10764 A9 2.16614 0.00010 0.00000 0.00052 0.00059 2.16673 A10 2.00135 -0.00016 0.00000 0.01117 0.01003 2.01138 A11 2.15184 0.00004 0.00000 -0.00205 -0.00148 2.15036 A12 2.12991 0.00012 0.00000 -0.00907 -0.00850 2.12141 A13 2.10451 -0.00074 0.00000 -0.01132 -0.01165 2.09285 A14 2.02981 -0.00002 0.00000 -0.00048 -0.00035 2.02946 A15 1.51885 0.00039 0.00000 0.01715 0.01666 1.53551 A16 2.09517 0.00092 0.00000 0.00725 0.00735 2.10252 A17 1.70138 -0.00232 0.00000 -0.02692 -0.02667 1.67470 A18 1.79540 0.00144 0.00000 0.02281 0.02293 1.81833 A19 2.09483 -0.00061 0.00000 -0.00341 -0.00359 2.09124 A20 2.10262 0.00004 0.00000 -0.00006 -0.00010 2.10252 A21 2.07534 0.00060 0.00000 0.00677 0.00674 2.08208 A22 2.04912 0.00202 0.00000 0.00873 0.00846 2.05759 A23 2.12176 -0.00174 0.00000 -0.00940 -0.00947 2.11230 A24 2.09601 -0.00017 0.00000 0.00530 0.00531 2.10132 A25 2.15885 -0.00011 0.00000 -0.00026 -0.00026 2.15859 A26 2.15197 0.00006 0.00000 0.00017 0.00016 2.15213 A27 1.97226 0.00005 0.00000 0.00015 0.00015 1.97240 A28 2.15611 0.00012 0.00000 -0.00032 -0.00032 2.15579 A29 2.15466 -0.00012 0.00000 -0.00080 -0.00080 2.15387 A30 1.97239 0.00000 0.00000 0.00114 0.00114 1.97353 A31 1.83728 -0.00121 0.00000 -0.03261 -0.03235 1.80493 A32 1.63201 0.00212 0.00000 0.03342 0.03316 1.66518 A33 2.31058 -0.00040 0.00000 -0.01712 -0.01710 2.29348 A34 2.13840 -0.00156 0.00000 -0.03501 -0.03511 2.10329 D1 0.65403 -0.00017 0.00000 -0.06689 -0.06674 0.58729 D2 -2.39573 -0.00068 0.00000 -0.11517 -0.11514 -2.51086 D3 -2.78026 -0.00090 0.00000 -0.08664 -0.08663 -2.86689 D4 0.45317 -0.00140 0.00000 -0.13492 -0.13503 0.31814 D5 -1.07647 -0.00031 0.00000 -0.07646 -0.07637 -1.15284 D6 2.15696 -0.00081 0.00000 -0.12474 -0.12477 2.03219 D7 -0.55272 -0.00040 0.00000 0.00466 0.00493 -0.54779 D8 2.78176 -0.00104 0.00000 -0.02313 -0.02288 2.75888 D9 2.90608 -0.00047 0.00000 0.01320 0.01328 2.91936 D10 -0.04262 -0.00111 0.00000 -0.01458 -0.01453 -0.05715 D11 1.15649 0.00147 0.00000 0.02018 0.02029 1.17678 D12 -1.79221 0.00084 0.00000 -0.00760 -0.00752 -1.79973 D13 0.99641 0.00043 0.00000 0.00134 0.00102 0.99743 D14 -1.07670 -0.00058 0.00000 -0.01560 -0.01564 -1.09234 D15 3.02968 0.00241 0.00000 0.02685 0.02676 3.05644 D16 -0.20102 0.00021 0.00000 0.09105 0.09104 -0.10997 D17 2.95430 -0.00011 0.00000 0.08703 0.08692 3.04123 D18 2.84480 0.00079 0.00000 0.14182 0.14171 2.98651 D19 -0.28306 0.00047 0.00000 0.13780 0.13760 -0.14547 D20 -0.09168 0.00049 0.00000 0.04336 0.04346 -0.04822 D21 3.05684 0.00050 0.00000 0.03949 0.03960 3.09643 D22 -3.13301 0.00000 0.00000 -0.00915 -0.00925 3.14092 D23 0.01550 0.00001 0.00000 -0.01301 -0.01311 0.00239 D24 -0.34252 0.00066 0.00000 -0.06421 -0.06437 -0.40689 D25 -3.13812 -0.00002 0.00000 -0.05165 -0.05189 3.09317 D26 1.34929 -0.00182 0.00000 -0.08560 -0.08580 1.26350 D27 2.78554 0.00097 0.00000 -0.06018 -0.06027 2.72527 D28 -0.01007 0.00029 0.00000 -0.04763 -0.04779 -0.05786 D29 -1.80583 -0.00151 0.00000 -0.08157 -0.08170 -1.88753 D30 -0.01007 -0.00001 0.00000 0.00109 0.00112 -0.00895 D31 -3.13486 -0.00005 0.00000 -0.00305 -0.00302 -3.13789 D32 -3.13695 -0.00034 0.00000 -0.00338 -0.00340 -3.14034 D33 0.02144 -0.00039 0.00000 -0.00752 -0.00754 0.01391 D34 0.47513 -0.00043 0.00000 0.00681 0.00659 0.48171 D35 -2.82261 -0.00010 0.00000 0.03200 0.03191 -2.79070 D36 -3.02533 0.00006 0.00000 -0.00791 -0.00814 -3.03347 D37 -0.03989 0.00040 0.00000 0.01728 0.01718 -0.02271 D38 -1.11244 0.00058 0.00000 0.00431 0.00429 -1.10815 D39 1.87300 0.00092 0.00000 0.02950 0.02961 1.90262 D40 1.19267 -0.00005 0.00000 -0.01362 -0.01318 1.17949 D41 -1.17738 -0.00013 0.00000 0.00204 0.00285 -1.17453 D42 -2.98806 -0.00080 0.00000 -0.02340 -0.02354 -3.01160 D43 0.92507 -0.00087 0.00000 -0.00774 -0.00751 0.91756 D44 -0.83731 -0.00020 0.00000 -0.01832 -0.01856 -0.85587 D45 3.07582 -0.00028 0.00000 -0.00266 -0.00253 3.07330 D46 -0.01130 0.00000 0.00000 0.01801 0.01806 0.00675 D47 2.94038 0.00044 0.00000 0.04365 0.04396 2.98435 D48 -2.99918 -0.00028 0.00000 -0.00620 -0.00637 -3.00555 D49 -0.04749 0.00016 0.00000 0.01944 0.01954 -0.02796 D50 0.07825 0.00039 0.00000 0.01451 0.01465 0.09291 D51 -1.91845 0.00014 0.00000 0.03519 0.03538 -1.88307 Item Value Threshold Converged? Maximum Force 0.008523 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.249830 0.001800 NO RMS Displacement 0.077065 0.001200 NO Predicted change in Energy=-1.025248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663230 -1.531711 -0.397135 2 6 0 -1.399014 -0.238595 -0.384183 3 6 0 -0.834821 0.797625 0.520679 4 6 0 0.281802 0.345123 1.379511 5 6 0 0.422734 -1.001557 1.677897 6 6 0 -0.061213 -1.974064 0.777495 7 1 0 -0.870726 -2.217047 -1.220572 8 1 0 0.739191 1.103150 2.015870 9 1 0 1.010226 -1.318258 2.540330 10 1 0 0.170076 -3.022835 0.926282 11 6 0 -1.298749 2.055026 0.577207 12 1 0 -2.111366 2.421269 -0.031938 13 6 0 -2.514066 -0.077563 -1.108827 14 1 0 -2.914870 -0.837647 -1.763975 15 1 0 -3.104263 0.828558 -1.099956 16 1 0 -0.887998 2.809971 1.231493 17 16 0 1.627307 0.312446 -0.529044 18 8 0 1.738695 1.689633 -0.878710 19 8 0 0.920271 -0.801596 -1.177981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487848 0.000000 3 C 2.509509 1.486890 0.000000 4 C 2.751738 2.505292 1.479594 0.000000 5 C 2.401278 2.855354 2.481463 1.386523 0.000000 6 C 1.392069 2.480132 2.889063 2.420478 1.410921 7 H 1.091233 2.211992 3.481594 3.827986 3.398761 8 H 3.838212 3.483167 2.192363 1.090304 2.155032 9 H 3.387435 3.939909 3.458346 2.155213 1.090522 10 H 2.160851 3.454178 3.971177 3.400153 2.171249 11 C 3.770664 2.488980 1.341447 2.462844 3.676646 12 H 4.225698 2.776041 2.138030 3.468404 4.589220 13 C 2.458993 1.339546 2.498221 3.766612 4.152637 14 H 2.723942 2.135535 3.495764 4.636719 4.797181 15 H 3.467487 2.135187 2.788867 4.224560 4.848247 16 H 4.642537 3.487879 2.134858 2.732364 4.055249 17 S 2.943616 3.079488 2.720182 2.335387 2.836932 18 O 4.047001 3.715890 3.062182 3.004964 3.938337 19 O 1.910567 2.515187 2.919470 2.874608 2.905781 6 7 8 9 10 6 C 0.000000 7 H 2.169476 0.000000 8 H 3.412252 4.908167 0.000000 9 H 2.164636 4.300022 2.492336 0.000000 10 H 1.084229 2.518242 4.305211 2.493308 0.000000 11 C 4.219618 4.654656 2.670023 4.534784 5.297544 12 H 4.917038 4.946314 3.749217 5.508626 5.980086 13 C 3.629244 2.700083 4.662778 5.222672 4.474473 14 H 3.986712 2.525184 5.604113 5.845033 4.639980 15 H 4.543090 3.778749 4.955392 5.898264 5.446114 16 H 4.876133 5.593195 2.485202 4.728486 5.935848 17 S 3.128301 3.621700 2.809013 3.530020 3.919897 18 O 4.405152 4.710424 3.117943 4.611715 5.284498 19 O 2.482313 2.283196 3.723108 3.755112 3.150336 11 12 13 14 15 11 C 0.000000 12 H 1.079600 0.000000 13 C 2.977858 2.750640 0.000000 14 H 4.057159 3.777050 1.080552 0.000000 15 H 2.752631 2.159453 1.081418 1.803616 0.000000 16 H 1.080162 1.801104 4.056975 5.136746 3.778026 17 S 3.580807 4.321102 4.199907 4.845527 4.793752 18 O 3.388108 4.009400 4.611064 5.369033 4.923885 19 O 4.020575 4.570678 3.510510 3.879819 4.342852 16 17 18 19 16 H 0.000000 17 S 3.957762 0.000000 18 O 3.550723 1.425244 0.000000 19 O 4.703064 1.470410 2.639243 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993401 1.323745 -0.538243 2 6 0 1.446055 -0.083568 -0.370109 3 6 0 0.704624 -0.865093 0.654751 4 6 0 -0.270603 -0.091530 1.454584 5 6 0 -0.121954 1.280545 1.587847 6 6 0 0.527947 2.017468 0.575290 7 1 0 1.315651 1.848591 -1.439065 8 1 0 -0.857361 -0.656947 2.179001 9 1 0 -0.607651 1.812373 2.406684 10 1 0 0.522581 3.101480 0.596335 11 6 0 0.899963 -2.175905 0.862338 12 1 0 1.602474 -2.772849 0.300490 13 6 0 2.483641 -0.557975 -1.072062 14 1 0 3.014973 0.019019 -1.815269 15 1 0 2.873797 -1.559696 -0.954595 16 1 0 0.359942 -2.745937 1.604087 17 16 0 -1.631601 -0.004725 -0.441249 18 8 0 -2.034725 -1.359871 -0.621228 19 8 0 -0.727430 0.852802 -1.221779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3208717 1.0913115 0.9192215 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 349.3656827172 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998267 -0.009180 -0.000946 -0.058127 Ang= -6.75 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) = 0.967823760732E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 -0.000805445 0.000047723 -0.000577750 2 6 -0.000295230 0.000170199 0.000606065 3 6 0.000304031 0.000013519 0.000348414 4 6 -0.000333831 0.000093013 -0.000610510 5 6 0.000069534 -0.000299535 0.000062335 6 6 0.000851099 -0.000128745 0.000776065 7 1 -0.000046100 -0.000235734 -0.000052032 8 1 -0.000051690 -0.000011194 -0.000035072 9 1 0.000036536 0.000017752 -0.000031540 10 1 -0.000098656 -0.000057384 0.000109647 11 6 -0.000053080 0.000065680 0.000190326 12 1 0.000003104 0.000030328 -0.000017312 13 6 0.000427351 0.000181143 -0.000681611 14 1 -0.000032484 -0.000013180 0.000043410 15 1 -0.000000534 0.000004712 -0.000035150 16 1 -0.000017115 -0.000008942 0.000025840 17 16 0.000177441 0.000105105 0.000006191 18 8 -0.000228302 -0.000045692 -0.000025651 19 8 0.000093370 0.000071232 -0.000101665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851099 RMS 0.000282857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977263 RMS 0.000161319 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 11 12 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04839 0.00179 0.00527 0.00941 0.01056 Eigenvalues --- 0.01505 0.01563 0.01718 0.01892 0.01970 Eigenvalues --- 0.02340 0.02384 0.02926 0.03196 0.04229 Eigenvalues --- 0.04283 0.04452 0.04558 0.05067 0.05687 Eigenvalues --- 0.06294 0.07101 0.08282 0.08460 0.08587 Eigenvalues --- 0.09575 0.09905 0.10543 0.10631 0.11167 Eigenvalues --- 0.13139 0.13773 0.15214 0.23799 0.25134 Eigenvalues --- 0.26500 0.26793 0.26925 0.27376 0.27821 Eigenvalues --- 0.27926 0.28300 0.29253 0.32887 0.36142 Eigenvalues --- 0.46378 0.48921 0.50089 0.67138 0.77092 Eigenvalues --- 0.77918 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D7 1 -0.75150 -0.41700 0.19208 -0.14621 -0.13854 D1 D35 R12 D34 D24 1 0.13194 0.12573 -0.11994 0.11964 -0.11444 RFO step: Lambda0=2.148645869D-08 Lambda=-3.05227048D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07153550 RMS(Int)= 0.00124164 Iteration 2 RMS(Cart)= 0.00216113 RMS(Int)= 0.00023501 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00023501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81163 0.00028 0.00000 0.00226 0.00223 2.81385 R2 2.63063 0.00098 0.00000 0.00403 0.00406 2.63469 R3 2.06213 0.00020 0.00000 0.00174 0.00174 2.06387 R4 3.61045 0.00015 0.00000 0.01348 0.01344 3.62389 R5 2.80981 0.00010 0.00000 0.00032 0.00023 2.81004 R6 2.53137 0.00006 0.00000 0.00084 0.00084 2.53222 R7 2.79603 -0.00040 0.00000 -0.00322 -0.00327 2.79276 R8 2.53497 0.00011 0.00000 0.00021 0.00021 2.53517 R9 2.62015 0.00026 0.00000 0.00209 0.00218 2.62233 R10 2.06038 -0.00005 0.00000 0.00031 0.00031 2.06069 R11 4.41324 -0.00004 0.00000 -0.01639 -0.01638 4.39686 R12 2.66625 -0.00019 0.00000 -0.00287 -0.00274 2.66352 R13 2.06079 -0.00001 0.00000 -0.00027 -0.00027 2.06052 R14 2.04890 0.00005 0.00000 0.00042 0.00042 2.04932 R15 2.04015 0.00002 0.00000 0.00000 0.00000 2.04015 R16 2.04121 0.00000 0.00000 -0.00024 -0.00024 2.04097 R17 2.04195 0.00000 0.00000 0.00011 0.00011 2.04206 R18 2.04358 0.00000 0.00000 0.00028 0.00028 2.04387 R19 2.69332 -0.00006 0.00000 0.00209 0.00209 2.69541 R20 2.77867 -0.00002 0.00000 0.00326 0.00322 2.78189 A1 2.07453 0.00000 0.00000 0.01279 0.01224 2.08676 A2 2.04696 0.00010 0.00000 -0.00053 -0.00023 2.04673 A3 1.65219 -0.00024 0.00000 -0.02286 -0.02288 1.62930 A4 2.11693 -0.00005 0.00000 -0.00704 -0.00694 2.11000 A5 1.67887 0.00006 0.00000 -0.00460 -0.00445 1.67442 A6 1.66011 0.00001 0.00000 0.01066 0.01066 1.67077 A7 2.00793 -0.00004 0.00000 0.00384 0.00252 2.01045 A8 2.10764 -0.00013 0.00000 -0.00297 -0.00261 2.10503 A9 2.16673 0.00017 0.00000 0.00057 0.00094 2.16767 A10 2.01138 0.00003 0.00000 -0.00019 -0.00133 2.01005 A11 2.15036 0.00015 0.00000 0.00306 0.00363 2.15398 A12 2.12141 -0.00018 0.00000 -0.00289 -0.00232 2.11908 A13 2.09285 0.00029 0.00000 -0.00051 -0.00099 2.09186 A14 2.02946 -0.00019 0.00000 -0.00170 -0.00140 2.02806 A15 1.53551 -0.00011 0.00000 0.01131 0.01117 1.54668 A16 2.10252 -0.00010 0.00000 -0.00209 -0.00200 2.10052 A17 1.67470 0.00014 0.00000 0.00723 0.00734 1.68204 A18 1.81833 -0.00001 0.00000 -0.00644 -0.00644 1.81189 A19 2.09124 0.00000 0.00000 -0.00238 -0.00258 2.08865 A20 2.10252 -0.00001 0.00000 0.00055 0.00065 2.10317 A21 2.08208 0.00001 0.00000 0.00220 0.00231 2.08439 A22 2.05759 -0.00017 0.00000 0.00066 0.00039 2.05798 A23 2.11230 0.00012 0.00000 -0.00104 -0.00092 2.11137 A24 2.10132 0.00005 0.00000 0.00107 0.00121 2.10253 A25 2.15859 0.00003 0.00000 0.00048 0.00048 2.15907 A26 2.15213 -0.00002 0.00000 -0.00045 -0.00045 2.15168 A27 1.97240 -0.00001 0.00000 0.00000 0.00000 1.97240 A28 2.15579 -0.00001 0.00000 -0.00010 -0.00010 2.15568 A29 2.15387 0.00003 0.00000 0.00038 0.00038 2.15424 A30 1.97353 -0.00002 0.00000 -0.00027 -0.00027 1.97326 A31 1.80493 -0.00008 0.00000 -0.00320 -0.00321 1.80173 A32 1.66518 0.00002 0.00000 0.00160 0.00136 1.66654 A33 2.29348 -0.00008 0.00000 -0.01439 -0.01450 2.27898 A34 2.10329 -0.00004 0.00000 -0.00571 -0.00606 2.09724 D1 0.58729 -0.00025 0.00000 -0.07559 -0.07574 0.51155 D2 -2.51086 -0.00040 0.00000 -0.11098 -0.11113 -2.62199 D3 -2.86689 -0.00007 0.00000 -0.05930 -0.05926 -2.92615 D4 0.31814 -0.00022 0.00000 -0.09468 -0.09465 0.22349 D5 -1.15284 -0.00018 0.00000 -0.05945 -0.05935 -1.21219 D6 2.03219 -0.00033 0.00000 -0.09483 -0.09474 1.93745 D7 -0.54779 0.00016 0.00000 0.01741 0.01761 -0.53018 D8 2.75888 0.00013 0.00000 0.01265 0.01281 2.77169 D9 2.91936 -0.00005 0.00000 -0.00097 -0.00089 2.91847 D10 -0.05715 -0.00008 0.00000 -0.00573 -0.00569 -0.06284 D11 1.17678 -0.00008 0.00000 -0.00921 -0.00925 1.16753 D12 -1.79973 -0.00012 0.00000 -0.01398 -0.01405 -1.81378 D13 0.99743 -0.00005 0.00000 -0.02080 -0.02116 0.97628 D14 -1.09234 -0.00002 0.00000 -0.02918 -0.02923 -1.12156 D15 3.05644 0.00002 0.00000 -0.02315 -0.02332 3.03312 D16 -0.10997 0.00015 0.00000 0.09502 0.09494 -0.01503 D17 3.04123 0.00011 0.00000 0.09814 0.09808 3.13931 D18 2.98651 0.00030 0.00000 0.13166 0.13167 3.11819 D19 -0.14547 0.00026 0.00000 0.13479 0.13481 -0.01066 D20 -0.04822 0.00013 0.00000 0.02962 0.02959 -0.01864 D21 3.09643 0.00010 0.00000 0.02801 0.02798 3.12442 D22 3.14092 -0.00003 0.00000 -0.00919 -0.00916 3.13176 D23 0.00239 -0.00005 0.00000 -0.01079 -0.01077 -0.00837 D24 -0.40689 -0.00009 0.00000 -0.06644 -0.06646 -0.47334 D25 3.09317 -0.00007 0.00000 -0.05331 -0.05334 3.03983 D26 1.26350 0.00001 0.00000 -0.05161 -0.05160 1.21190 D27 2.72527 -0.00005 0.00000 -0.06947 -0.06949 2.65578 D28 -0.05786 -0.00003 0.00000 -0.05634 -0.05637 -0.11423 D29 -1.88753 0.00006 0.00000 -0.05464 -0.05463 -1.94216 D30 -0.00895 0.00000 0.00000 0.00234 0.00233 -0.00663 D31 -3.13789 -0.00001 0.00000 -0.00008 -0.00009 -3.13797 D32 -3.14034 -0.00004 0.00000 0.00563 0.00564 -3.13470 D33 0.01391 -0.00005 0.00000 0.00322 0.00323 0.01713 D34 0.48171 -0.00004 0.00000 0.00798 0.00783 0.48954 D35 -2.79070 0.00001 0.00000 0.01144 0.01136 -2.77934 D36 -3.03347 -0.00007 0.00000 -0.00561 -0.00570 -3.03918 D37 -0.02271 -0.00003 0.00000 -0.00215 -0.00217 -0.02488 D38 -1.10815 -0.00003 0.00000 -0.00925 -0.00925 -1.11740 D39 1.90262 0.00002 0.00000 -0.00579 -0.00571 1.89690 D40 1.17949 -0.00030 0.00000 -0.03805 -0.03782 1.14168 D41 -1.17453 -0.00019 0.00000 -0.02182 -0.02142 -1.19594 D42 -3.01160 -0.00002 0.00000 -0.03729 -0.03741 -3.04901 D43 0.91756 0.00009 0.00000 -0.02107 -0.02101 0.89655 D44 -0.85587 -0.00008 0.00000 -0.03872 -0.03873 -0.89459 D45 3.07330 0.00003 0.00000 -0.02250 -0.02232 3.05097 D46 0.00675 0.00006 0.00000 0.01618 0.01623 0.02299 D47 2.98435 0.00010 0.00000 0.02071 0.02080 3.00514 D48 -3.00555 0.00002 0.00000 0.01288 0.01286 -2.99269 D49 -0.02796 0.00006 0.00000 0.01741 0.01742 -0.01053 D50 0.09291 0.00004 0.00000 0.03274 0.03264 0.12555 D51 -1.88307 0.00017 0.00000 0.04261 0.04263 -1.84043 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.240240 0.001800 NO RMS Displacement 0.071596 0.001200 NO Predicted change in Energy=-1.729337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690387 -1.547494 -0.356367 2 6 0 -1.390994 -0.233804 -0.380257 3 6 0 -0.840621 0.793895 0.542851 4 6 0 0.307820 0.352706 1.361705 5 6 0 0.453236 -0.989849 1.681155 6 6 0 -0.066759 -1.973276 0.815655 7 1 0 -0.924560 -2.254095 -1.155541 8 1 0 0.786993 1.119248 1.971566 9 1 0 1.066137 -1.293468 2.530326 10 1 0 0.147148 -3.022945 0.984397 11 6 0 -1.342811 2.033044 0.652799 12 1 0 -2.183414 2.391958 0.078251 13 6 0 -2.444678 -0.037004 -1.184370 14 1 0 -2.830132 -0.789272 -1.857597 15 1 0 -2.996239 0.892374 -1.227085 16 1 0 -0.939325 2.778879 1.321685 17 16 0 1.595790 0.298320 -0.575252 18 8 0 1.649960 1.667932 -0.969852 19 8 0 0.892823 -0.845220 -1.179627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489027 0.000000 3 C 2.512621 1.487012 0.000000 4 C 2.749355 2.502878 1.477866 0.000000 5 C 2.402152 2.867439 2.480231 1.387678 0.000000 6 C 1.394216 2.491900 2.886264 2.418403 1.409472 7 H 1.092154 2.213640 3.490247 3.827624 3.397570 8 H 3.835810 3.479289 2.190025 1.090469 2.155000 9 H 3.388643 3.953716 3.455845 2.156527 1.090378 10 H 2.162423 3.465180 3.967231 3.400471 2.170862 11 C 3.776814 2.491611 1.341556 2.459810 3.663493 12 H 4.235245 2.780788 2.138399 3.465841 4.577974 13 C 2.458598 1.339992 2.499337 3.769698 4.185338 14 H 2.721599 2.135930 3.496673 4.638401 4.831511 15 H 3.468149 2.135932 2.790889 4.232007 4.888712 16 H 4.647077 3.489537 2.134593 2.728238 4.033826 17 S 2.946446 3.040076 2.726142 2.326720 2.838341 18 O 4.023996 3.634780 3.042237 2.994548 3.940023 19 O 1.917680 2.495725 2.942525 2.869778 2.897969 6 7 8 9 10 6 C 0.000000 7 H 2.168017 0.000000 8 H 3.410092 4.907918 0.000000 9 H 2.164645 4.297825 2.492255 0.000000 10 H 1.084452 2.513767 4.306004 2.495101 0.000000 11 C 4.207782 4.671679 2.666502 4.515952 5.281379 12 H 4.907062 4.969181 3.745364 5.491322 5.964377 13 C 3.661113 2.688323 4.662676 5.263411 4.509652 14 H 4.022981 2.503956 5.602547 5.889736 4.682993 15 H 4.578929 3.767922 4.959404 5.949701 5.486461 16 H 4.858025 5.609607 2.481308 4.697520 5.912305 17 S 3.139879 3.633693 2.795417 3.529722 3.944854 18 O 4.403811 4.695203 3.114113 4.621903 5.299233 19 O 2.484846 2.299650 3.714882 3.740951 3.159355 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.978993 2.749968 0.000000 14 H 4.059517 3.779679 1.080609 0.000000 15 H 2.751166 2.147868 1.081567 1.803627 0.000000 16 H 1.080037 1.800998 4.059014 5.139522 3.779686 17 S 3.626672 4.369527 4.099860 4.734560 4.675951 18 O 3.423884 4.039491 4.440595 5.186248 4.717501 19 O 4.079246 4.639483 3.433970 3.784596 4.259845 16 17 18 19 16 H 0.000000 17 S 4.022231 0.000000 18 O 3.631768 1.426352 0.000000 19 O 4.769425 1.472113 2.633096 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917646 1.383137 -0.540495 2 6 0 1.419523 -0.010200 -0.385786 3 6 0 0.765336 -0.802896 0.688865 4 6 0 -0.272265 -0.083843 1.457263 5 6 0 -0.208797 1.296990 1.579421 6 6 0 0.411358 2.059063 0.568845 7 1 0 1.217996 1.926300 -1.439140 8 1 0 -0.831363 -0.676040 2.182408 9 1 0 -0.735555 1.805943 2.387144 10 1 0 0.358535 3.142088 0.586251 11 6 0 1.087385 -2.074733 0.969025 12 1 0 1.842691 -2.632739 0.436408 13 6 0 2.399361 -0.473886 -1.173499 14 1 0 2.861107 0.109308 -1.957330 15 1 0 2.808619 -1.471604 -1.090709 16 1 0 0.608559 -2.649562 1.747984 17 16 0 -1.618301 -0.113690 -0.440347 18 8 0 -1.886120 -1.501935 -0.628835 19 8 0 -0.783262 0.814879 -1.219826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930760 1.1047020 0.9377566 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 349.6014893720 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 0.008630 -0.005052 -0.031344 Ang= 3.77 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) = 0.954744654757E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 0.000332392 0.000311289 0.000854235 2 6 0.000246439 -0.000764442 -0.000279037 3 6 -0.000734921 -0.000072879 -0.000481599 4 6 0.001216710 -0.000083231 0.000589147 5 6 -0.000236966 0.000383877 -0.000132092 6 6 -0.000625223 0.000339886 -0.001082185 7 1 0.000073767 0.000329421 0.000156662 8 1 -0.000006443 0.000032810 0.000196612 9 1 0.000033601 0.000018268 -0.000035393 10 1 -0.000011171 0.000071745 -0.000080721 11 6 -0.000149948 -0.000194850 -0.000054526 12 1 0.000010014 -0.000041871 0.000012452 13 6 -0.000038347 0.000086697 0.000193713 14 1 0.000008752 -0.000006623 -0.000005623 15 1 0.000026321 0.000003335 0.000027068 16 1 0.000001515 0.000005717 -0.000014770 17 16 -0.000300554 -0.000408174 0.000058344 18 8 0.000101763 0.000087163 -0.000017417 19 8 0.000052300 -0.000098136 0.000095130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216710 RMS 0.000344809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181112 RMS 0.000212416 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 9 12 13 14 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04694 0.00195 0.00418 0.00835 0.01054 Eigenvalues --- 0.01505 0.01593 0.01722 0.01894 0.01970 Eigenvalues --- 0.02227 0.02359 0.02913 0.03356 0.04211 Eigenvalues --- 0.04296 0.04435 0.04597 0.05062 0.05708 Eigenvalues --- 0.06396 0.06979 0.08460 0.08472 0.08649 Eigenvalues --- 0.09585 0.09920 0.10548 0.10631 0.11323 Eigenvalues --- 0.13327 0.13852 0.15260 0.23858 0.25138 Eigenvalues --- 0.26513 0.26793 0.26926 0.27386 0.27872 Eigenvalues --- 0.27961 0.28512 0.30319 0.33006 0.36201 Eigenvalues --- 0.46747 0.49031 0.50446 0.67294 0.77103 Eigenvalues --- 0.77925 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D7 1 -0.74222 -0.43997 0.17769 -0.14561 -0.13910 D1 D35 R12 D34 D24 1 0.13132 0.12227 -0.12044 0.11539 -0.11098 RFO step: Lambda0=1.367438243D-08 Lambda=-2.41469095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482539 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81385 -0.00079 0.00000 -0.00222 -0.00222 2.81164 R2 2.63469 -0.00118 0.00000 -0.00248 -0.00249 2.63220 R3 2.06387 -0.00034 0.00000 -0.00079 -0.00079 2.06308 R4 3.62389 -0.00016 0.00000 0.00029 0.00029 3.62419 R5 2.81004 -0.00018 0.00000 -0.00009 -0.00009 2.80996 R6 2.53222 -0.00011 0.00000 -0.00004 -0.00004 2.53218 R7 2.79276 0.00081 0.00000 0.00284 0.00284 2.79560 R8 2.53517 -0.00017 0.00000 -0.00035 -0.00035 2.53483 R9 2.62233 -0.00048 0.00000 -0.00070 -0.00070 2.62163 R10 2.06069 0.00013 0.00000 -0.00004 -0.00004 2.06065 R11 4.39686 -0.00009 0.00000 -0.00258 -0.00258 4.39429 R12 2.66352 0.00018 0.00000 0.00095 0.00095 2.66446 R13 2.06052 -0.00001 0.00000 0.00008 0.00008 2.06059 R14 2.04932 -0.00008 0.00000 -0.00002 -0.00002 2.04930 R15 2.04015 -0.00003 0.00000 0.00001 0.00001 2.04016 R16 2.04097 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R18 2.04387 -0.00001 0.00000 -0.00001 -0.00001 2.04386 R19 2.69541 0.00009 0.00000 -0.00003 -0.00003 2.69538 R20 2.78189 -0.00016 0.00000 -0.00087 -0.00087 2.78102 A1 2.08676 0.00011 0.00000 -0.00038 -0.00038 2.08638 A2 2.04673 -0.00017 0.00000 -0.00089 -0.00089 2.04585 A3 1.62930 0.00034 0.00000 0.00299 0.00299 1.63229 A4 2.11000 0.00004 0.00000 0.00147 0.00147 2.11147 A5 1.67442 -0.00018 0.00000 -0.00085 -0.00085 1.67357 A6 1.67077 -0.00007 0.00000 -0.00278 -0.00278 1.66800 A7 2.01045 0.00005 0.00000 -0.00043 -0.00043 2.01002 A8 2.10503 0.00020 0.00000 0.00167 0.00166 2.10669 A9 2.16767 -0.00024 0.00000 -0.00128 -0.00128 2.16639 A10 2.01005 0.00001 0.00000 0.00131 0.00131 2.01135 A11 2.15398 -0.00028 0.00000 -0.00114 -0.00114 2.15284 A12 2.11908 0.00027 0.00000 -0.00021 -0.00021 2.11887 A13 2.09186 -0.00047 0.00000 -0.00381 -0.00381 2.08806 A14 2.02806 0.00029 0.00000 0.00079 0.00078 2.02884 A15 1.54668 0.00010 0.00000 0.00337 0.00336 1.55004 A16 2.10052 0.00016 0.00000 0.00141 0.00141 2.10193 A17 1.68204 -0.00023 0.00000 -0.00223 -0.00222 1.67982 A18 1.81189 0.00015 0.00000 0.00290 0.00290 1.81479 A19 2.08865 -0.00002 0.00000 0.00060 0.00060 2.08925 A20 2.10317 -0.00002 0.00000 -0.00004 -0.00004 2.10313 A21 2.08439 0.00003 0.00000 -0.00082 -0.00082 2.08357 A22 2.05798 0.00026 0.00000 0.00068 0.00068 2.05866 A23 2.11137 -0.00018 0.00000 -0.00017 -0.00017 2.11120 A24 2.10253 -0.00008 0.00000 -0.00075 -0.00075 2.10178 A25 2.15907 -0.00005 0.00000 -0.00026 -0.00026 2.15881 A26 2.15168 0.00003 0.00000 0.00028 0.00028 2.15195 A27 1.97240 0.00002 0.00000 -0.00002 -0.00002 1.97238 A28 2.15568 0.00001 0.00000 -0.00007 -0.00007 2.15561 A29 2.15424 -0.00004 0.00000 -0.00024 -0.00024 2.15400 A30 1.97326 0.00003 0.00000 0.00031 0.00031 1.97357 A31 1.80173 0.00005 0.00000 0.00014 0.00014 1.80187 A32 1.66654 0.00008 0.00000 0.00237 0.00237 1.66891 A33 2.27898 -0.00002 0.00000 0.00159 0.00158 2.28057 A34 2.09724 -0.00004 0.00000 -0.00145 -0.00145 2.09579 D1 0.51155 0.00006 0.00000 0.00094 0.00094 0.51249 D2 -2.62199 0.00011 0.00000 0.00559 0.00559 -2.61640 D3 -2.92615 -0.00002 0.00000 0.00193 0.00193 -2.92422 D4 0.22349 0.00003 0.00000 0.00658 0.00658 0.23007 D5 -1.21219 0.00005 0.00000 0.00025 0.00025 -1.21194 D6 1.93745 0.00011 0.00000 0.00489 0.00489 1.94234 D7 -0.53018 -0.00015 0.00000 -0.00177 -0.00178 -0.53196 D8 2.77169 -0.00016 0.00000 -0.00002 -0.00003 2.77167 D9 2.91847 -0.00004 0.00000 -0.00238 -0.00238 2.91609 D10 -0.06284 -0.00004 0.00000 -0.00063 -0.00063 -0.06347 D11 1.16753 0.00015 0.00000 0.00113 0.00113 1.16867 D12 -1.81378 0.00015 0.00000 0.00288 0.00288 -1.81090 D13 0.97628 0.00008 0.00000 0.00220 0.00220 0.97848 D14 -1.12156 -0.00006 0.00000 0.00224 0.00224 -1.11933 D15 3.03312 -0.00005 0.00000 0.00140 0.00140 3.03452 D16 -0.01503 0.00007 0.00000 0.00164 0.00163 -0.01340 D17 3.13931 0.00007 0.00000 0.00547 0.00546 -3.13841 D18 3.11819 0.00001 0.00000 -0.00318 -0.00318 3.11501 D19 -0.01066 0.00001 0.00000 0.00065 0.00065 -0.01001 D20 -0.01864 -0.00003 0.00000 -0.00324 -0.00324 -0.02188 D21 3.12442 -0.00003 0.00000 -0.00244 -0.00244 3.12197 D22 3.13176 0.00002 0.00000 0.00184 0.00184 3.13360 D23 -0.00837 0.00003 0.00000 0.00264 0.00263 -0.00574 D24 -0.47334 0.00001 0.00000 -0.00290 -0.00290 -0.47624 D25 3.03983 0.00004 0.00000 0.00133 0.00133 3.04116 D26 1.21190 -0.00021 0.00000 -0.00369 -0.00370 1.20820 D27 2.65578 0.00001 0.00000 -0.00666 -0.00666 2.64913 D28 -0.11423 0.00003 0.00000 -0.00243 -0.00243 -0.11665 D29 -1.94216 -0.00022 0.00000 -0.00745 -0.00746 -1.94961 D30 -0.00663 0.00001 0.00000 -0.00119 -0.00119 -0.00781 D31 -3.13797 0.00001 0.00000 -0.00097 -0.00097 -3.13895 D32 -3.13470 0.00001 0.00000 0.00287 0.00286 -3.13184 D33 0.01713 0.00001 0.00000 0.00308 0.00308 0.02021 D34 0.48954 -0.00004 0.00000 0.00243 0.00243 0.49198 D35 -2.77934 -0.00007 0.00000 0.00005 0.00005 -2.77929 D36 -3.03918 -0.00005 0.00000 -0.00217 -0.00217 -3.04135 D37 -0.02488 -0.00008 0.00000 -0.00456 -0.00456 -0.02944 D38 -1.11740 0.00004 0.00000 0.00032 0.00032 -1.11708 D39 1.89690 0.00001 0.00000 -0.00207 -0.00207 1.89483 D40 1.14168 0.00034 0.00000 0.00758 0.00758 1.14926 D41 -1.19594 0.00032 0.00000 0.00481 0.00481 -1.19113 D42 -3.04901 -0.00013 0.00000 0.00405 0.00405 -3.04496 D43 0.89655 -0.00015 0.00000 0.00128 0.00128 0.89783 D44 -0.89459 0.00001 0.00000 0.00560 0.00560 -0.88900 D45 3.05097 -0.00002 0.00000 0.00283 0.00283 3.05380 D46 0.02299 -0.00006 0.00000 -0.00094 -0.00094 0.02205 D47 3.00514 -0.00006 0.00000 -0.00262 -0.00263 3.00252 D48 -2.99269 -0.00002 0.00000 0.00137 0.00136 -2.99133 D49 -0.01053 -0.00003 0.00000 -0.00032 -0.00032 -0.01086 D50 0.12555 0.00007 0.00000 -0.00242 -0.00242 0.12312 D51 -1.84043 -0.00006 0.00000 -0.00565 -0.00565 -1.84608 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.029393 0.001800 NO RMS Displacement 0.004823 0.001200 NO Predicted change in Energy=-1.207532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689839 -1.545715 -0.357783 2 6 0 -1.390285 -0.233284 -0.382533 3 6 0 -0.840210 0.794535 0.540544 4 6 0 0.310602 0.355449 1.359916 5 6 0 0.452428 -0.986966 1.679960 6 6 0 -0.068312 -1.970459 0.814168 7 1 0 -0.922587 -2.251106 -1.157868 8 1 0 0.788277 1.122290 1.970541 9 1 0 1.065102 -1.291785 2.528917 10 1 0 0.145704 -3.020019 0.983391 11 6 0 -1.347201 2.031262 0.653464 12 1 0 -2.190452 2.387381 0.081050 13 6 0 -2.447109 -0.036739 -1.182540 14 1 0 -2.834285 -0.788798 -1.855033 15 1 0 -2.999116 0.892484 -1.222674 16 1 0 -0.945530 2.777941 1.322496 17 16 0 1.601043 0.292321 -0.573490 18 8 0 1.665514 1.661482 -0.968043 19 8 0 0.896244 -0.848345 -1.180041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487854 0.000000 3 C 2.511249 1.486965 0.000000 4 C 2.750599 2.505144 1.479370 0.000000 5 C 2.401951 2.866619 2.478494 1.387307 0.000000 6 C 1.392901 2.489474 2.883728 2.418938 1.409973 7 H 1.091735 2.211672 3.488169 3.828070 3.397350 8 H 3.837208 3.481475 2.191868 1.090450 2.155503 9 H 3.387822 3.952960 3.454935 2.156204 1.090418 10 H 2.161123 3.462788 3.964715 3.400404 2.170851 11 C 3.774851 2.490645 1.341374 2.460840 3.660883 12 H 4.232453 2.779040 2.138094 3.466918 4.574664 13 C 2.458705 1.339970 2.498431 3.771321 4.183797 14 H 2.722742 2.135881 3.496007 4.640636 4.830934 15 H 3.467796 2.135773 2.789158 4.232305 4.885772 16 H 4.645719 3.488897 2.134582 2.729053 4.031946 17 S 2.945004 3.043151 2.730020 2.325356 2.834419 18 O 4.025694 3.642920 3.050587 2.993476 3.936721 19 O 1.917836 2.498507 2.945292 2.871146 2.897551 6 7 8 9 10 6 C 0.000000 7 H 2.167366 0.000000 8 H 3.411163 4.908543 0.000000 9 H 2.164623 4.296928 2.493225 0.000000 10 H 1.084443 2.513456 4.306517 2.494141 0.000000 11 C 4.204183 4.669036 2.668556 4.514330 5.277600 12 H 4.902215 4.965679 3.747460 5.488803 5.959180 13 C 3.658523 2.688531 4.664010 5.261719 4.507094 14 H 4.021388 2.505788 5.604482 5.888738 4.681381 15 H 4.575454 3.768067 4.959211 5.946708 5.483092 16 H 4.855431 5.607499 2.483390 4.696888 5.909494 17 S 3.135684 3.630321 2.796699 3.524423 3.938717 18 O 4.401524 4.694960 3.113767 4.616384 5.294749 19 O 2.483219 2.297037 3.717691 3.739188 3.155934 11 12 13 14 15 11 C 0.000000 12 H 1.079607 0.000000 13 C 2.976128 2.745705 0.000000 14 H 4.056687 3.775057 1.080622 0.000000 15 H 2.746912 2.142044 1.081563 1.803817 0.000000 16 H 1.080034 1.800988 4.056152 5.136702 3.774924 17 S 3.636134 4.380997 4.106916 4.741656 4.684346 18 O 3.441289 4.061527 4.454619 5.199885 4.734444 19 O 4.084963 4.646286 3.440454 3.791570 4.266865 16 17 18 19 16 H 0.000000 17 S 4.032133 0.000000 18 O 3.648369 1.426334 0.000000 19 O 4.775434 1.471654 2.633619 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904180 1.391715 -0.535317 2 6 0 1.420082 0.003774 -0.389799 3 6 0 0.775636 -0.801289 0.681474 4 6 0 -0.270564 -0.098375 1.456015 5 6 0 -0.217094 1.281793 1.586011 6 6 0 0.394730 2.055311 0.578358 7 1 0 1.196207 1.941523 -1.432154 8 1 0 -0.821227 -0.700370 2.179516 9 1 0 -0.747347 1.782271 2.396792 10 1 0 0.331063 3.137623 0.602135 11 6 0 1.115921 -2.069222 0.956858 12 1 0 1.879057 -2.614164 0.421870 13 6 0 2.406661 -0.445546 -1.177387 14 1 0 2.863162 0.146052 -1.958003 15 1 0 2.826508 -1.439126 -1.097989 16 1 0 0.645647 -2.654002 1.733613 17 16 0 -1.620091 -0.122069 -0.437526 18 8 0 -1.884500 -1.510003 -0.632865 19 8 0 -0.794115 0.815545 -1.214964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958310 1.1014538 0.9362526 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 349.5526456685 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002931 -0.001006 -0.004272 Ang= -0.60 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) = 0.953550142043E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.000020462 0.000122940 -0.000071553 2 6 0.000018862 -0.000099056 0.000021664 3 6 -0.000048020 -0.000023994 0.000004166 4 6 0.000039137 0.000012120 0.000034769 5 6 -0.000005099 -0.000036142 -0.000023217 6 6 0.000006257 0.000010592 0.000012145 7 1 -0.000017271 0.000007088 0.000023400 8 1 0.000018700 0.000008517 -0.000002831 9 1 -0.000006670 0.000002607 0.000008642 10 1 -0.000006396 0.000001443 -0.000001176 11 6 0.000002121 0.000005197 -0.000021702 12 1 0.000002895 0.000000189 -0.000000723 13 6 0.000016163 0.000006488 -0.000012498 14 1 -0.000001410 -0.000000460 0.000000357 15 1 0.000000051 -0.000000980 0.000001163 16 1 -0.000000601 -0.000000788 0.000001879 17 16 -0.000021638 -0.000009473 -0.000033666 18 8 0.000000997 0.000022885 0.000007592 19 8 -0.000018540 -0.000029173 0.000051590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122940 RMS 0.000028975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099516 RMS 0.000013910 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 9 12 13 14 16 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04770 0.00200 0.00588 0.00919 0.01049 Eigenvalues --- 0.01462 0.01610 0.01715 0.01889 0.01963 Eigenvalues --- 0.02303 0.02359 0.02865 0.03285 0.04232 Eigenvalues --- 0.04319 0.04438 0.04610 0.05058 0.05736 Eigenvalues --- 0.06475 0.07078 0.08461 0.08480 0.08659 Eigenvalues --- 0.09577 0.09918 0.10548 0.10631 0.11344 Eigenvalues --- 0.13339 0.13862 0.15270 0.23875 0.25146 Eigenvalues --- 0.26520 0.26793 0.26926 0.27390 0.27880 Eigenvalues --- 0.27971 0.28603 0.30602 0.33169 0.36211 Eigenvalues --- 0.46850 0.49100 0.50793 0.67350 0.77106 Eigenvalues --- 0.77928 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D7 1 -0.74031 -0.43991 0.18013 -0.14462 -0.14098 D1 D35 D34 D24 R12 1 0.13051 0.12789 0.12346 -0.12130 -0.12112 RFO step: Lambda0=3.814777387D-08 Lambda=-2.48644534D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055847 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81164 -0.00010 0.00000 -0.00041 -0.00041 2.81123 R2 2.63220 0.00001 0.00000 -0.00003 -0.00003 2.63217 R3 2.06308 -0.00002 0.00000 -0.00003 -0.00003 2.06305 R4 3.62419 -0.00004 0.00000 0.00015 0.00015 3.62434 R5 2.80996 0.00000 0.00000 0.00002 0.00002 2.80997 R6 2.53218 0.00000 0.00000 0.00003 0.00003 2.53221 R7 2.79560 0.00003 0.00000 0.00014 0.00014 2.79574 R8 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R9 2.62163 0.00001 0.00000 -0.00013 -0.00013 2.62150 R10 2.06065 0.00001 0.00000 -0.00001 -0.00001 2.06064 R11 4.39429 -0.00001 0.00000 0.00122 0.00122 4.39550 R12 2.66446 -0.00002 0.00000 0.00007 0.00007 2.66453 R13 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R14 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R15 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.69538 0.00002 0.00000 -0.00004 -0.00004 2.69534 R20 2.78102 -0.00001 0.00000 -0.00028 -0.00028 2.78075 A1 2.08638 0.00001 0.00000 0.00013 0.00013 2.08651 A2 2.04585 -0.00001 0.00000 -0.00012 -0.00012 2.04573 A3 1.63229 0.00001 0.00000 0.00003 0.00003 1.63232 A4 2.11147 -0.00001 0.00000 -0.00008 -0.00008 2.11138 A5 1.67357 0.00000 0.00000 -0.00017 -0.00017 1.67340 A6 1.66800 0.00001 0.00000 0.00037 0.00037 1.66837 A7 2.01002 0.00001 0.00000 0.00003 0.00003 2.01006 A8 2.10669 0.00000 0.00000 0.00009 0.00009 2.10678 A9 2.16639 -0.00001 0.00000 -0.00011 -0.00011 2.16628 A10 2.01135 0.00000 0.00000 0.00010 0.00010 2.01145 A11 2.15284 -0.00001 0.00000 -0.00006 -0.00006 2.15278 A12 2.11887 0.00001 0.00000 -0.00003 -0.00003 2.11884 A13 2.08806 -0.00002 0.00000 -0.00006 -0.00006 2.08800 A14 2.02884 0.00002 0.00000 0.00012 0.00012 2.02895 A15 1.55004 -0.00002 0.00000 -0.00047 -0.00047 1.54957 A16 2.10193 0.00001 0.00000 0.00026 0.00026 2.10220 A17 1.67982 0.00001 0.00000 -0.00009 -0.00009 1.67973 A18 1.81479 0.00000 0.00000 -0.00032 -0.00032 1.81447 A19 2.08925 -0.00001 0.00000 0.00004 0.00004 2.08929 A20 2.10313 0.00000 0.00000 -0.00002 -0.00002 2.10311 A21 2.08357 0.00001 0.00000 0.00002 0.00002 2.08359 A22 2.05866 0.00001 0.00000 0.00006 0.00006 2.05873 A23 2.11120 -0.00001 0.00000 -0.00007 -0.00007 2.11113 A24 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A25 2.15881 0.00000 0.00000 0.00002 0.00002 2.15883 A26 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15193 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A30 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A31 1.80187 0.00000 0.00000 -0.00011 -0.00011 1.80176 A32 1.66891 -0.00001 0.00000 -0.00004 -0.00004 1.66887 A33 2.28057 0.00001 0.00000 0.00042 0.00042 2.28099 A34 2.09579 0.00001 0.00000 -0.00002 -0.00002 2.09577 D1 0.51249 0.00001 0.00000 -0.00051 -0.00051 0.51198 D2 -2.61640 0.00000 0.00000 -0.00122 -0.00122 -2.61763 D3 -2.92422 -0.00001 0.00000 -0.00077 -0.00077 -2.92499 D4 0.23007 -0.00002 0.00000 -0.00148 -0.00148 0.22858 D5 -1.21194 0.00000 0.00000 -0.00035 -0.00035 -1.21229 D6 1.94234 -0.00001 0.00000 -0.00106 -0.00106 1.94128 D7 -0.53196 -0.00001 0.00000 0.00021 0.00021 -0.53175 D8 2.77167 -0.00001 0.00000 0.00020 0.00020 2.77187 D9 2.91609 0.00000 0.00000 0.00048 0.00048 2.91657 D10 -0.06347 0.00000 0.00000 0.00048 0.00048 -0.06299 D11 1.16867 0.00000 0.00000 0.00017 0.00017 1.16883 D12 -1.81090 0.00000 0.00000 0.00016 0.00016 -1.81073 D13 0.97848 0.00000 0.00000 -0.00074 -0.00074 0.97773 D14 -1.11933 -0.00001 0.00000 -0.00086 -0.00086 -1.12018 D15 3.03452 -0.00001 0.00000 -0.00081 -0.00081 3.03371 D16 -0.01340 0.00000 0.00000 0.00031 0.00031 -0.01308 D17 -3.13841 -0.00001 0.00000 -0.00040 -0.00040 -3.13882 D18 3.11501 0.00001 0.00000 0.00106 0.00106 3.11606 D19 -0.01001 0.00000 0.00000 0.00034 0.00034 -0.00967 D20 -0.02188 0.00000 0.00000 0.00049 0.00049 -0.02139 D21 3.12197 0.00000 0.00000 0.00030 0.00030 3.12227 D22 3.13360 0.00000 0.00000 -0.00029 -0.00029 3.13331 D23 -0.00574 0.00000 0.00000 -0.00049 -0.00049 -0.00622 D24 -0.47624 0.00000 0.00000 0.00015 0.00015 -0.47609 D25 3.04116 -0.00001 0.00000 -0.00080 -0.00080 3.04036 D26 1.20820 0.00000 0.00000 -0.00022 -0.00022 1.20798 D27 2.64913 0.00001 0.00000 0.00085 0.00085 2.64998 D28 -0.11665 0.00000 0.00000 -0.00010 -0.00010 -0.11675 D29 -1.94961 0.00001 0.00000 0.00048 0.00048 -1.94913 D30 -0.00781 0.00000 0.00000 0.00036 0.00036 -0.00745 D31 -3.13895 0.00000 0.00000 0.00023 0.00023 -3.13871 D32 -3.13184 -0.00001 0.00000 -0.00040 -0.00040 -3.13224 D33 0.02021 -0.00001 0.00000 -0.00053 -0.00053 0.01968 D34 0.49198 -0.00001 0.00000 -0.00049 -0.00049 0.49149 D35 -2.77929 0.00000 0.00000 -0.00022 -0.00022 -2.77951 D36 -3.04135 0.00001 0.00000 0.00047 0.00047 -3.04088 D37 -0.02944 0.00001 0.00000 0.00074 0.00074 -0.02870 D38 -1.11708 0.00001 0.00000 0.00011 0.00011 -1.11697 D39 1.89483 0.00001 0.00000 0.00038 0.00038 1.89521 D40 1.14926 0.00002 0.00000 -0.00014 -0.00014 1.14912 D41 -1.19113 0.00001 0.00000 -0.00054 -0.00054 -1.19168 D42 -3.04496 0.00000 0.00000 -0.00025 -0.00025 -3.04522 D43 0.89783 -0.00001 0.00000 -0.00066 -0.00066 0.89717 D44 -0.88900 0.00001 0.00000 -0.00010 -0.00010 -0.88910 D45 3.05380 0.00000 0.00000 -0.00050 -0.00050 3.05329 D46 0.02205 0.00000 0.00000 0.00022 0.00022 0.02227 D47 3.00252 0.00000 0.00000 0.00022 0.00022 3.00274 D48 -2.99133 0.00000 0.00000 -0.00004 -0.00004 -2.99137 D49 -0.01086 0.00000 0.00000 -0.00005 -0.00005 -0.01090 D50 0.12312 0.00002 0.00000 0.00091 0.00091 0.12404 D51 -1.84608 0.00002 0.00000 0.00091 0.00091 -1.84518 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002586 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.052488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690068 -1.545770 -0.357428 2 6 0 -1.390353 -0.233500 -0.382198 3 6 0 -0.840447 0.794256 0.541065 4 6 0 0.310514 0.355340 1.360451 5 6 0 0.452692 -0.987057 1.680127 6 6 0 -0.068219 -1.970513 0.814336 7 1 0 -0.923317 -2.251277 -1.157245 8 1 0 0.788546 1.122306 1.970625 9 1 0 1.065560 -1.291918 2.528931 10 1 0 0.145895 -3.020074 0.983391 11 6 0 -1.347219 2.031114 0.653582 12 1 0 -2.190298 2.387266 0.080945 13 6 0 -2.446534 -0.036472 -1.182965 14 1 0 -2.833511 -0.788321 -1.855808 15 1 0 -2.998257 0.892908 -1.223288 16 1 0 -0.945572 2.777836 1.322583 17 16 0 1.600381 0.292587 -0.574124 18 8 0 1.664145 1.661785 -0.968589 19 8 0 0.896049 -0.848566 -1.179949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487638 0.000000 3 C 2.511100 1.486974 0.000000 4 C 2.750725 2.505295 1.479443 0.000000 5 C 2.402018 2.866679 2.478456 1.387241 0.000000 6 C 1.392886 2.489367 2.883567 2.418940 1.410010 7 H 1.091720 2.211390 3.488036 3.828261 3.397401 8 H 3.837285 3.481607 2.192003 1.090442 2.155597 9 H 3.387881 3.953028 3.454938 2.156130 1.090420 10 H 2.161064 3.462642 3.964547 3.400396 2.170881 11 C 3.774664 2.490617 1.341379 2.460886 3.660988 12 H 4.232214 2.778998 2.138104 3.466975 4.574804 13 C 2.458591 1.339988 2.498380 3.771445 4.184068 14 H 2.722723 2.135898 3.495977 4.640816 4.831300 15 H 3.467652 2.135787 2.789054 4.232334 4.886015 16 H 4.645567 3.488876 2.134576 2.729043 4.032047 17 S 2.944940 3.042711 2.730011 2.325999 2.834842 18 O 4.025450 3.642241 3.050352 2.993917 3.936963 19 O 1.917916 2.498468 2.945534 2.871562 2.897547 6 7 8 9 10 6 C 0.000000 7 H 2.167291 0.000000 8 H 3.411243 4.908677 0.000000 9 H 2.164667 4.296963 2.493375 0.000000 10 H 1.084437 2.513281 4.306616 2.494194 0.000000 11 C 4.204129 4.668797 2.668713 4.514529 5.277562 12 H 4.902175 4.965324 3.747603 5.489047 5.959156 13 C 3.658703 2.688162 4.664080 5.262046 4.507290 14 H 4.021702 2.505409 5.604586 5.889168 4.681734 15 H 4.575611 3.767711 4.959192 5.947035 5.483298 16 H 4.855398 5.607319 2.483527 4.697108 5.909494 17 S 3.135868 3.630471 2.797008 3.525002 3.938922 18 O 4.401534 4.694956 3.113951 4.616851 5.294820 19 O 2.483093 2.297434 3.717796 3.739129 3.155664 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.975956 2.745476 0.000000 14 H 4.056515 3.774797 1.080622 0.000000 15 H 2.746649 2.141712 1.081560 1.803817 0.000000 16 H 1.080036 1.800987 4.055983 5.136532 3.774643 17 S 3.635669 4.380188 4.105666 4.740303 4.682870 18 O 3.440372 4.060120 4.452833 5.197989 4.732234 19 O 4.084928 4.646073 3.439820 3.790782 4.266173 16 17 18 19 16 H 0.000000 17 S 4.031853 0.000000 18 O 3.647693 1.426315 0.000000 19 O 4.775461 1.471508 2.633725 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904287 1.391442 -0.535832 2 6 0 1.419916 0.003697 -0.389681 3 6 0 0.775731 -0.800646 0.682303 4 6 0 -0.270436 -0.097336 1.456668 5 6 0 -0.217154 1.282877 1.585553 6 6 0 0.394765 2.055719 0.577386 7 1 0 1.196758 1.940809 -1.432776 8 1 0 -0.821442 -0.699009 2.180164 9 1 0 -0.747413 1.783903 2.395993 10 1 0 0.331121 3.138041 0.600420 11 6 0 1.115664 -2.068621 0.957947 12 1 0 1.878468 -2.613980 0.422922 13 6 0 2.405585 -0.446651 -1.177850 14 1 0 2.861792 0.144243 -1.959172 15 1 0 2.825022 -1.440377 -1.098137 16 1 0 0.645463 -2.652976 1.735069 17 16 0 -1.619796 -0.122512 -0.437762 18 8 0 -1.883697 -1.510645 -0.632228 19 8 0 -0.794202 0.815227 -1.215179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955195 1.1016926 0.9364691 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 349.5571513799 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000270 -0.000017 0.000003 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) = 0.953541128166E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.000011255 -0.000031793 0.000011765 2 6 -0.000004374 0.000032727 -0.000002102 3 6 0.000016633 0.000003114 0.000007176 4 6 -0.000020158 0.000011607 -0.000015417 5 6 -0.000001856 -0.000001503 0.000004897 6 6 -0.000010744 0.000001873 -0.000022388 7 1 0.000003723 -0.000005484 0.000005467 8 1 -0.000001644 -0.000003900 0.000004868 9 1 0.000000933 -0.000003591 0.000000672 10 1 -0.000000410 -0.000000521 0.000003852 11 6 -0.000002874 -0.000003734 0.000003853 12 1 -0.000001415 -0.000000427 0.000001056 13 6 -0.000002934 -0.000002769 0.000005692 14 1 0.000000661 0.000000072 -0.000000756 15 1 -0.000000214 0.000000053 0.000000198 16 1 0.000000417 0.000000631 -0.000000822 17 16 0.000014351 0.000016402 -0.000008955 18 8 0.000002391 0.000005020 0.000001937 19 8 -0.000003741 -0.000017777 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032727 RMS 0.000009637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029269 RMS 0.000005324 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 9 12 13 14 16 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04739 0.00121 0.00562 0.00998 0.01066 Eigenvalues --- 0.01389 0.01605 0.01717 0.01894 0.01959 Eigenvalues --- 0.02331 0.02370 0.02825 0.03268 0.04231 Eigenvalues --- 0.04320 0.04430 0.04604 0.05056 0.05665 Eigenvalues --- 0.06505 0.07090 0.08462 0.08476 0.08654 Eigenvalues --- 0.09573 0.09916 0.10548 0.10632 0.11372 Eigenvalues --- 0.13370 0.13866 0.15276 0.23893 0.25149 Eigenvalues --- 0.26523 0.26793 0.26926 0.27392 0.27884 Eigenvalues --- 0.27974 0.28652 0.30818 0.33275 0.36218 Eigenvalues --- 0.46919 0.49129 0.51078 0.67388 0.77107 Eigenvalues --- 0.77930 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D8 D7 1 -0.73878 -0.44808 0.17549 -0.14383 -0.14127 D1 D35 D34 R12 D24 1 0.13314 0.12491 0.12276 -0.12120 -0.11839 RFO step: Lambda0=3.670221314D-10 Lambda=-2.98949559D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049348 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81123 0.00003 0.00000 0.00014 0.00014 2.81137 R2 2.63217 -0.00002 0.00000 -0.00005 -0.00005 2.63212 R3 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R4 3.62434 0.00000 0.00000 -0.00008 -0.00008 3.62425 R5 2.80997 0.00000 0.00000 0.00001 0.00001 2.80998 R6 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R7 2.79574 -0.00002 0.00000 -0.00009 -0.00009 2.79565 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.62150 0.00001 0.00000 0.00002 0.00002 2.62152 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R11 4.39550 0.00001 0.00000 0.00021 0.00021 4.39571 R12 2.66453 0.00000 0.00000 0.00000 0.00000 2.66453 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06061 R14 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R19 2.69534 0.00000 0.00000 -0.00001 -0.00001 2.69534 R20 2.78075 0.00002 0.00000 0.00005 0.00005 2.78080 A1 2.08651 0.00000 0.00000 -0.00001 -0.00001 2.08650 A2 2.04573 0.00001 0.00000 0.00011 0.00011 2.04584 A3 1.63232 0.00000 0.00000 -0.00003 -0.00003 1.63229 A4 2.11138 -0.00001 0.00000 -0.00012 -0.00012 2.11127 A5 1.67340 0.00000 0.00000 -0.00003 -0.00003 1.67337 A6 1.66837 0.00000 0.00000 0.00012 0.00012 1.66849 A7 2.01006 0.00000 0.00000 0.00003 0.00003 2.01008 A8 2.10678 0.00000 0.00000 -0.00005 -0.00005 2.10673 A9 2.16628 0.00000 0.00000 0.00003 0.00003 2.16630 A10 2.01145 0.00000 0.00000 -0.00002 -0.00002 2.01143 A11 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A12 2.11884 0.00000 0.00000 0.00003 0.00003 2.11887 A13 2.08800 0.00000 0.00000 -0.00004 -0.00004 2.08796 A14 2.02895 0.00000 0.00000 0.00006 0.00006 2.02901 A15 1.54957 0.00001 0.00000 0.00007 0.00007 1.54965 A16 2.10220 0.00000 0.00000 -0.00008 -0.00008 2.10212 A17 1.67973 0.00000 0.00000 0.00005 0.00005 1.67978 A18 1.81447 0.00000 0.00000 0.00003 0.00003 1.81451 A19 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A20 2.10311 0.00000 0.00000 0.00004 0.00004 2.10314 A21 2.08359 0.00000 0.00000 -0.00005 -0.00005 2.08354 A22 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A23 2.11113 0.00000 0.00000 0.00004 0.00004 2.11117 A24 2.10178 0.00000 0.00000 -0.00005 -0.00005 2.10174 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A30 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A31 1.80176 0.00000 0.00000 0.00004 0.00004 1.80179 A32 1.66887 -0.00001 0.00000 -0.00009 -0.00009 1.66878 A33 2.28099 0.00001 0.00000 0.00005 0.00005 2.28104 A34 2.09577 0.00000 0.00000 0.00004 0.00004 2.09580 D1 0.51198 0.00000 0.00000 -0.00041 -0.00041 0.51157 D2 -2.61763 0.00000 0.00000 -0.00030 -0.00030 -2.61792 D3 -2.92499 0.00000 0.00000 -0.00049 -0.00049 -2.92549 D4 0.22858 0.00000 0.00000 -0.00038 -0.00038 0.22820 D5 -1.21229 0.00000 0.00000 -0.00036 -0.00036 -1.21265 D6 1.94128 0.00000 0.00000 -0.00025 -0.00025 1.94104 D7 -0.53175 0.00000 0.00000 -0.00002 -0.00002 -0.53177 D8 2.77187 0.00000 0.00000 0.00003 0.00003 2.77190 D9 2.91657 0.00000 0.00000 0.00003 0.00003 2.91660 D10 -0.06299 0.00000 0.00000 0.00008 0.00008 -0.06292 D11 1.16883 0.00000 0.00000 -0.00007 -0.00007 1.16876 D12 -1.81073 0.00000 0.00000 -0.00003 -0.00003 -1.81076 D13 0.97773 -0.00001 0.00000 -0.00047 -0.00047 0.97726 D14 -1.12018 0.00000 0.00000 -0.00045 -0.00045 -1.12063 D15 3.03371 0.00000 0.00000 -0.00035 -0.00035 3.03336 D16 -0.01308 0.00000 0.00000 0.00064 0.00064 -0.01245 D17 -3.13882 0.00000 0.00000 0.00093 0.00093 -3.13789 D18 3.11606 0.00000 0.00000 0.00052 0.00052 3.11658 D19 -0.00967 0.00000 0.00000 0.00081 0.00081 -0.00886 D20 -0.02139 0.00000 0.00000 -0.00008 -0.00008 -0.02147 D21 3.12227 0.00000 0.00000 -0.00002 -0.00002 3.12225 D22 3.13331 0.00000 0.00000 0.00004 0.00004 3.13335 D23 -0.00622 0.00000 0.00000 0.00011 0.00011 -0.00612 D24 -0.47609 0.00000 0.00000 -0.00050 -0.00050 -0.47659 D25 3.04036 0.00001 0.00000 -0.00031 -0.00031 3.04005 D26 1.20798 0.00000 0.00000 -0.00040 -0.00040 1.20759 D27 2.64998 0.00000 0.00000 -0.00078 -0.00078 2.64920 D28 -0.11675 0.00000 0.00000 -0.00060 -0.00060 -0.11735 D29 -1.94913 0.00000 0.00000 -0.00068 -0.00068 -1.94981 D30 -0.00745 0.00000 0.00000 -0.00006 -0.00006 -0.00751 D31 -3.13871 0.00000 0.00000 -0.00006 -0.00006 -3.13878 D32 -3.13224 0.00000 0.00000 0.00025 0.00025 -3.13199 D33 0.01968 0.00000 0.00000 0.00025 0.00025 0.01993 D34 0.49149 0.00000 0.00000 0.00008 0.00008 0.49156 D35 -2.77951 0.00000 0.00000 0.00006 0.00006 -2.77945 D36 -3.04088 0.00000 0.00000 -0.00008 -0.00008 -3.04097 D37 -0.02870 0.00000 0.00000 -0.00010 -0.00010 -0.02880 D38 -1.11697 0.00000 0.00000 -0.00003 -0.00003 -1.11701 D39 1.89521 0.00000 0.00000 -0.00005 -0.00005 1.89516 D40 1.14912 0.00000 0.00000 -0.00030 -0.00030 1.14882 D41 -1.19168 -0.00001 0.00000 -0.00033 -0.00033 -1.19201 D42 -3.04522 0.00000 0.00000 -0.00033 -0.00033 -3.04555 D43 0.89717 0.00000 0.00000 -0.00036 -0.00036 0.89681 D44 -0.88910 0.00000 0.00000 -0.00039 -0.00039 -0.88948 D45 3.05329 -0.00001 0.00000 -0.00042 -0.00042 3.05288 D46 0.02227 0.00000 0.00000 0.00021 0.00021 0.02248 D47 3.00274 0.00000 0.00000 0.00017 0.00017 3.00291 D48 -2.99137 0.00000 0.00000 0.00022 0.00022 -2.99115 D49 -0.01090 0.00000 0.00000 0.00018 0.00018 -0.01072 D50 0.12404 0.00000 0.00000 0.00048 0.00048 0.12452 D51 -1.84518 0.00000 0.00000 0.00049 0.00049 -1.84468 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001676 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-1.476398D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9179 -DE/DX = 0.0 ! ! R5 R(2,3) 1.487 -DE/DX = 0.0 ! ! R6 R(2,13) 1.34 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3872 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R11 R(4,17) 2.326 -DE/DX = 0.0 ! ! R12 R(5,6) 1.41 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5482 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2118 -DE/DX = 0.0 ! ! A3 A(2,1,19) 93.5253 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.9734 -DE/DX = 0.0 ! ! A5 A(6,1,19) 95.8786 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5905 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1678 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.7097 -DE/DX = 0.0 ! ! A9 A(3,2,13) 124.1186 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2478 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3452 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.4006 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.6334 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.2504 -DE/DX = 0.0 ! ! A15 A(3,4,17) 88.7839 -DE/DX = 0.0 ! ! A16 A(5,4,8) 120.4469 -DE/DX = 0.0 ! ! A17 A(5,4,17) 96.2415 -DE/DX = 0.0 ! ! A18 A(8,4,17) 103.9617 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.7076 -DE/DX = 0.0 ! ! A20 A(4,5,9) 120.4993 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.3809 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.9564 -DE/DX = 0.0 ! ! A23 A(1,6,10) 120.9588 -DE/DX = 0.0 ! ! A24 A(5,6,10) 120.4234 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.6918 -DE/DX = 0.0 ! ! A26 A(3,11,16) 123.2967 -DE/DX = 0.0 ! ! A27 A(12,11,16) 113.0092 -DE/DX = 0.0 ! ! A28 A(2,13,14) 123.5075 -DE/DX = 0.0 ! ! A29 A(2,13,15) 123.4153 -DE/DX = 0.0 ! ! A30 A(14,13,15) 113.0771 -DE/DX = 0.0 ! ! A31 A(4,17,18) 103.2332 -DE/DX = 0.0 ! ! A32 A(4,17,19) 95.619 -DE/DX = 0.0 ! ! A33 A(18,17,19) 130.6911 -DE/DX = 0.0 ! ! A34 A(1,19,17) 120.0786 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3345 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -149.9789 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.5897 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 13.0969 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -69.4593 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 111.2273 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -30.4671 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 158.8164 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 167.1072 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -3.6093 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 66.9692 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -103.7474 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 56.0199 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -64.1818 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 173.8187 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.7496 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -179.8409 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) 178.5374 -DE/DX = 0.0 ! ! D19 D(13,2,3,11) -0.554 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -1.2254 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) 178.8928 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 179.5252 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -0.3565 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -27.2778 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 174.1999 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 69.2123 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) 151.8329 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) -6.6894 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) -111.677 -DE/DX = 0.0 ! ! D30 D(2,3,11,12) -0.4269 -DE/DX = 0.0 ! ! D31 D(2,3,11,16) -179.8351 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) -179.464 -DE/DX = 0.0 ! ! D33 D(4,3,11,16) 1.1278 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 28.1601 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -159.2544 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) -174.2298 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) -1.6443 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) -63.9978 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) 108.5878 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) 65.8398 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) -68.2779 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) -174.4781 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) 51.4042 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) -50.9414 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) 174.9409 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 1.2758 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 172.0442 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -171.3931 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) -0.6247 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) 7.1068 -DE/DX = 0.0 ! ! D51 D(18,17,19,1) -105.7208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690068 -1.545770 -0.357428 2 6 0 -1.390353 -0.233500 -0.382198 3 6 0 -0.840447 0.794256 0.541065 4 6 0 0.310514 0.355340 1.360451 5 6 0 0.452692 -0.987057 1.680127 6 6 0 -0.068219 -1.970513 0.814336 7 1 0 -0.923317 -2.251277 -1.157245 8 1 0 0.788546 1.122306 1.970625 9 1 0 1.065560 -1.291918 2.528931 10 1 0 0.145895 -3.020074 0.983391 11 6 0 -1.347219 2.031114 0.653582 12 1 0 -2.190298 2.387266 0.080945 13 6 0 -2.446534 -0.036472 -1.182965 14 1 0 -2.833511 -0.788321 -1.855808 15 1 0 -2.998257 0.892908 -1.223288 16 1 0 -0.945572 2.777836 1.322583 17 16 0 1.600381 0.292587 -0.574124 18 8 0 1.664145 1.661785 -0.968589 19 8 0 0.896049 -0.848566 -1.179949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487638 0.000000 3 C 2.511100 1.486974 0.000000 4 C 2.750725 2.505295 1.479443 0.000000 5 C 2.402018 2.866679 2.478456 1.387241 0.000000 6 C 1.392886 2.489367 2.883567 2.418940 1.410010 7 H 1.091720 2.211390 3.488036 3.828261 3.397401 8 H 3.837285 3.481607 2.192003 1.090442 2.155597 9 H 3.387881 3.953028 3.454938 2.156130 1.090420 10 H 2.161064 3.462642 3.964547 3.400396 2.170881 11 C 3.774664 2.490617 1.341379 2.460886 3.660988 12 H 4.232214 2.778998 2.138104 3.466975 4.574804 13 C 2.458591 1.339988 2.498380 3.771445 4.184068 14 H 2.722723 2.135898 3.495977 4.640816 4.831300 15 H 3.467652 2.135787 2.789054 4.232334 4.886015 16 H 4.645567 3.488876 2.134576 2.729043 4.032047 17 S 2.944940 3.042711 2.730011 2.325999 2.834842 18 O 4.025450 3.642241 3.050352 2.993917 3.936963 19 O 1.917916 2.498468 2.945534 2.871562 2.897547 6 7 8 9 10 6 C 0.000000 7 H 2.167291 0.000000 8 H 3.411243 4.908677 0.000000 9 H 2.164667 4.296963 2.493375 0.000000 10 H 1.084437 2.513281 4.306616 2.494194 0.000000 11 C 4.204129 4.668797 2.668713 4.514529 5.277562 12 H 4.902175 4.965324 3.747603 5.489047 5.959156 13 C 3.658703 2.688162 4.664080 5.262046 4.507290 14 H 4.021702 2.505409 5.604586 5.889168 4.681734 15 H 4.575611 3.767711 4.959192 5.947035 5.483298 16 H 4.855398 5.607319 2.483527 4.697108 5.909494 17 S 3.135868 3.630471 2.797008 3.525002 3.938922 18 O 4.401534 4.694956 3.113951 4.616851 5.294820 19 O 2.483093 2.297434 3.717796 3.739129 3.155664 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.975956 2.745476 0.000000 14 H 4.056515 3.774797 1.080622 0.000000 15 H 2.746649 2.141712 1.081560 1.803817 0.000000 16 H 1.080036 1.800987 4.055983 5.136532 3.774643 17 S 3.635669 4.380188 4.105666 4.740303 4.682870 18 O 3.440372 4.060120 4.452833 5.197989 4.732234 19 O 4.084928 4.646073 3.439820 3.790782 4.266173 16 17 18 19 16 H 0.000000 17 S 4.031853 0.000000 18 O 3.647693 1.426315 0.000000 19 O 4.775461 1.471508 2.633725 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904287 1.391442 -0.535832 2 6 0 1.419916 0.003697 -0.389681 3 6 0 0.775731 -0.800646 0.682303 4 6 0 -0.270436 -0.097336 1.456668 5 6 0 -0.217154 1.282877 1.585553 6 6 0 0.394765 2.055719 0.577386 7 1 0 1.196758 1.940809 -1.432776 8 1 0 -0.821442 -0.699009 2.180164 9 1 0 -0.747413 1.783903 2.395993 10 1 0 0.331121 3.138041 0.600420 11 6 0 1.115664 -2.068621 0.957947 12 1 0 1.878468 -2.613980 0.422922 13 6 0 2.405585 -0.446651 -1.177850 14 1 0 2.861792 0.144243 -1.959172 15 1 0 2.825022 -1.440377 -1.098137 16 1 0 0.645463 -2.652976 1.735069 17 16 0 -1.619796 -0.122512 -0.437762 18 8 0 -1.883697 -1.510645 -0.632228 19 8 0 -0.794202 0.815227 -1.215179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955195 1.1016926 0.9364691 ********************************************************************** 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 -- -1.16842 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.08536 -0.30692 -0.16303 0.07344 0.37937 2 1PX -0.02479 0.03352 -0.03788 -0.08472 0.03942 3 1PY -0.03188 0.05140 0.02830 0.11767 -0.01502 4 1PZ 0.02667 -0.07935 -0.05411 0.10502 0.00063 5 2 C 1S 0.09645 -0.29674 -0.24429 -0.34327 0.25803 6 1PX -0.03863 0.04826 -0.00090 -0.09983 0.08183 7 1PY 0.00442 -0.03580 0.00904 0.13127 0.13771 8 1PZ 0.01845 -0.03497 -0.02840 0.05446 -0.14811 9 3 C 1S 0.12209 -0.26232 -0.25374 -0.26364 -0.35634 10 1PX -0.03358 0.00490 -0.00988 -0.11113 0.06801 11 1PY 0.03009 -0.07158 -0.01763 0.11337 0.12602 12 1PZ -0.01256 0.01809 0.00649 0.07669 -0.13449 13 4 C 1S 0.13614 -0.25191 -0.18784 0.16751 -0.33899 14 1PX 0.00152 -0.06307 -0.05362 -0.03935 -0.04865 15 1PY 0.01138 -0.07123 -0.01114 0.16975 0.05831 16 1PZ -0.05515 0.04924 0.02275 0.03356 0.00313 17 5 C 1S 0.09751 -0.28305 -0.16291 0.39606 -0.11290 18 1PX 0.00429 -0.03996 -0.03122 0.01928 0.03167 19 1PY -0.03262 0.04338 0.03446 0.00727 0.12225 20 1PZ -0.03772 0.08730 0.03375 -0.06430 -0.04833 21 6 C 1S 0.07805 -0.28542 -0.14941 0.33853 0.18683 22 1PX -0.00907 0.00759 -0.01283 -0.05067 0.06065 23 1PY -0.04382 0.11363 0.05611 -0.06451 -0.01347 24 1PZ -0.00471 0.01953 -0.00360 0.05453 -0.11473 25 7 H 1S 0.02076 -0.09669 -0.05225 0.00661 0.17539 26 8 H 1S 0.04512 -0.06917 -0.06749 0.04978 -0.16007 27 9 H 1S 0.02571 -0.08307 -0.04975 0.15433 -0.04953 28 10 H 1S 0.01823 -0.08181 -0.04334 0.12600 0.07649 29 11 C 1S 0.04181 -0.10383 -0.14567 -0.28320 -0.36022 30 1PX -0.01340 0.01271 0.01486 -0.00356 0.05867 31 1PY 0.02799 -0.06515 -0.07022 -0.08495 -0.10818 32 1PZ -0.00763 0.01555 0.01749 0.04934 -0.00808 33 12 H 1S 0.01222 -0.03655 -0.05409 -0.13035 -0.11572 34 13 C 1S 0.02796 -0.12920 -0.14399 -0.36942 0.27114 35 1PX -0.01889 0.05784 0.04950 0.08637 -0.05890 36 1PY 0.00558 -0.02882 -0.01940 -0.01334 0.08019 37 1PZ 0.01251 -0.04589 -0.04693 -0.07870 0.02171 38 14 H 1S 0.00801 -0.04390 -0.04802 -0.13014 0.12838 39 15 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07420 40 16 H 1S 0.01455 -0.03217 -0.04942 -0.09146 -0.15502 41 17 S 1S 0.61124 0.09352 0.11890 -0.00068 -0.01374 42 1PX 0.10427 -0.14127 0.14544 -0.02205 -0.02978 43 1PY -0.13464 -0.27095 0.30285 -0.02924 -0.03421 44 1PZ -0.12864 -0.01760 -0.14972 0.05177 -0.03985 45 1D 0 -0.03978 -0.02148 0.01108 -0.00166 -0.00921 46 1D+1 -0.02008 0.00939 -0.03638 0.00886 -0.00191 47 1D-1 -0.01506 0.02115 -0.04635 0.00977 0.00683 48 1D+2 -0.05945 -0.04308 0.01946 -0.00414 -0.00795 49 1D-2 0.05841 0.00228 0.02861 -0.00222 0.00451 50 18 O 1S 0.47361 0.42965 -0.33883 0.05213 0.09469 51 1PX 0.07197 0.01594 -0.00633 -0.00253 -0.00487 52 1PY 0.25709 0.15233 -0.07584 0.01189 0.02037 53 1PZ 0.02067 0.02005 -0.03885 0.01027 -0.00906 54 19 O 1S 0.37410 -0.27259 0.59730 -0.10084 0.01965 55 1PX -0.09399 -0.01976 -0.13305 0.02325 0.05900 56 1PY -0.16052 0.01282 -0.12025 0.03723 0.02315 57 1PZ 0.11546 -0.08209 0.09270 0.00979 0.00277 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.33547 -0.18357 0.25070 0.03581 0.13536 2 1PX 0.05835 -0.05450 0.02309 0.03264 0.13169 3 1PY -0.12474 0.14171 0.12685 0.11892 -0.20568 4 1PZ -0.05988 0.06646 -0.16671 0.07630 -0.11318 5 2 C 1S 0.11451 -0.15042 -0.23553 -0.10147 0.18762 6 1PX 0.15813 0.17225 0.10657 0.04912 -0.04389 7 1PY -0.10561 -0.14109 0.17720 0.00784 0.17910 8 1PZ -0.11524 -0.08501 -0.21663 -0.03606 -0.06271 9 3 C 1S -0.14364 -0.12558 -0.21664 -0.03469 -0.20506 10 1PX -0.04407 0.13566 -0.14335 -0.08777 0.13446 11 1PY 0.15775 -0.24444 -0.14887 -0.02406 -0.07253 12 1PZ -0.02108 0.00192 0.22549 0.04793 -0.10414 13 4 C 1S 0.26471 -0.26042 0.27557 0.04578 -0.13659 14 1PX -0.06617 -0.04452 -0.12067 -0.06002 -0.12144 15 1PY 0.15825 0.10307 -0.05337 -0.10343 0.22553 16 1PZ 0.07080 0.06080 0.16302 -0.06820 0.08524 17 5 C 1S 0.29882 0.26216 -0.04300 -0.15158 0.21143 18 1PX -0.07648 0.01655 -0.08196 0.01041 -0.11091 19 1PY -0.13491 0.25075 -0.19087 -0.00721 -0.01519 20 1PZ 0.09300 -0.02096 0.09138 -0.08070 0.13658 21 6 C 1S -0.24215 0.32346 -0.10586 0.11444 -0.23691 22 1PX -0.09571 -0.09884 0.06967 0.05355 -0.02413 23 1PY -0.02692 0.08061 0.00927 0.05519 -0.13165 24 1PZ 0.19828 0.16179 -0.17870 -0.08838 0.07242 25 7 H 1S -0.14881 -0.07829 0.24037 0.01703 0.07499 26 8 H 1S 0.11424 -0.11202 0.24349 0.04731 -0.06644 27 9 H 1S 0.15837 0.17142 -0.00712 -0.11083 0.18937 28 10 H 1S -0.11858 0.19703 -0.04708 0.08138 -0.18725 29 11 C 1S -0.31327 0.32632 0.18665 -0.00425 0.24493 30 1PX 0.01842 0.05537 -0.03910 -0.02798 0.09300 31 1PY -0.03382 -0.06701 -0.13315 -0.01885 -0.20265 32 1PZ 0.00025 -0.01790 0.10703 0.02071 0.00346 33 12 H 1S -0.12191 0.20296 0.08705 -0.01002 0.20651 34 13 C 1S 0.37687 0.25399 0.17506 0.10573 -0.22436 35 1PX -0.01630 0.06090 0.11031 0.06739 -0.15779 36 1PY 0.00807 -0.06978 0.04450 -0.01536 0.12661 37 1PZ 0.01200 -0.02088 -0.14252 -0.05514 0.09112 38 14 H 1S 0.16672 0.11900 0.18436 0.08555 -0.14789 39 15 H 1S 0.16069 0.17273 0.08385 0.07090 -0.19839 40 16 H 1S -0.13800 0.15016 0.18451 0.01915 0.16158 41 17 S 1S 0.04863 -0.00909 -0.07782 0.48625 0.16520 42 1PX 0.00663 -0.04607 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0.83328 29 11 C 1S 1.12164 30 1PX 1.09721 31 1PY 1.03471 32 1PZ 1.10443 33 12 H 1S 0.84105 34 13 C 1S 1.12366 35 1PX 1.02646 36 1PY 1.12475 37 1PZ 1.04500 38 14 H 1S 0.84340 39 15 H 1S 0.83887 40 16 H 1S 0.83898 41 17 S 1S 1.88223 42 1PX 0.81778 43 1PY 0.79137 44 1PZ 0.86870 45 1D 0 0.06627 46 1D+1 0.02982 47 1D-1 0.09134 48 1D+2 0.12349 49 1D-2 0.15904 50 18 O 1S 1.87499 51 1PX 1.59877 52 1PY 1.44901 53 1PZ 1.68966 54 19 O 1S 1.88943 55 1PX 1.51476 56 1PY 1.55319 57 1PZ 1.65347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877271 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021837 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.345770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339774 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 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 0.856821 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832232 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863389 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833276 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841048 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 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 H 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 C 4.319870 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838983 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830035 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612440 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610846 Mulliken charges: 1 1 C 0.122729 2 C -0.021837 3 C 0.069541 4 C -0.345770 5 C -0.005682 6 C -0.339774 7 H 0.143179 8 H 0.167768 9 H 0.136611 10 H 0.166724 11 C -0.357987 12 H 0.158952 13 C -0.319870 14 H 0.156597 15 H 0.161126 16 H 0.161017 17 S 1.169965 18 O -0.612440 19 O -0.610846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265908 2 C -0.021837 3 C 0.069541 4 C -0.178003 5 C 0.130929 6 C -0.173050 11 C -0.038019 13 C -0.002147 17 S 1.169965 18 O -0.612440 19 O -0.610846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0776 Z= 1.4844 Tot= 1.9350 N-N= 3.495571513799D+02 E-N=-6.274480124243D+02 KE=-3.453933535053D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168421 -0.927418 2 O -1.107196 -1.027390 3 O -1.071310 -0.931021 4 O -1.014357 -1.021958 5 O -0.990059 -1.003303 6 O -0.899027 -0.909159 7 O -0.848101 -0.862476 8 O -0.772123 -0.773514 9 O -0.748548 -0.638214 10 O -0.716590 -0.719266 11 O -0.633578 -0.629358 12 O -0.607322 -0.580557 13 O -0.601203 -0.604276 14 O -0.586706 -0.497768 15 O -0.546540 -0.405665 16 O -0.539331 -0.464983 17 O -0.525070 -0.511742 18 O -0.518666 -0.434586 19 O -0.510343 -0.528882 20 O -0.490997 -0.485153 21 O -0.471882 -0.380361 22 O -0.454003 -0.435145 23 O -0.443484 -0.394745 24 O -0.433311 -0.382362 25 O -0.426187 -0.355220 26 O -0.402678 -0.386103 27 O -0.369118 -0.361203 28 O -0.350108 -0.281336 29 O -0.307684 -0.336505 30 V -0.030776 -0.282004 31 V -0.015045 -0.177746 32 V 0.022360 -0.140960 33 V 0.028401 -0.244868 34 V 0.044688 -0.247380 35 V 0.084179 -0.211994 36 V 0.101577 -0.068040 37 V 0.133939 -0.221180 38 V 0.138732 -0.224520 39 V 0.152071 -0.239710 40 V 0.166332 -0.180794 41 V 0.173044 -0.214227 42 V 0.188405 -0.249073 43 V 0.195934 -0.212926 44 V 0.208027 -0.210106 45 V 0.209864 -0.233978 46 V 0.211689 -0.217181 47 V 0.214688 -0.225435 48 V 0.219736 -0.241861 49 V 0.222777 -0.243517 50 V 0.227003 -0.244669 51 V 0.228413 -0.232247 52 V 0.238941 -0.253145 53 V 0.275043 -0.067959 54 V 0.285029 -0.126672 55 V 0.290430 -0.107162 56 V 0.297708 -0.108783 57 V 0.326595 -0.045355 Total kinetic energy from orbitals=-3.453933535053D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|JEF15|03-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||ex3extexoTS||0,1|C,-0.690067605,-1.545770 4724,-0.3574277428|C,-1.3903527585,-0.2334997421,-0.3821979626|C,-0.84 04471912,0.7942555161,0.5410651457|C,0.3105140176,0.355339588,1.360450 5937|C,0.4526919464,-0.987056932,1.6801273879|C,-0.0682191591,-1.97051 31288,0.8143361187|H,-0.9233165088,-2.2512772844,-1.157244883|H,0.7885 464878,1.1223055268,1.970625183|H,1.065559883,-1.2919178674,2.52893124 81|H,0.1458948443,-3.0200742807,0.9833905154|C,-1.3472192792,2.0311137 65,0.6535821971|H,-2.1902976708,2.3872662418,0.0809451911|C,-2.4465341 863,-0.0364724984,-1.1829651944|H,-2.8335112069,-0.7883209795,-1.85580 7717|H,-2.9982574326,0.8929082134,-1.2232881113|H,-0.9455720288,2.7778 363687,1.3225834225|S,1.6003810155,0.2925866761,-0.5741238779|O,1.6641 453139,1.6617854062,-0.9685886002|O,0.8960486785,-0.8485656065,-1.1799 488039||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=3.843e-00 9|RMSF=9.637e-006|Dipole=-0.1678223,-0.3654516,0.6464143|PG=C01 [X(C8H 8O2S1)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 14 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 11:52:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.chk" ----------- ex3extexoTS ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.690067605,-1.5457704724,-0.3574277428 C,0,-1.3903527585,-0.2334997421,-0.3821979626 C,0,-0.8404471912,0.7942555161,0.5410651457 C,0,0.3105140176,0.355339588,1.3604505937 C,0,0.4526919464,-0.987056932,1.6801273879 C,0,-0.0682191591,-1.9705131288,0.8143361187 H,0,-0.9233165088,-2.2512772844,-1.157244883 H,0,0.7885464878,1.1223055268,1.970625183 H,0,1.065559883,-1.2919178674,2.5289312481 H,0,0.1458948443,-3.0200742807,0.9833905154 C,0,-1.3472192792,2.031113765,0.6535821971 H,0,-2.1902976708,2.3872662418,0.0809451911 C,0,-2.4465341863,-0.0364724984,-1.1829651944 H,0,-2.8335112069,-0.7883209795,-1.855807717 H,0,-2.9982574326,0.8929082134,-1.2232881113 H,0,-0.9455720288,2.7778363687,1.3225834225 S,0,1.6003810155,0.2925866761,-0.5741238779 O,0,1.6641453139,1.6617854062,-0.9685886002 O,0,0.8960486785,-0.8485656065,-1.1799488039 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.9179 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.34 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3872 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.326 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.41 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5482 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.2118 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 93.5253 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.9734 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 95.8786 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 95.5905 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.1678 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 120.7097 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 124.1186 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2478 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.3452 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.4006 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.6334 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.2504 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 88.7839 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 120.4469 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 96.2415 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 103.9617 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.7076 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 120.4993 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 119.3809 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 117.9564 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 120.9588 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 120.4234 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 123.6918 calculate D2E/DX2 analytically ! ! A26 A(3,11,16) 123.2967 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 113.0092 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 123.5075 calculate D2E/DX2 analytically ! ! A29 A(2,13,15) 123.4153 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 113.0771 calculate D2E/DX2 analytically ! ! A31 A(4,17,18) 103.2332 calculate D2E/DX2 analytically ! ! A32 A(4,17,19) 95.619 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 130.6911 calculate D2E/DX2 analytically ! ! A34 A(1,19,17) 120.0786 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.3345 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -149.9789 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.5897 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 13.0969 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -69.4593 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,13) 111.2273 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -30.4671 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 158.8164 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 167.1072 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -3.6093 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 66.9692 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -103.7474 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 56.0199 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -64.1818 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) 173.8187 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.7496 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -179.8409 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) 178.5374 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,11) -0.554 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -1.2254 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) 178.8928 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,14) 179.5252 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -0.3565 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -27.2778 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) 174.1999 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 69.2123 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,5) 151.8329 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,8) -6.6894 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,17) -111.677 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,12) -0.4269 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,16) -179.8351 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) -179.464 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,16) 1.1278 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 28.1601 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) -159.2544 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) -174.2298 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,9) -1.6443 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) -63.9978 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,9) 108.5878 calculate D2E/DX2 analytically ! ! D40 D(3,4,17,18) 65.8398 calculate D2E/DX2 analytically ! ! D41 D(3,4,17,19) -68.2779 calculate D2E/DX2 analytically ! ! D42 D(5,4,17,18) -174.4781 calculate D2E/DX2 analytically ! ! D43 D(5,4,17,19) 51.4042 calculate D2E/DX2 analytically ! ! D44 D(8,4,17,18) -50.9414 calculate D2E/DX2 analytically ! ! D45 D(8,4,17,19) 174.9409 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 1.2758 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 172.0442 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,1) -171.3931 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,10) -0.6247 calculate D2E/DX2 analytically ! ! D50 D(4,17,19,1) 7.1068 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,1) -105.7208 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690068 -1.545770 -0.357428 2 6 0 -1.390353 -0.233500 -0.382198 3 6 0 -0.840447 0.794256 0.541065 4 6 0 0.310514 0.355340 1.360451 5 6 0 0.452692 -0.987057 1.680127 6 6 0 -0.068219 -1.970513 0.814336 7 1 0 -0.923317 -2.251277 -1.157245 8 1 0 0.788546 1.122306 1.970625 9 1 0 1.065560 -1.291918 2.528931 10 1 0 0.145895 -3.020074 0.983391 11 6 0 -1.347219 2.031114 0.653582 12 1 0 -2.190298 2.387266 0.080945 13 6 0 -2.446534 -0.036472 -1.182965 14 1 0 -2.833511 -0.788321 -1.855808 15 1 0 -2.998257 0.892908 -1.223288 16 1 0 -0.945572 2.777836 1.322583 17 16 0 1.600381 0.292587 -0.574124 18 8 0 1.664145 1.661785 -0.968589 19 8 0 0.896049 -0.848566 -1.179949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487638 0.000000 3 C 2.511100 1.486974 0.000000 4 C 2.750725 2.505295 1.479443 0.000000 5 C 2.402018 2.866679 2.478456 1.387241 0.000000 6 C 1.392886 2.489367 2.883567 2.418940 1.410010 7 H 1.091720 2.211390 3.488036 3.828261 3.397401 8 H 3.837285 3.481607 2.192003 1.090442 2.155597 9 H 3.387881 3.953028 3.454938 2.156130 1.090420 10 H 2.161064 3.462642 3.964547 3.400396 2.170881 11 C 3.774664 2.490617 1.341379 2.460886 3.660988 12 H 4.232214 2.778998 2.138104 3.466975 4.574804 13 C 2.458591 1.339988 2.498380 3.771445 4.184068 14 H 2.722723 2.135898 3.495977 4.640816 4.831300 15 H 3.467652 2.135787 2.789054 4.232334 4.886015 16 H 4.645567 3.488876 2.134576 2.729043 4.032047 17 S 2.944940 3.042711 2.730011 2.325999 2.834842 18 O 4.025450 3.642241 3.050352 2.993917 3.936963 19 O 1.917916 2.498468 2.945534 2.871562 2.897547 6 7 8 9 10 6 C 0.000000 7 H 2.167291 0.000000 8 H 3.411243 4.908677 0.000000 9 H 2.164667 4.296963 2.493375 0.000000 10 H 1.084437 2.513281 4.306616 2.494194 0.000000 11 C 4.204129 4.668797 2.668713 4.514529 5.277562 12 H 4.902175 4.965324 3.747603 5.489047 5.959156 13 C 3.658703 2.688162 4.664080 5.262046 4.507290 14 H 4.021702 2.505409 5.604586 5.889168 4.681734 15 H 4.575611 3.767711 4.959192 5.947035 5.483298 16 H 4.855398 5.607319 2.483527 4.697108 5.909494 17 S 3.135868 3.630471 2.797008 3.525002 3.938922 18 O 4.401534 4.694956 3.113951 4.616851 5.294820 19 O 2.483093 2.297434 3.717796 3.739129 3.155664 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.975956 2.745476 0.000000 14 H 4.056515 3.774797 1.080622 0.000000 15 H 2.746649 2.141712 1.081560 1.803817 0.000000 16 H 1.080036 1.800987 4.055983 5.136532 3.774643 17 S 3.635669 4.380188 4.105666 4.740303 4.682870 18 O 3.440372 4.060120 4.452833 5.197989 4.732234 19 O 4.084928 4.646073 3.439820 3.790782 4.266173 16 17 18 19 16 H 0.000000 17 S 4.031853 0.000000 18 O 3.647693 1.426315 0.000000 19 O 4.775461 1.471508 2.633725 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904287 1.391442 -0.535832 2 6 0 1.419916 0.003697 -0.389681 3 6 0 0.775731 -0.800646 0.682303 4 6 0 -0.270436 -0.097336 1.456668 5 6 0 -0.217154 1.282877 1.585553 6 6 0 0.394765 2.055719 0.577386 7 1 0 1.196758 1.940809 -1.432776 8 1 0 -0.821442 -0.699009 2.180164 9 1 0 -0.747413 1.783903 2.395993 10 1 0 0.331121 3.138041 0.600420 11 6 0 1.115664 -2.068621 0.957947 12 1 0 1.878468 -2.613980 0.422922 13 6 0 2.405585 -0.446651 -1.177850 14 1 0 2.861792 0.144243 -1.959172 15 1 0 2.825022 -1.440377 -1.098137 16 1 0 0.645463 -2.652976 1.735069 17 16 0 -1.619796 -0.122512 -0.437762 18 8 0 -1.883697 -1.510645 -0.632228 19 8 0 -0.794202 0.815227 -1.215179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955195 1.1016926 0.9364691 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.708855211023 2.629443459215 -1.012575747007 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 2.683252753193 0.006986940614 -0.736390653688 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 1.465919192541 -1.513000791318 1.289365604022 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 -0.511049494234 -0.183937764797 2.752704088107 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 -0.410361038308 2.424285453633 2.996261227756 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 0.745996852231 3.884745089569 1.091102006404 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 2.261545479585 3.667596742041 -2.707554609480 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 -1.552299808367 -1.320935768942 4.119913262049 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 -1.412405507738 3.371088809201 4.527770615942 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 H10 Shell 10 S 6 bf 28 - 28 0.625727537383 5.930037955446 1.134629945963 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 C11 Shell 11 SP 6 bf 29 - 32 2.108299186609 -3.909127566616 1.810257562882 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 33 - 33 3.549790659111 -4.939706237852 0.799206155371 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 34 - 37 4.545897223872 -0.844048327824 -2.225813739051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.408002818456 0.272580640527 -3.702297645999 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.338518748024 -2.721918273456 -2.075179127629 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.219748145939 -5.013398877302 3.278804395616 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.060970883454 -0.231513965420 -0.827250361161 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 O18 Shell 18 SP 6 bf 50 - 53 -3.559670561965 -2.854704919554 -1.194738371196 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 -1.500823595371 1.540554857329 -2.296355292529 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 349.5571513799 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\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoTS.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) = 0.953541128160E-02 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.77D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16842 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.08536 -0.30692 -0.16303 0.07344 0.37937 2 1PX -0.02479 0.03352 -0.03788 -0.08472 0.03942 3 1PY -0.03188 0.05140 0.02830 0.11767 -0.01502 4 1PZ 0.02667 -0.07935 -0.05411 0.10502 0.00063 5 2 C 1S 0.09645 -0.29674 -0.24429 -0.34327 0.25803 6 1PX -0.03863 0.04826 -0.00090 -0.09983 0.08183 7 1PY 0.00442 -0.03580 0.00904 0.13127 0.13771 8 1PZ 0.01845 -0.03497 -0.02840 0.05446 -0.14811 9 3 C 1S 0.12209 -0.26232 -0.25374 -0.26364 -0.35634 10 1PX -0.03358 0.00490 -0.00988 -0.11113 0.06801 11 1PY 0.03009 -0.07158 -0.01763 0.11337 0.12602 12 1PZ -0.01256 0.01809 0.00649 0.07669 -0.13449 13 4 C 1S 0.13614 -0.25191 -0.18784 0.16751 -0.33899 14 1PX 0.00152 -0.06307 -0.05362 -0.03935 -0.04865 15 1PY 0.01138 -0.07123 -0.01114 0.16975 0.05831 16 1PZ -0.05515 0.04924 0.02275 0.03356 0.00313 17 5 C 1S 0.09751 -0.28305 -0.16291 0.39606 -0.11290 18 1PX 0.00429 -0.03996 -0.03122 0.01928 0.03167 19 1PY -0.03262 0.04338 0.03446 0.00727 0.12225 20 1PZ -0.03772 0.08730 0.03375 -0.06430 -0.04833 21 6 C 1S 0.07805 -0.28542 -0.14941 0.33853 0.18683 22 1PX -0.00907 0.00759 -0.01283 -0.05067 0.06065 23 1PY -0.04382 0.11363 0.05611 -0.06451 -0.01347 24 1PZ -0.00471 0.01953 -0.00360 0.05453 -0.11473 25 7 H 1S 0.02076 -0.09669 -0.05225 0.00661 0.17539 26 8 H 1S 0.04512 -0.06917 -0.06749 0.04978 -0.16007 27 9 H 1S 0.02571 -0.08307 -0.04975 0.15433 -0.04953 28 10 H 1S 0.01823 -0.08181 -0.04334 0.12600 0.07649 29 11 C 1S 0.04181 -0.10383 -0.14567 -0.28320 -0.36022 30 1PX -0.01340 0.01271 0.01486 -0.00356 0.05867 31 1PY 0.02799 -0.06515 -0.07022 -0.08495 -0.10818 32 1PZ -0.00763 0.01555 0.01749 0.04934 -0.00808 33 12 H 1S 0.01222 -0.03655 -0.05409 -0.13035 -0.11572 34 13 C 1S 0.02796 -0.12920 -0.14399 -0.36942 0.27114 35 1PX -0.01889 0.05784 0.04950 0.08637 -0.05890 36 1PY 0.00558 -0.02882 -0.01940 -0.01334 0.08019 37 1PZ 0.01251 -0.04589 -0.04693 -0.07870 0.02171 38 14 H 1S 0.00801 -0.04390 -0.04802 -0.13014 0.12838 39 15 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07420 40 16 H 1S 0.01455 -0.03217 -0.04942 -0.09146 -0.15502 41 17 S 1S 0.61124 0.09352 0.11890 -0.00068 -0.01374 42 1PX 0.10427 -0.14127 0.14544 -0.02205 -0.02978 43 1PY -0.13464 -0.27095 0.30285 -0.02924 -0.03421 44 1PZ -0.12864 -0.01760 -0.14972 0.05177 -0.03985 45 1D 0 -0.03978 -0.02148 0.01108 -0.00166 -0.00921 46 1D+1 -0.02008 0.00939 -0.03638 0.00886 -0.00191 47 1D-1 -0.01506 0.02115 -0.04635 0.00977 0.00683 48 1D+2 -0.05945 -0.04308 0.01946 -0.00414 -0.00795 49 1D-2 0.05841 0.00228 0.02861 -0.00222 0.00451 50 18 O 1S 0.47361 0.42965 -0.33883 0.05213 0.09469 51 1PX 0.07197 0.01594 -0.00633 -0.00253 -0.00487 52 1PY 0.25709 0.15233 -0.07584 0.01189 0.02037 53 1PZ 0.02067 0.02005 -0.03885 0.01027 -0.00906 54 19 O 1S 0.37410 -0.27259 0.59730 -0.10084 0.01965 55 1PX -0.09399 -0.01976 -0.13305 0.02325 0.05900 56 1PY -0.16052 0.01282 -0.12025 0.03723 0.02315 57 1PZ 0.11546 -0.08209 0.09270 0.00979 0.00277 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.33547 -0.18357 0.25070 0.03581 0.13536 2 1PX 0.05835 -0.05450 0.02309 0.03264 0.13169 3 1PY -0.12474 0.14171 0.12685 0.11892 -0.20568 4 1PZ -0.05988 0.06646 -0.16671 0.07630 -0.11318 5 2 C 1S 0.11451 -0.15042 -0.23553 -0.10147 0.18762 6 1PX 0.15813 0.17225 0.10657 0.04912 -0.04389 7 1PY -0.10561 -0.14109 0.17720 0.00784 0.17910 8 1PZ -0.11524 -0.08501 -0.21663 -0.03606 -0.06271 9 3 C 1S -0.14364 -0.12558 -0.21664 -0.03469 -0.20506 10 1PX -0.04407 0.13566 -0.14335 -0.08777 0.13446 11 1PY 0.15775 -0.24444 -0.14887 -0.02406 -0.07253 12 1PZ -0.02108 0.00192 0.22549 0.04793 -0.10414 13 4 C 1S 0.26471 -0.26042 0.27557 0.04578 -0.13659 14 1PX -0.06617 -0.04452 -0.12067 -0.06002 -0.12144 15 1PY 0.15825 0.10307 -0.05337 -0.10343 0.22553 16 1PZ 0.07080 0.06080 0.16302 -0.06820 0.08524 17 5 C 1S 0.29882 0.26216 -0.04300 -0.15158 0.21143 18 1PX -0.07648 0.01655 -0.08196 0.01041 -0.11091 19 1PY -0.13491 0.25075 -0.19087 -0.00721 -0.01519 20 1PZ 0.09300 -0.02096 0.09138 -0.08070 0.13658 21 6 C 1S -0.24215 0.32346 -0.10586 0.11444 -0.23691 22 1PX -0.09571 -0.09884 0.06967 0.05355 -0.02413 23 1PY -0.02692 0.08061 0.00927 0.05519 -0.13165 24 1PZ 0.19828 0.16179 -0.17870 -0.08838 0.07242 25 7 H 1S -0.14881 -0.07829 0.24037 0.01703 0.07499 26 8 H 1S 0.11424 -0.11202 0.24349 0.04731 -0.06644 27 9 H 1S 0.15837 0.17142 -0.00712 -0.11083 0.18937 28 10 H 1S -0.11858 0.19703 -0.04708 0.08138 -0.18725 29 11 C 1S -0.31327 0.32632 0.18665 -0.00425 0.24493 30 1PX 0.01842 0.05537 -0.03910 -0.02798 0.09300 31 1PY -0.03382 -0.06701 -0.13315 -0.01885 -0.20265 32 1PZ 0.00025 -0.01790 0.10703 0.02071 0.00346 33 12 H 1S -0.12191 0.20296 0.08705 -0.01002 0.20651 34 13 C 1S 0.37687 0.25399 0.17506 0.10573 -0.22436 35 1PX -0.01630 0.06090 0.11031 0.06739 -0.15779 36 1PY 0.00807 -0.06978 0.04450 -0.01536 0.12661 37 1PZ 0.01200 -0.02088 -0.14252 -0.05514 0.09112 38 14 H 1S 0.16672 0.11900 0.18436 0.08555 -0.14789 39 15 H 1S 0.16069 0.17273 0.08385 0.07090 -0.19839 40 16 H 1S -0.13800 0.15016 0.18451 0.01915 0.16158 41 17 S 1S 0.04863 -0.00909 -0.07782 0.48625 0.16520 42 1PX 0.00663 -0.04607 -0.00324 0.00173 -0.02103 43 1PY 0.02471 0.02005 -0.01869 0.05946 0.01558 44 1PZ 0.02892 -0.06764 0.04458 0.06962 -0.00786 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 0.00058 -0.00781 0.00486 0.00258 -0.00357 47 1D-1 -0.00380 -0.00578 0.00429 -0.00638 0.00474 48 1D+2 0.00293 -0.01170 -0.00243 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05659 0.04160 0.08313 -0.46898 -0.14914 51 1PX -0.00089 -0.01635 -0.00747 0.04843 0.00603 52 1PY 0.00395 0.00394 -0.03585 0.22337 0.09514 53 1PZ 0.00642 -0.01892 0.01490 0.05224 0.00176 54 19 O 1S -0.05031 0.05063 0.13588 -0.46264 -0.15595 55 1PX -0.06764 -0.08122 0.09719 -0.18370 -0.01985 56 1PY -0.04200 0.00063 0.08553 -0.16079 -0.08154 57 1PZ -0.00740 -0.02129 -0.03065 0.16085 0.04605 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S 0.01775 -0.08536 0.12942 -0.10505 -0.04553 2 1PX 0.14271 0.14202 -0.02161 -0.21243 -0.05809 3 1PY 0.10337 -0.26806 -0.00709 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0.00000 1.04500 38 14 H 1S 0.00000 0.00000 0.84340 39 15 H 1S 0.00000 0.00000 0.00000 0.83887 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83898 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 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 17 S 1S 1.88223 42 1PX 0.00000 0.81778 43 1PY 0.00000 0.00000 0.79137 44 1PZ 0.00000 0.00000 0.00000 0.86870 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06627 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 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+1 0.02982 47 1D-1 0.00000 0.09134 48 1D+2 0.00000 0.00000 0.12349 49 1D-2 0.00000 0.00000 0.00000 0.15904 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87499 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 1.59877 52 1PY 0.00000 1.44901 53 1PZ 0.00000 0.00000 1.68966 54 19 O 1S 0.00000 0.00000 0.00000 1.88943 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51476 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 1.55319 57 1PZ 0.00000 1.65347 Gross orbital populations: 1 1 1 C 1S 1.12765 2 1PX 0.80897 3 1PY 0.95529 4 1PZ 0.98536 5 2 C 1S 1.10024 6 1PX 0.97744 7 1PY 0.96961 8 1PZ 0.97455 9 3 C 1S 1.08381 10 1PX 0.94746 11 1PY 0.95043 12 1PZ 0.94875 13 4 C 1S 1.12058 14 1PX 1.08890 15 1PY 1.02304 16 1PZ 1.11325 17 5 C 1S 1.10802 18 1PX 0.94279 19 1PY 0.97488 20 1PZ 0.98000 21 6 C 1S 1.10374 22 1PX 1.13446 23 1PY 1.08362 24 1PZ 1.01795 25 7 H 1S 0.85682 26 8 H 1S 0.83223 27 9 H 1S 0.86339 28 10 H 1S 0.83328 29 11 C 1S 1.12164 30 1PX 1.09721 31 1PY 1.03471 32 1PZ 1.10443 33 12 H 1S 0.84105 34 13 C 1S 1.12366 35 1PX 1.02646 36 1PY 1.12475 37 1PZ 1.04500 38 14 H 1S 0.84340 39 15 H 1S 0.83887 40 16 H 1S 0.83898 41 17 S 1S 1.88223 42 1PX 0.81778 43 1PY 0.79137 44 1PZ 0.86870 45 1D 0 0.06627 46 1D+1 0.02982 47 1D-1 0.09134 48 1D+2 0.12349 49 1D-2 0.15904 50 18 O 1S 1.87499 51 1PX 1.59877 52 1PY 1.44901 53 1PZ 1.68966 54 19 O 1S 1.88943 55 1PX 1.51476 56 1PY 1.55319 57 1PZ 1.65347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877271 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021837 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.345770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339774 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 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 0.856821 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832232 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863389 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833276 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841048 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 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 H 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 C 4.319870 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838983 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830035 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612440 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610846 Mulliken charges: 1 1 C 0.122729 2 C -0.021837 3 C 0.069541 4 C -0.345770 5 C -0.005682 6 C -0.339774 7 H 0.143179 8 H 0.167768 9 H 0.136611 10 H 0.166724 11 C -0.357987 12 H 0.158952 13 C -0.319870 14 H 0.156597 15 H 0.161126 16 H 0.161017 17 S 1.169965 18 O -0.612440 19 O -0.610846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265908 2 C -0.021837 3 C 0.069541 4 C -0.178003 5 C 0.130929 6 C -0.173050 11 C -0.038019 13 C -0.002147 17 S 1.169965 18 O -0.612440 19 O -0.610846 APT charges: 1 1 C 0.317480 2 C -0.021289 3 C 0.124458 4 C -0.604761 5 C 0.316005 6 C -0.749238 7 H 0.142626 8 H 0.180127 9 H 0.156122 10 H 0.217131 11 C -0.441822 12 H 0.158397 13 C -0.384210 14 H 0.211958 15 H 0.162701 16 H 0.213618 17 S 1.197251 18 O -0.678064 19 O -0.518487 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460107 2 C -0.021289 3 C 0.124458 4 C -0.424634 5 C 0.472127 6 C -0.532106 11 C -0.069807 13 C -0.009551 17 S 1.197251 18 O -0.678064 19 O -0.518487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0776 Z= 1.4844 Tot= 1.9350 N-N= 3.495571513799D+02 E-N=-6.274480124260D+02 KE=-3.453933535073D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168421 -0.927418 2 O -1.107196 -1.027390 3 O -1.071310 -0.931021 4 O -1.014357 -1.021958 5 O -0.990059 -1.003303 6 O -0.899027 -0.909159 7 O -0.848101 -0.862476 8 O -0.772123 -0.773514 9 O -0.748548 -0.638214 10 O -0.716590 -0.719266 11 O -0.633578 -0.629358 12 O -0.607322 -0.580557 13 O -0.601203 -0.604276 14 O -0.586706 -0.497768 15 O -0.546540 -0.405665 16 O -0.539331 -0.464983 17 O -0.525070 -0.511742 18 O -0.518666 -0.434586 19 O -0.510343 -0.528882 20 O -0.490997 -0.485153 21 O -0.471882 -0.380361 22 O -0.454003 -0.435145 23 O -0.443484 -0.394745 24 O -0.433311 -0.382362 25 O -0.426187 -0.355220 26 O -0.402678 -0.386103 27 O -0.369118 -0.361203 28 O -0.350108 -0.281336 29 O -0.307684 -0.336505 30 V -0.030776 -0.282004 31 V -0.015045 -0.177746 32 V 0.022360 -0.140960 33 V 0.028401 -0.244868 34 V 0.044688 -0.247380 35 V 0.084179 -0.211994 36 V 0.101577 -0.068040 37 V 0.133939 -0.221180 38 V 0.138732 -0.224520 39 V 0.152071 -0.239710 40 V 0.166332 -0.180794 41 V 0.173044 -0.214227 42 V 0.188405 -0.249073 43 V 0.195934 -0.212926 44 V 0.208027 -0.210106 45 V 0.209864 -0.233978 46 V 0.211689 -0.217181 47 V 0.214688 -0.225435 48 V 0.219736 -0.241861 49 V 0.222777 -0.243517 50 V 0.227003 -0.244669 51 V 0.228413 -0.232247 52 V 0.238941 -0.253145 53 V 0.275043 -0.067959 54 V 0.285029 -0.126672 55 V 0.290430 -0.107162 56 V 0.297708 -0.108783 57 V 0.326595 -0.045355 Total kinetic energy from orbitals=-3.453933535073D+01 Exact polarizability: 93.862 11.217 130.078 -19.091 -6.219 92.193 Approx polarizability: 69.763 17.927 123.287 -17.793 -5.504 75.211 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 --- -482.7774 -2.1609 -1.0604 -0.0510 0.0647 0.2797 Low frequencies --- 1.8234 53.3784 97.6116 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9054380 14.0330363 46.6115755 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 -- -482.7774 53.3784 97.6116 Red. masses -- 9.3134 4.0852 6.4744 Frc consts -- 1.2789 0.0069 0.0363 IR Inten -- 36.8428 0.2386 1.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.19 0.25 0.02 0.00 0.06 0.02 -0.01 0.03 2 6 0.02 0.04 0.02 -0.07 -0.04 -0.02 0.06 0.00 0.00 3 6 0.01 0.02 0.00 0.01 0.01 0.07 0.11 -0.02 0.01 4 6 0.24 0.05 0.29 -0.05 -0.01 0.01 -0.02 -0.11 -0.07 5 6 -0.02 -0.07 0.05 -0.04 -0.01 0.03 -0.07 -0.11 -0.02 6 6 0.07 0.02 -0.07 0.02 -0.01 0.07 -0.05 -0.06 0.03 7 1 0.31 0.08 0.14 0.06 0.03 0.08 0.03 0.03 0.06 8 1 0.11 -0.02 0.13 -0.08 -0.02 -0.03 -0.04 -0.16 -0.13 9 1 -0.22 0.06 -0.16 -0.07 -0.02 0.01 -0.13 -0.16 -0.03 10 1 -0.28 0.01 -0.07 0.07 -0.01 0.10 -0.07 -0.07 0.07 11 6 -0.01 0.00 -0.02 0.15 0.08 0.21 0.32 0.06 0.14 12 1 -0.05 -0.01 -0.06 0.21 0.10 0.28 0.45 0.15 0.24 13 6 -0.02 -0.02 -0.01 -0.25 -0.14 -0.19 0.07 0.05 -0.02 14 1 0.03 0.00 0.03 -0.32 -0.17 -0.25 0.04 0.07 -0.01 15 1 -0.11 -0.06 -0.09 -0.35 -0.19 -0.28 0.10 0.06 -0.04 16 1 0.01 0.01 0.00 0.21 0.12 0.28 0.38 0.05 0.17 17 16 -0.07 -0.02 -0.13 0.02 0.01 -0.04 -0.03 0.06 -0.05 18 8 -0.04 -0.01 0.01 0.13 0.00 -0.14 -0.41 0.12 0.07 19 8 -0.36 -0.13 -0.14 0.00 0.09 0.02 0.10 -0.09 -0.08 4 5 6 A A A Frequencies -- 146.6861 181.2476 222.1844 Red. masses -- 6.8150 10.3147 5.5508 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2159 0.3190 14.9017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 2 6 0.01 -0.07 -0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 3 6 0.04 -0.04 0.01 0.02 0.10 0.08 0.06 -0.05 0.12 4 6 0.06 -0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 5 6 0.12 -0.01 -0.04 0.12 0.16 0.09 0.03 -0.02 0.09 6 6 0.08 -0.05 -0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 7 1 -0.12 -0.16 -0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 8 1 0.07 0.03 0.04 0.18 0.20 0.24 0.30 -0.02 0.34 9 1 0.18 0.04 -0.03 0.20 0.18 0.12 0.07 0.00 0.10 10 1 0.10 -0.04 -0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 11 6 0.14 0.02 0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 12 1 0.16 0.01 0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 13 6 0.20 0.00 0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 14 1 0.24 -0.01 0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 15 1 0.32 0.06 0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 16 1 0.21 0.07 0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 17 16 -0.14 0.01 0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 0.00 0.03 -0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 19 8 -0.25 0.14 0.13 0.14 -0.14 0.12 0.04 0.02 -0.16 7 8 9 A A A Frequencies -- 252.8425 296.5478 327.8764 Red. masses -- 4.6258 11.4276 3.0711 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.8914 40.6010 16.3009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 2 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 3 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 4 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 5 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 6 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 7 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 8 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 9 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 10 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 11 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 12 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 13 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 14 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 15 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 16 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 19 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 10 11 12 A A A Frequencies -- 334.9940 401.4721 427.4622 Red. masses -- 7.2747 2.5835 3.0196 Frc consts -- 0.4810 0.2453 0.3251 IR Inten -- 72.0724 0.0323 2.6797 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 2 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 3 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.16 0.04 0.16 4 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 5 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 6 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 7 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 8 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 9 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 10 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 11 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 12 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 13 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 14 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 15 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 16 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 19 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 13 14 15 A A A Frequencies -- 455.3068 490.9704 550.0999 Red. masses -- 2.7440 3.6167 3.3723 Frc consts -- 0.3351 0.5137 0.6013 IR Inten -- 7.1838 3.2446 3.2652 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 2 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 3 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 4 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 5 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 6 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 7 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 8 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 9 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 10 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 11 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 12 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 13 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 14 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 15 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 16 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 19 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 16 17 18 A A A Frequencies -- 596.8148 603.7198 720.9626 Red. masses -- 1.1846 1.4055 3.5494 Frc consts -- 0.2486 0.3018 1.0870 IR Inten -- 5.4537 5.3336 5.5919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.02 0.00 -0.07 -0.07 -0.03 0.02 2 6 0.00 -0.01 -0.01 0.05 0.06 0.07 0.24 0.09 0.20 3 6 -0.02 -0.02 -0.04 0.04 0.05 0.06 -0.22 -0.08 -0.20 4 6 0.06 0.02 0.04 -0.03 -0.05 0.03 0.02 -0.03 0.07 5 6 -0.04 0.02 -0.01 0.01 -0.05 -0.03 -0.02 -0.02 -0.07 6 6 0.02 0.02 0.02 0.04 -0.05 -0.02 0.04 0.05 0.02 7 1 -0.08 -0.02 -0.01 -0.13 -0.04 -0.13 -0.32 -0.15 -0.14 8 1 0.15 0.03 0.12 -0.08 -0.05 -0.02 0.27 0.03 0.31 9 1 -0.11 0.02 -0.05 -0.01 0.00 -0.07 -0.06 -0.02 -0.09 10 1 0.13 0.02 0.04 0.03 -0.05 0.02 0.10 0.05 0.05 11 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 0.01 12 1 0.43 0.19 0.42 -0.21 -0.07 -0.19 -0.03 0.02 -0.03 13 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.03 -0.03 14 1 0.24 0.09 0.20 0.37 0.21 0.38 -0.30 -0.16 -0.31 15 1 -0.20 -0.12 -0.20 -0.48 -0.21 -0.43 0.06 0.00 0.00 16 1 -0.39 -0.18 -0.36 0.12 0.09 0.13 0.30 0.17 0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.03 19 20 21 A A A Frequencies -- 779.3261 823.6054 840.7501 Red. masses -- 1.4027 5.1097 2.8440 Frc consts -- 0.5019 2.0421 1.1844 IR Inten -- 112.2791 0.7736 1.6206 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 2 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 3 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 4 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 5 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 6 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 7 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 8 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 9 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 10 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 12 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 13 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 14 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 15 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 16 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 22 23 24 A A A Frequencies -- 856.1443 916.8192 947.1699 Red. masses -- 2.6356 1.4187 1.5578 Frc consts -- 1.1382 0.7026 0.8234 IR Inten -- 6.6186 2.7833 7.8922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 2 6 -0.01 -0.03 0.04 -0.02 0.01 -0.02 0.00 0.04 0.00 3 6 0.03 0.04 -0.03 0.03 0.00 0.03 0.00 0.00 -0.01 4 6 0.03 0.00 -0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 5 6 -0.05 -0.02 -0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 6 6 -0.09 0.02 -0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 7 1 -0.06 -0.17 -0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 8 1 0.03 -0.06 -0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 9 1 0.38 -0.10 0.27 0.28 0.01 0.21 0.06 0.08 -0.06 10 1 0.68 0.04 0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 11 6 0.00 0.05 -0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 12 1 -0.05 -0.04 0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 13 6 -0.03 -0.01 0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 14 1 -0.09 0.11 0.08 0.09 -0.07 -0.01 0.35 -0.39 -0.17 15 1 0.02 0.01 -0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 16 1 -0.06 0.15 0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 17 16 0.05 0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.04 0.14 0.01 0.01 0.04 0.01 0.00 0.01 0.00 19 8 -0.10 -0.14 0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8854 980.5241 989.3802 Red. masses -- 1.5536 1.5751 1.5626 Frc consts -- 0.8259 0.8922 0.9012 IR Inten -- 4.4890 2.6669 47.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 2 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 3 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 4 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 5 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 6 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 7 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 8 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 9 1 -0.23 -0.15 -0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 10 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 11 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 12 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 13 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 14 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 15 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 16 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 19 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 28 29 30 A A A Frequencies -- 1028.5619 1039.6120 1138.6272 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0304 102.9439 7.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 2 6 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 3 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.04 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 7 1 0.04 0.01 0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 8 1 -0.06 -0.01 -0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 9 1 0.03 -0.01 0.02 0.02 0.00 0.01 0.11 0.05 -0.10 10 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 11 6 0.11 0.05 0.11 0.04 0.02 0.04 0.01 0.01 -0.02 12 1 -0.45 -0.20 -0.44 -0.15 -0.07 -0.15 0.00 -0.02 0.02 13 6 -0.04 -0.02 -0.04 0.11 0.06 0.11 0.00 0.00 0.00 14 1 0.14 0.08 0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 15 1 0.16 0.08 0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 16 1 -0.44 -0.22 -0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1817 1168.0662 1182.6594 Red. masses -- 1.4810 9.6128 1.0942 Frc consts -- 1.1463 7.7274 0.9017 IR Inten -- 31.9783 180.9005 7.8285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 2 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 3 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 4 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 5 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 6 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 7 1 0.20 -0.34 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 8 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 9 1 -0.14 -0.45 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 10 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 11 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 12 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 13 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 14 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 15 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 16 1 -0.11 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 17 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 19 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1243.9717 1305.8709 1328.8573 Red. masses -- 1.3947 1.3362 1.2509 Frc consts -- 1.2716 1.3425 1.3014 IR Inten -- 0.6715 15.7671 19.1432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 0.01 0.01 -0.04 2 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 0.02 -0.08 0.02 3 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 0.06 -0.03 -0.05 4 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 -0.02 -0.03 0.02 5 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.02 0.01 0.03 6 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 0.01 0.04 -0.01 7 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 -0.06 0.16 0.04 8 1 -0.30 0.56 0.27 -0.05 0.17 0.06 -0.08 0.11 0.08 9 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 -0.02 0.01 0.03 10 1 0.02 -0.02 -0.02 0.19 0.01 -0.39 -0.02 0.03 0.02 11 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 -0.03 0.02 12 1 0.01 0.08 -0.06 0.06 0.26 -0.19 0.10 0.41 -0.31 13 6 -0.01 -0.03 0.03 0.00 0.01 0.00 0.02 0.00 -0.02 14 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 -0.25 0.34 0.09 15 1 0.07 0.02 -0.08 0.19 0.07 -0.23 -0.32 -0.12 0.40 16 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 -0.25 0.32 0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5268 1371.1442 1433.9840 Red. masses -- 1.3760 2.4258 4.2653 Frc consts -- 1.4655 2.6870 5.1676 IR Inten -- 4.7945 26.3116 10.1643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 2 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 3 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 4 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 5 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 6 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 7 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 8 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 9 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 10 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 11 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 12 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 13 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 14 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 15 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 16 1 0.23 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2029 1600.3690 1761.1483 Red. masses -- 9.7041 8.6319 9.9170 Frc consts -- 12.7139 13.0256 18.1227 IR Inten -- 233.3640 50.8354 3.2490 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.02 0.01 2 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 3 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 4 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 5 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 6 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 7 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 8 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 9 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 10 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 11 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 12 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 13 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 14 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 15 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 16 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6233 2723.0427 2728.1399 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0445 4.7818 4.8015 IR Inten -- 3.6744 37.0172 40.8631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 8 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 9 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 10 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 12 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 13 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 14 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 15 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 16 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1118 2743.3580 2753.0327 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.2205 23.7726 127.2295 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 5 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 8 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.44 0.53 9 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.26 0.25 0.40 10 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.05 0.05 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 16 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 2771.0461 2779.5122 2788.2648 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3828 220.5437 122.7187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 8 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 9 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 10 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 12 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.43 -0.30 -0.30 13 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 14 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 15 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 16 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1393.063701638.153191927.17648 X 0.99026 -0.11580 -0.07726 Y 0.11429 0.99316 -0.02377 Z 0.07948 0.01471 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29552 1.10169 0.93647 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.3 (Joules/Mol) 82.37006 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.80 140.44 211.05 260.77 319.67 (Kelvin) 363.78 426.67 471.74 481.98 577.63 615.02 655.08 706.40 791.47 858.68 868.62 1037.30 1121.28 1184.98 1209.65 1231.80 1319.10 1362.76 1366.67 1410.75 1423.50 1479.87 1495.77 1638.23 1649.10 1680.58 1701.58 1789.80 1878.85 1911.93 1934.47 1972.77 2063.18 2145.51 2302.57 2533.90 2543.21 3917.85 3925.18 3936.65 3947.08 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115953D-43 -43.935718 -101.165729 Total V=0 0.276621D+17 16.441885 37.858840 Vib (Bot) 0.180426D-57 -57.743702 -132.959787 Vib (Bot) 1 0.387147D+01 0.587876 1.353635 Vib (Bot) 2 0.210345D+01 0.322933 0.743580 Vib (Bot) 3 0.138364D+01 0.141023 0.324719 Vib (Bot) 4 0.110768D+01 0.044414 0.102266 Vib (Bot) 5 0.889450D+00 -0.050878 -0.117152 Vib (Bot) 6 0.770866D+00 -0.113021 -0.260241 Vib (Bot) 7 0.642543D+00 -0.192098 -0.442322 Vib (Bot) 8 0.570610D+00 -0.243660 -0.561048 Vib (Bot) 9 0.556038D+00 -0.254895 -0.586918 Vib (Bot) 10 0.443478D+00 -0.353128 -0.813107 Vib (Bot) 11 0.408418D+00 -0.388895 -0.895464 Vib (Bot) 12 0.375014D+00 -0.425952 -0.980791 Vib (Bot) 13 0.337425D+00 -0.471823 -1.086413 Vib (Bot) 14 0.285253D+00 -0.544770 -1.254380 Vib (Bot) 15 0.251014D+00 -0.600302 -1.382247 Vib (Bot) 16 0.246386D+00 -0.608384 -1.400855 Vib (V=0) 0.430429D+03 2.633901 6.064782 Vib (V=0) 1 0.440363D+01 0.643810 1.482428 Vib (V=0) 2 0.266206D+01 0.425218 0.979101 Vib (V=0) 3 0.197121D+01 0.294733 0.678648 Vib (V=0) 4 0.171530D+01 0.234340 0.539587 Vib (V=0) 5 0.152035D+01 0.181945 0.418943 Vib (V=0) 6 0.141882D+01 0.151928 0.349827 Vib (V=0) 7 0.131416D+01 0.118649 0.273200 Vib (V=0) 8 0.125868D+01 0.099916 0.230064 Vib (V=0) 9 0.124778D+01 0.096139 0.221368 Vib (V=0) 10 0.116834D+01 0.067568 0.155580 Vib (V=0) 11 0.114560D+01 0.059035 0.135932 Vib (V=0) 12 0.112501D+01 0.051156 0.117791 Vib (V=0) 13 0.110320D+01 0.042656 0.098219 Vib (V=0) 14 0.107565D+01 0.031670 0.072922 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105741D+01 0.024243 0.055823 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750706D+06 5.875470 13.528769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011255 -0.000031792 0.000011763 2 6 -0.000004374 0.000032727 -0.000002102 3 6 0.000016633 0.000003114 0.000007176 4 6 -0.000020157 0.000011608 -0.000015418 5 6 -0.000001857 -0.000001505 0.000004897 6 6 -0.000010743 0.000001874 -0.000022386 7 1 0.000003723 -0.000005484 0.000005467 8 1 -0.000001644 -0.000003900 0.000004868 9 1 0.000000933 -0.000003591 0.000000672 10 1 -0.000000410 -0.000000521 0.000003852 11 6 -0.000002874 -0.000003734 0.000003853 12 1 -0.000001415 -0.000000427 0.000001056 13 6 -0.000002934 -0.000002769 0.000005692 14 1 0.000000660 0.000000072 -0.000000755 15 1 -0.000000214 0.000000053 0.000000198 16 1 0.000000417 0.000000631 -0.000000822 17 16 0.000014351 0.000016404 -0.000008955 18 8 0.000002390 0.000005020 0.000001937 19 8 -0.000003741 -0.000017779 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032727 RMS 0.000009637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029269 RMS 0.000005324 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04408 0.00193 0.00588 0.01024 0.01111 Eigenvalues --- 0.01431 0.01595 0.01768 0.01874 0.01937 Eigenvalues --- 0.02229 0.02348 0.02430 0.03207 0.03694 Eigenvalues --- 0.04348 0.04461 0.04853 0.05768 0.06614 Eigenvalues --- 0.07157 0.07411 0.08533 0.08585 0.09895 Eigenvalues --- 0.10366 0.10651 0.10708 0.10806 0.12786 Eigenvalues --- 0.14678 0.14960 0.16871 0.25908 0.26253 Eigenvalues --- 0.26784 0.26839 0.26949 0.27712 0.27920 Eigenvalues --- 0.28028 0.31730 0.34711 0.36034 0.38304 Eigenvalues --- 0.44492 0.50754 0.50777 0.58364 0.75676 Eigenvalues --- 0.76543 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D7 D8 1 -0.72664 -0.46044 0.16379 -0.14783 -0.13953 D1 R2 D34 R12 D24 1 0.13886 0.12935 0.12173 -0.12100 -0.12041 Angle between quadratic step and forces= 68.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014218 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81123 0.00003 0.00000 0.00010 0.00010 2.81132 R2 2.63217 -0.00002 0.00000 -0.00003 -0.00003 2.63214 R3 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R4 3.62434 0.00000 0.00000 -0.00009 -0.00009 3.62425 R5 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R6 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R7 2.79574 -0.00002 0.00000 -0.00006 -0.00006 2.79568 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.62150 0.00001 0.00000 0.00002 0.00002 2.62153 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R11 4.39550 0.00001 0.00000 0.00011 0.00011 4.39561 R12 2.66453 0.00000 0.00000 0.00000 0.00000 2.66454 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R20 2.78075 0.00002 0.00000 0.00004 0.00004 2.78079 A1 2.08651 0.00000 0.00000 -0.00004 -0.00004 2.08647 A2 2.04573 0.00001 0.00000 0.00006 0.00006 2.04579 A3 1.63232 0.00000 0.00000 0.00003 0.00003 1.63235 A4 2.11138 -0.00001 0.00000 -0.00004 -0.00004 2.11134 A5 1.67340 0.00000 0.00000 0.00000 0.00000 1.67340 A6 1.66837 0.00000 0.00000 0.00004 0.00004 1.66841 A7 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A8 2.10678 0.00000 0.00000 -0.00004 -0.00004 2.10675 A9 2.16628 0.00000 0.00000 0.00002 0.00002 2.16630 A10 2.01145 0.00000 0.00000 -0.00002 -0.00002 2.01144 A11 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A12 2.11884 0.00000 0.00000 0.00003 0.00003 2.11887 A13 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 A14 2.02895 0.00000 0.00000 0.00004 0.00004 2.02899 A15 1.54957 0.00001 0.00000 0.00004 0.00004 1.54961 A16 2.10220 0.00000 0.00000 -0.00007 -0.00007 2.10212 A17 1.67973 0.00000 0.00000 0.00005 0.00005 1.67978 A18 1.81447 0.00000 0.00000 0.00005 0.00005 1.81453 A19 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A20 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A21 2.08359 0.00000 0.00000 -0.00003 -0.00003 2.08356 A22 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A23 2.11113 0.00000 0.00000 0.00004 0.00004 2.11117 A24 2.10178 0.00000 0.00000 -0.00003 -0.00003 2.10176 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A30 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A31 1.80176 0.00000 0.00000 0.00000 0.00000 1.80176 A32 1.66887 -0.00001 0.00000 -0.00008 -0.00008 1.66879 A33 2.28099 0.00001 0.00000 0.00009 0.00009 2.28108 A34 2.09577 0.00000 0.00000 0.00006 0.00006 2.09583 D1 0.51198 0.00000 0.00000 -0.00003 -0.00003 0.51195 D2 -2.61763 0.00000 0.00000 0.00015 0.00015 -2.61748 D3 -2.92499 0.00000 0.00000 -0.00011 -0.00011 -2.92510 D4 0.22858 0.00000 0.00000 0.00007 0.00007 0.22865 D5 -1.21229 0.00000 0.00000 -0.00004 -0.00004 -1.21234 D6 1.94128 0.00000 0.00000 0.00013 0.00013 1.94142 D7 -0.53175 0.00000 0.00000 -0.00006 -0.00006 -0.53181 D8 2.77187 0.00000 0.00000 -0.00010 -0.00010 2.77177 D9 2.91657 0.00000 0.00000 0.00000 0.00000 2.91657 D10 -0.06299 0.00000 0.00000 -0.00003 -0.00003 -0.06303 D11 1.16883 0.00000 0.00000 -0.00004 -0.00004 1.16880 D12 -1.81073 0.00000 0.00000 -0.00007 -0.00007 -1.81080 D13 0.97773 -0.00001 0.00000 -0.00023 -0.00023 0.97750 D14 -1.12018 0.00000 0.00000 -0.00019 -0.00019 -1.12037 D15 3.03371 0.00000 0.00000 -0.00016 -0.00016 3.03355 D16 -0.01308 0.00000 0.00000 0.00014 0.00014 -0.01294 D17 -3.13882 0.00000 0.00000 0.00034 0.00034 -3.13848 D18 3.11606 0.00000 0.00000 -0.00004 -0.00004 3.11602 D19 -0.00967 0.00000 0.00000 0.00015 0.00015 -0.00952 D20 -0.02139 0.00000 0.00000 -0.00014 -0.00014 -0.02153 D21 3.12227 0.00000 0.00000 -0.00009 -0.00009 3.12218 D22 3.13331 0.00000 0.00000 0.00005 0.00005 3.13336 D23 -0.00622 0.00000 0.00000 0.00010 0.00010 -0.00612 D24 -0.47609 0.00000 0.00000 -0.00016 -0.00016 -0.47625 D25 3.04036 0.00001 0.00000 -0.00001 -0.00001 3.04035 D26 1.20798 0.00000 0.00000 -0.00009 -0.00009 1.20789 D27 2.64998 0.00000 0.00000 -0.00035 -0.00035 2.64963 D28 -0.11675 0.00000 0.00000 -0.00020 -0.00020 -0.11695 D29 -1.94913 0.00000 0.00000 -0.00028 -0.00028 -1.94941 D30 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 D31 -3.13871 0.00000 0.00000 -0.00004 -0.00004 -3.13875 D32 -3.13224 0.00000 0.00000 0.00016 0.00016 -3.13208 D33 0.01968 0.00000 0.00000 0.00017 0.00017 0.01985 D34 0.49149 0.00000 0.00000 0.00007 0.00007 0.49156 D35 -2.77951 0.00000 0.00000 0.00007 0.00007 -2.77944 D36 -3.04088 0.00000 0.00000 -0.00007 -0.00007 -3.04095 D37 -0.02870 0.00000 0.00000 -0.00007 -0.00007 -0.02877 D38 -1.11697 0.00000 0.00000 0.00000 0.00000 -1.11697 D39 1.89521 0.00000 0.00000 0.00000 0.00000 1.89522 D40 1.14912 0.00000 0.00000 -0.00008 -0.00008 1.14904 D41 -1.19168 -0.00001 0.00000 -0.00015 -0.00015 -1.19183 D42 -3.04522 0.00000 0.00000 -0.00009 -0.00009 -3.04531 D43 0.89717 0.00000 0.00000 -0.00016 -0.00016 0.89701 D44 -0.88910 0.00000 0.00000 -0.00014 -0.00014 -0.88923 D45 3.05329 -0.00001 0.00000 -0.00020 -0.00020 3.05309 D46 0.02227 0.00000 0.00000 0.00006 0.00006 0.02233 D47 3.00274 0.00000 0.00000 0.00010 0.00010 3.00284 D48 -2.99137 0.00000 0.00000 0.00006 0.00006 -2.99131 D49 -0.01090 0.00000 0.00000 0.00010 0.00010 -0.01080 D50 0.12404 0.00000 0.00000 0.00020 0.00020 0.12424 D51 -1.84518 0.00000 0.00000 0.00023 0.00023 -1.84495 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.031786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9179 -DE/DX = 0.0 ! ! R5 R(2,3) 1.487 -DE/DX = 0.0 ! ! R6 R(2,13) 1.34 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4794 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3872 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R11 R(4,17) 2.326 -DE/DX = 0.0 ! ! R12 R(5,6) 1.41 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5482 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2118 -DE/DX = 0.0 ! ! A3 A(2,1,19) 93.5253 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.9734 -DE/DX = 0.0 ! ! A5 A(6,1,19) 95.8786 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5905 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1678 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.7097 -DE/DX = 0.0 ! ! A9 A(3,2,13) 124.1186 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2478 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3452 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.4006 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.6334 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.2504 -DE/DX = 0.0 ! ! A15 A(3,4,17) 88.7839 -DE/DX = 0.0 ! ! A16 A(5,4,8) 120.4469 -DE/DX = 0.0 ! ! A17 A(5,4,17) 96.2415 -DE/DX = 0.0 ! ! A18 A(8,4,17) 103.9617 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.7076 -DE/DX = 0.0 ! ! A20 A(4,5,9) 120.4993 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.3809 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.9564 -DE/DX = 0.0 ! ! A23 A(1,6,10) 120.9588 -DE/DX = 0.0 ! ! A24 A(5,6,10) 120.4234 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.6918 -DE/DX = 0.0 ! ! A26 A(3,11,16) 123.2967 -DE/DX = 0.0 ! ! A27 A(12,11,16) 113.0092 -DE/DX = 0.0 ! ! A28 A(2,13,14) 123.5075 -DE/DX = 0.0 ! ! A29 A(2,13,15) 123.4153 -DE/DX = 0.0 ! ! A30 A(14,13,15) 113.0771 -DE/DX = 0.0 ! ! A31 A(4,17,18) 103.2332 -DE/DX = 0.0 ! ! A32 A(4,17,19) 95.619 -DE/DX = 0.0 ! ! A33 A(18,17,19) 130.6911 -DE/DX = 0.0 ! ! A34 A(1,19,17) 120.0786 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3345 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -149.9789 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.5897 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 13.0969 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -69.4593 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 111.2273 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -30.4671 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 158.8164 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 167.1072 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -3.6093 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 66.9692 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -103.7474 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 56.0199 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -64.1818 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 173.8187 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.7496 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -179.8409 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) 178.5374 -DE/DX = 0.0 ! ! D19 D(13,2,3,11) -0.554 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -1.2254 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) 178.8928 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 179.5252 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -0.3565 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -27.2778 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 174.1999 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 69.2123 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) 151.8329 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) -6.6894 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) -111.677 -DE/DX = 0.0 ! ! D30 D(2,3,11,12) -0.4269 -DE/DX = 0.0 ! ! D31 D(2,3,11,16) -179.8351 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) -179.464 -DE/DX = 0.0 ! ! D33 D(4,3,11,16) 1.1278 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 28.1601 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -159.2544 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) -174.2298 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) -1.6443 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) -63.9978 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) 108.5878 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) 65.8398 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) -68.2779 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) -174.4781 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) 51.4042 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) -50.9414 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) 174.9409 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 1.2758 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 172.0442 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -171.3931 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) -0.6247 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) 7.1068 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 11:53:03 2017.