Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13056. 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 22-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Chel etropic\ts2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity gfprint integral =grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.82568 -0.70822 -0.0002 C 0.82546 0.70856 -0.0002 C 2.06556 1.38615 -0.00007 C 3.27567 0.69953 0.00003 C 3.27564 -0.69962 0.00002 C 2.06542 -1.38612 -0.00009 C -0.35507 -1.56362 -0.0003 C -0.35504 1.56372 -0.0003 H 2.06893 2.47658 -0.00005 H 4.21632 1.24721 0.00011 H 4.21622 -1.24736 0.00009 H 2.06873 -2.47651 -0.0001 H -0.59121 -2.0918 -0.9109 H -0.59245 2.09155 -0.91086 H -0.59232 2.09194 0.91006 H -0.59109 -2.09215 0.91014 S -2.17586 -0.00006 0.00016 O -2.82021 -0.00005 1.26752 O -2.82096 -0.00004 -1.26682 Add virtual bond connecting atoms S17 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4168 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.413 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.458 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4131 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4577 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3913 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3991 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3914 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0789 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0789 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.4 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0789 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0789 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.4002 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4218 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4218 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6793 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.9127 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.408 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6433 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.929 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4277 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7768 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8295 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3937 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5693 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2195 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2112 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5658 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2123 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2219 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7656 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8437 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3908 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6799 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 117.679 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 103.4246 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 115.1229 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 98.8034 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 98.8022 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.7276 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 117.7271 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 103.423 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 115.0989 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 98.7413 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 98.7411 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 81.3106 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 110.1214 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 110.1251 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 110.1195 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 110.1228 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 126.0666 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9985 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0005 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9996 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0009 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.6165 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -107.6435 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0144 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.3845 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 72.3555 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9846 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9996 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9992 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.5592 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 107.5905 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0159 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.4412 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -72.4091 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9837 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0008 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9989 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0003 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9997 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0009 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9991 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.016 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -108.3207 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 108.3559 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.3323 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 130.331 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) -12.9923 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 121.3628 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) 13.0262 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) -130.2972 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0164 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 108.3223 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -108.3589 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.3597 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -130.3016 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) 13.0171 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -121.3918 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) -13.0531 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) 130.2657 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 0.825682 -0.708218 -0.000203 2 6 0 0.825457 0.708557 -0.000196 3 6 0 2.065557 1.386153 -0.000065 4 6 0 3.275672 0.699527 0.000031 5 6 0 3.275635 -0.699622 0.000015 6 6 0 2.065425 -1.386119 -0.000091 7 6 0 -0.355067 -1.563624 -0.000297 8 6 0 -0.355036 1.563718 -0.000304 9 1 0 2.068927 2.476575 -0.000053 10 1 0 4.216322 1.247211 0.000113 11 1 0 4.216215 -1.247357 0.000085 12 1 0 2.068727 -2.476507 -0.000096 13 1 0 -0.591214 -2.091796 -0.910903 14 1 0 -0.592450 2.091551 -0.910856 15 1 0 -0.592324 2.091941 0.910057 16 1 0 -0.591087 -2.092147 0.910140 17 16 0 -2.175857 -0.000062 0.000161 18 8 0 -2.820210 -0.000045 1.267521 19 8 0 -2.820961 -0.000043 -1.266820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416775 0.000000 3 C 2.433861 1.413147 0.000000 4 C 2.825632 2.450232 1.391342 0.000000 5 C 2.449968 2.826011 2.411378 1.399149 0.000000 6 C 1.412980 2.434171 2.772272 2.411352 1.391361 7 C 1.458042 2.560555 3.815836 4.278331 3.732090 8 C 2.560427 1.457691 2.427097 3.732140 4.278374 9 H 3.418854 2.161505 1.090427 2.148053 3.397701 10 H 3.914095 3.433382 2.155248 1.088476 2.162187 11 H 3.433130 3.914440 3.400104 2.162170 1.088441 12 H 2.161483 3.419116 3.862661 3.397633 2.148010 13 H 2.179738 3.267770 4.470368 4.855316 4.209565 14 H 3.267888 2.180008 2.896917 4.210679 4.856173 15 H 3.268058 2.180003 2.896686 4.210506 4.856141 16 H 2.179729 3.267912 4.470436 4.855262 4.209393 17 S 3.083946 3.083833 4.462195 5.496234 5.496194 18 O 3.924431 3.924298 5.234409 6.265438 6.265405 19 O 3.924772 3.924642 5.234908 6.266039 6.266001 6 7 8 9 10 6 C 0.000000 7 C 2.426992 0.000000 8 C 3.815779 3.127342 0.000000 9 H 3.862696 4.711577 2.590155 0.000000 10 H 3.400115 5.366413 4.582302 2.474397 0.000000 11 H 2.155262 4.582210 5.366421 4.298664 2.494568 12 H 1.090393 2.590006 4.711480 4.953082 4.298632 13 H 2.895736 1.078858 3.774620 5.364328 5.923793 14 H 4.470792 3.774357 1.078924 2.839143 4.966595 15 H 4.470895 3.774678 1.078926 2.838750 4.966351 16 H 2.895523 1.078859 3.774914 5.364452 5.923736 17 S 4.462021 2.400001 2.400166 4.914461 6.512729 18 O 5.234259 3.182620 3.182737 5.625305 7.257737 19 O 5.234747 3.182687 3.182797 5.625775 7.258382 11 12 13 14 15 11 H 0.000000 12 H 2.474372 0.000000 13 H 4.965315 2.837756 0.000000 14 H 5.924642 5.364560 4.183347 0.000000 15 H 5.924610 5.364726 4.562845 1.820913 0.000000 16 H 4.965080 2.837406 1.821043 4.562823 4.184088 17 S 6.512628 4.914191 2.777856 2.777044 2.777042 18 O 7.257648 5.625071 3.753582 3.752734 3.076957 19 O 7.258284 5.625523 3.077967 3.076969 3.752601 16 17 18 19 16 H 0.000000 17 S 2.777837 0.000000 18 O 3.077922 1.421757 0.000000 19 O 3.753451 1.421759 2.534341 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 0.825682 -0.708218 -0.000203 2 6 0 0.825457 0.708557 -0.000196 3 6 0 2.065557 1.386153 -0.000065 4 6 0 3.275672 0.699527 0.000031 5 6 0 3.275635 -0.699622 0.000015 6 6 0 2.065425 -1.386119 -0.000091 7 6 0 -0.355067 -1.563624 -0.000297 8 6 0 -0.355036 1.563718 -0.000304 9 1 0 2.068927 2.476575 -0.000053 10 1 0 4.216322 1.247211 0.000113 11 1 0 4.216215 -1.247357 0.000085 12 1 0 2.068727 -2.476507 -0.000096 13 1 0 -0.591214 -2.091796 -0.910903 14 1 0 -0.592450 2.091551 -0.910856 15 1 0 -0.592324 2.091941 0.910057 16 1 0 -0.591087 -2.092147 0.910140 17 16 0 -2.175857 -0.000062 0.000161 18 8 0 -2.820210 -0.000045 1.267521 19 8 0 -2.820961 -0.000043 -1.266820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3350565 0.5709595 0.5093757 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.560313104407 -1.338338269925 -0.000383850621 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 1.559888014220 1.338978472010 -0.000370622538 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 3.903337438574 2.619449254800 -0.000123068414 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 6.190123330283 1.321914075211 0.000058345294 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 6.190053313444 -1.322094353887 0.000028109676 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 3.903087802585 -2.619385591058 -0.000172201294 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.670979196558 -2.954821260517 -0.000561484877 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 C8 Shell 8 SP 6 bf 29 - 32 -0.670920398300 2.954998643351 -0.000574712960 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 H9 Shell 9 S 6 bf 33 - 33 3.909705891216 4.680048203840 -0.000100391701 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 34 - 34 7.967694255140 2.356886777380 0.000213302837 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 H11 Shell 11 S 6 bf 35 - 35 7.967491881551 -2.357163562472 0.000160390506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.909327602704 -4.679920289872 -0.000181649925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.117232390267 -3.952921675209 -1.721357439840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.119567801830 3.952458473705 -1.721268622711 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 -1.119329696310 3.953195466888 1.719758259100 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 -1.116992395072 -3.953584969091 1.719915106369 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 -4.111773533688 -0.000117162536 0.000304009692 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 -5.329424236590 -0.000084992533 2.395267321466 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 -5.330843420916 -0.000081213029 -2.393943095878 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 329.4046114356 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) = 0.434182398818E-01 A.U. after 23 cycles NFock= 22 Conv=0.81D-08 -V/T= 1.0013 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=3.49D-01 Max=7.55D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.32D-02 Max=1.17D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.94D-02 Max=2.31D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.48D-03 Max=4.62D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=9.92D-04 Max=1.16D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.39D-04 Max=2.54D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.49D-05 Max=6.79D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=1.59D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 48 RMS=3.59D-06 Max=3.71D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=7.16D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.16D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=2.11D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.19D-09 Max=6.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 126.72 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 -- -1.19606 -1.10820 -1.10329 -0.99729 -0.98877 Alpha occ. eigenvalues -- -0.88764 -0.85242 -0.77995 -0.74359 -0.73120 Alpha occ. eigenvalues -- -0.63010 -0.58326 -0.58205 -0.57839 -0.55802 Alpha occ. eigenvalues -- -0.55403 -0.54563 -0.54024 -0.52436 -0.52269 Alpha occ. eigenvalues -- -0.46978 -0.45970 -0.45841 -0.45339 -0.45028 Alpha occ. eigenvalues -- -0.39032 -0.35842 -0.34790 -0.31813 Alpha virt. eigenvalues -- -0.07727 0.00481 0.00514 0.00570 0.05342 Alpha virt. eigenvalues -- 0.08912 0.09643 0.13631 0.15036 0.16266 Alpha virt. eigenvalues -- 0.17580 0.17777 0.17816 0.18441 0.20219 Alpha virt. eigenvalues -- 0.20480 0.20635 0.21087 0.21817 0.21908 Alpha virt. eigenvalues -- 0.22106 0.22261 0.22826 0.26177 0.26578 Alpha virt. eigenvalues -- 0.26813 0.28464 0.30968 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19606 -1.10820 -1.10329 -0.99729 -0.98877 1 1 C 1S 0.01576 -0.00010 0.38998 -0.33353 -0.29520 2 1PX -0.01195 -0.00002 0.09689 0.13856 -0.02912 3 1PY 0.00212 -0.00002 0.06132 -0.03382 0.21483 4 1PZ 0.00000 -0.00356 0.00001 0.00001 0.00000 5 2 C 1S 0.01577 -0.00010 0.38989 -0.33477 0.29404 6 1PX -0.01196 -0.00002 0.09686 0.13848 0.02957 7 1PY -0.00211 0.00002 -0.06138 0.03296 0.21483 8 1PZ 0.00000 -0.00356 0.00001 0.00001 0.00000 9 3 C 1S 0.00125 -0.00008 0.36052 0.07171 0.38709 10 1PX -0.00303 0.00001 -0.01311 0.20022 -0.05874 11 1PY -0.00060 0.00003 -0.13168 -0.03788 0.00156 12 1PZ 0.00000 -0.00069 0.00000 0.00002 -0.00001 13 4 C 1S -0.00101 -0.00008 0.34293 0.38385 0.15646 14 1PX -0.00024 0.00003 -0.11815 0.00044 -0.07914 15 1PY 0.00000 0.00001 -0.06469 -0.08747 0.11326 16 1PZ 0.00000 -0.00013 -0.00001 0.00000 -0.00001 17 5 C 1S -0.00101 -0.00008 0.34297 0.38440 -0.15479 18 1PX -0.00024 0.00003 -0.11817 0.00016 0.07917 19 1PY 0.00000 -0.00001 0.06467 0.08708 0.11364 20 1PZ 0.00000 -0.00013 -0.00001 0.00000 0.00001 21 6 C 1S 0.00125 -0.00008 0.36063 0.07311 -0.38683 22 1PX -0.00302 0.00001 -0.01312 0.19997 0.05959 23 1PY 0.00060 -0.00003 0.13170 0.03786 0.00174 24 1PZ 0.00000 -0.00069 0.00000 0.00002 0.00001 25 7 C 1S 0.03779 -0.00004 0.13225 -0.30692 -0.29999 26 1PX -0.02252 -0.00002 0.07350 -0.07189 -0.09637 27 1PY 0.01776 -0.00001 0.04636 -0.06606 -0.00724 28 1PZ 0.00001 -0.01295 0.00000 0.00000 -0.00001 29 8 C 1S 0.03781 -0.00003 0.13224 -0.30823 0.29886 30 1PX -0.02252 -0.00002 0.07350 -0.07225 0.09608 31 1PY -0.01776 0.00001 -0.04640 0.06616 -0.00708 32 1PZ 0.00001 -0.01295 0.00000 0.00000 0.00001 33 9 H 1S 0.00069 -0.00002 0.10736 0.01212 0.17881 34 10 H 1S -0.00044 -0.00002 0.09781 0.15346 0.06636 35 11 H 1S -0.00044 -0.00002 0.09783 0.15369 -0.06569 36 12 H 1S 0.00069 -0.00002 0.10741 0.01277 -0.17879 37 13 H 1S 0.01821 0.00744 0.04720 -0.12128 -0.12930 38 14 H 1S 0.01825 0.00745 0.04715 -0.12180 0.12878 39 15 H 1S 0.01825 -0.00747 0.04714 -0.12180 0.12879 40 16 H 1S 0.01822 -0.00747 0.04719 -0.12128 -0.12931 41 17 S 1S 0.62463 0.00000 0.00549 -0.04346 -0.00009 42 1PX -0.21674 -0.00015 0.03277 -0.09236 -0.00016 43 1PY 0.00001 0.00000 0.00000 -0.00010 0.04168 44 1PZ 0.00007 -0.47157 -0.00012 0.00003 0.00000 45 1D 0 0.09071 -0.00005 -0.00408 0.01237 0.00002 46 1D+1 0.00004 0.09781 0.00002 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.02113 0.00003 0.00011 0.00079 0.00000 49 1D-2 0.00000 0.00000 0.00000 -0.00001 0.00447 50 18 O 1S 0.44752 -0.58782 -0.01753 0.05515 0.00009 51 1PX 0.09812 -0.11280 0.00269 -0.01439 -0.00003 52 1PY 0.00000 0.00000 0.00000 -0.00003 0.01033 53 1PZ -0.25273 0.15960 0.00697 -0.01295 -0.00002 54 19 O 1S 0.44752 0.58783 -0.01725 0.05513 0.00009 55 1PX 0.09827 0.11289 0.00273 -0.01438 -0.00003 56 1PY 0.00000 0.00000 0.00000 -0.00003 0.01033 57 1PZ 0.25267 0.15954 -0.00689 0.01296 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.88764 -0.85242 -0.77995 -0.74359 -0.73120 1 1 C 1S -0.10127 -0.15089 -0.21319 -0.02077 -0.21766 2 1PX 0.15503 -0.22579 0.10186 0.06879 -0.13238 3 1PY 0.07820 -0.11215 -0.31365 0.04605 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0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.10363 32 1PZ 0.00000 1.15850 33 9 H 1S 0.00000 0.00000 0.84834 34 10 H 1S 0.00000 0.00000 0.00000 0.85223 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85224 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 12 H 1S 0.84832 37 13 H 1S 0.00000 0.83253 38 14 H 1S 0.00000 0.00000 0.83252 39 15 H 1S 0.00000 0.00000 0.00000 0.83252 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83254 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 1.57608 42 1PX 0.00000 0.81152 43 1PY 0.00000 0.00000 0.78637 44 1PZ 0.00000 0.00000 0.00000 0.70206 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.19420 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 0.11253 47 1D-1 0.00000 0.08567 48 1D+2 0.00000 0.00000 0.00847 49 1D-2 0.00000 0.00000 0.00000 0.03344 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87323 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 1.71007 52 1PY 0.00000 1.72588 53 1PZ 0.00000 0.00000 1.40359 54 19 O 1S 0.00000 0.00000 0.00000 1.87323 55 1PX 0.00000 0.00000 0.00000 0.00000 1.70990 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 1.72588 57 1PZ 0.00000 1.40375 Gross orbital populations: 1 1 1 C 1S 1.08295 2 1PX 0.94876 3 1PY 0.94559 4 1PZ 0.99616 5 2 C 1S 1.08289 6 1PX 0.94875 7 1PY 0.94561 8 1PZ 0.99626 9 3 C 1S 1.10851 10 1PX 0.96886 11 1PY 1.07098 12 1PZ 1.01832 13 4 C 1S 1.10435 14 1PX 1.03939 15 1PY 0.99820 16 1PZ 1.00159 17 5 C 1S 1.10435 18 1PX 1.03937 19 1PY 0.99819 20 1PZ 1.00150 21 6 C 1S 1.10848 22 1PX 0.96891 23 1PY 1.07099 24 1PZ 1.01844 25 7 C 1S 1.14878 26 1PX 1.07198 27 1PY 1.10360 28 1PZ 1.15847 29 8 C 1S 1.14866 30 1PX 1.07187 31 1PY 1.10363 32 1PZ 1.15850 33 9 H 1S 0.84834 34 10 H 1S 0.85223 35 11 H 1S 0.85224 36 12 H 1S 0.84832 37 13 H 1S 0.83253 38 14 H 1S 0.83252 39 15 H 1S 0.83252 40 16 H 1S 0.83254 41 17 S 1S 1.57608 42 1PX 0.81152 43 1PY 0.78637 44 1PZ 0.70206 45 1D 0 0.19420 46 1D+1 0.11253 47 1D-1 0.08567 48 1D+2 0.00847 49 1D-2 0.03344 50 18 O 1S 1.87323 51 1PX 1.71007 52 1PY 1.72588 53 1PZ 1.40359 54 19 O 1S 1.87323 55 1PX 1.70990 56 1PY 1.72588 57 1PZ 1.40375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973464 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166671 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143536 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166808 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 4.482832 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482662 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848344 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852228 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852244 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848324 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832531 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832516 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832521 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832536 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.310328 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.712759 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.712762 Mulliken charges: 1 1 C 0.026536 2 C 0.026485 3 C -0.166671 4 C -0.143536 5 C -0.143418 6 C -0.166808 7 C -0.482832 8 C -0.482662 9 H 0.151656 10 H 0.147772 11 H 0.147756 12 H 0.151676 13 H 0.167469 14 H 0.167484 15 H 0.167479 16 H 0.167464 17 S 1.689672 18 O -0.712759 19 O -0.712762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026536 2 C 0.026485 3 C -0.015016 4 C 0.004236 5 C 0.004337 6 C -0.015132 7 C -0.147899 8 C -0.147699 17 S 1.689672 18 O -0.712759 19 O -0.712762 APT charges: 1 1 C -0.093247 2 C -0.093193 3 C -0.148852 4 C -0.199954 5 C -0.199776 6 C -0.149031 7 C -0.285892 8 C -0.285661 9 H 0.181226 10 H 0.191537 11 H 0.191532 12 H 0.181235 13 H 0.130497 14 H 0.130482 15 H 0.130535 16 H 0.130546 17 S 2.540129 18 O -1.175977 19 O -1.176075 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.093247 2 C -0.093193 3 C 0.032374 4 C -0.008417 5 C -0.008244 6 C 0.032204 7 C -0.024849 8 C -0.024643 17 S 2.540129 18 O -1.175977 19 O -1.176075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0428 Y= 0.0005 Z= -0.0008 Tot= 3.0428 N-N= 3.294046114356D+02 E-N=-5.871655482828D+02 KE=-3.412979016145D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196057 -0.902127 2 O -1.108200 -0.858090 3 O -1.103288 -1.109321 4 O -0.997291 -1.004644 5 O -0.988775 -1.003759 6 O -0.887639 -0.902318 7 O -0.852424 -0.855342 8 O -0.779946 -0.775946 9 O -0.743595 -0.605218 10 O -0.731202 -0.731693 11 O -0.630100 -0.624141 12 O -0.583261 -0.578027 13 O -0.582053 -0.491475 14 O -0.578389 -0.553652 15 O -0.558024 -0.411716 16 O -0.554028 -0.395213 17 O -0.545629 -0.565401 18 O -0.540242 -0.393238 19 O -0.524357 -0.500280 20 O -0.522691 -0.511426 21 O -0.469777 -0.467116 22 O -0.459704 -0.443635 23 O -0.458408 -0.264801 24 O -0.453394 -0.264302 25 O -0.450278 -0.441641 26 O -0.390320 -0.299571 27 O -0.358417 -0.393623 28 O -0.347899 -0.392037 29 O -0.318135 -0.325144 30 V -0.077269 -0.268293 31 V 0.004813 -0.286551 32 V 0.005139 -0.283720 33 V 0.005703 -0.140421 34 V 0.053415 -0.082715 35 V 0.089116 -0.242195 36 V 0.096426 -0.045745 37 V 0.136309 -0.200102 38 V 0.150363 -0.197934 39 V 0.162658 -0.237812 40 V 0.175801 -0.172453 41 V 0.177774 -0.210150 42 V 0.178156 -0.183053 43 V 0.184414 -0.198558 44 V 0.202186 -0.245323 45 V 0.204804 -0.247387 46 V 0.206354 -0.244161 47 V 0.210873 -0.247662 48 V 0.218173 -0.268586 49 V 0.219080 -0.251542 50 V 0.221059 -0.230685 51 V 0.222610 -0.221435 52 V 0.228263 -0.205490 53 V 0.261772 -0.117985 54 V 0.265779 -0.101038 55 V 0.268130 -0.101881 56 V 0.284643 -0.055203 57 V 0.309684 -0.020496 Total kinetic energy from orbitals=-3.412979016145D+01 Exact polarizability: 187.039 0.042 142.127 -0.004 0.000 51.002 Approx polarizability: 128.932 0.017 129.266 0.001 0.000 44.564 Calling FoFJK, ICntrl= 100127 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 -0.000121212 -0.000083268 -0.000001494 2 6 0.000253716 0.000007224 -0.000001533 3 6 -0.000082377 0.000049432 0.000002160 4 6 -0.000017519 -0.000161722 -0.000000199 5 6 -0.000023691 0.000170977 0.000000155 6 6 0.000052959 -0.000026008 0.000002722 7 6 -0.052319756 0.045034104 0.000012061 8 6 -0.052598506 -0.044918230 0.000012614 9 1 0.000028480 -0.000052946 0.000000017 10 1 -0.000005487 0.000006018 -0.000000030 11 1 0.000008277 -0.000013922 -0.000000172 12 1 0.000019879 0.000036797 -0.000000093 13 1 -0.000014896 -0.000010116 0.000013926 14 1 0.000071566 0.000006579 0.000024265 15 1 0.000075303 0.000010324 -0.000025541 16 1 -0.000010916 -0.000014665 -0.000014893 17 16 0.104859092 -0.000039281 -0.000024916 18 8 -0.000089308 -0.000000625 0.000105249 19 8 -0.000085602 -0.000000669 -0.000104299 ------------------------------------------------------------------- Cartesian Forces: Max 0.104859092 RMS 0.018985369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065551245 RMS 0.009066511 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 --- -0.03705 -0.00426 -0.00371 0.00417 0.00935 Eigenvalues --- 0.01065 0.01145 0.01240 0.01747 0.02196 Eigenvalues --- 0.02217 0.02644 0.02704 0.02792 0.02950 Eigenvalues --- 0.03351 0.03410 0.03575 0.04216 0.04491 Eigenvalues --- 0.05036 0.05138 0.05173 0.06167 0.08702 Eigenvalues --- 0.10905 0.10971 0.11281 0.11283 0.13156 Eigenvalues --- 0.15043 0.15306 0.16501 0.23057 0.25708 Eigenvalues --- 0.25775 0.26206 0.26510 0.27090 0.27171 Eigenvalues --- 0.27768 0.28125 0.39362 0.40260 0.47377 Eigenvalues --- 0.50060 0.51344 0.52584 0.53406 0.54377 Eigenvalues --- 0.68228 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A29 A30 1 0.64730 0.64680 -0.18458 -0.09639 -0.09634 A23 A24 D22 D19 D12 1 -0.09627 -0.09622 0.07821 0.07819 -0.07810 RFO step: Lambda0=7.268774714D-02 Lambda=-1.46360750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03589247 RMS(Int)= 0.00554425 Iteration 2 RMS(Cart)= 0.00778659 RMS(Int)= 0.00084895 Iteration 3 RMS(Cart)= 0.00002169 RMS(Int)= 0.00084883 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67732 -0.00604 0.00000 0.00162 0.00147 2.67879 R2 2.67015 -0.00032 0.00000 0.00227 0.00223 2.67237 R3 2.75530 -0.00315 0.00000 -0.01781 -0.01809 2.73721 R4 2.67046 -0.00043 0.00000 0.00224 0.00223 2.67269 R5 2.75464 -0.00301 0.00000 -0.00740 -0.00724 2.74740 R6 2.62926 0.00035 0.00000 -0.00090 -0.00086 2.62840 R7 2.06061 -0.00005 0.00000 0.00033 0.00033 2.06093 R8 2.64401 0.00060 0.00000 0.00013 0.00018 2.64419 R9 2.05692 0.00000 0.00000 0.00001 0.00001 2.05693 R10 2.62929 0.00036 0.00000 -0.00106 -0.00105 2.62824 R11 2.05686 0.00001 0.00000 0.00003 0.00003 2.05688 R12 2.06054 -0.00004 0.00000 0.00032 0.00032 2.06086 R13 2.03875 0.00000 0.00000 -0.00820 -0.00820 2.03054 R14 2.03875 0.00000 0.00000 -0.00765 -0.00765 2.03109 R15 4.53534 -0.06555 0.00000 0.25815 0.25800 4.79334 R16 2.03887 -0.00003 0.00000 -0.00053 -0.00053 2.03834 R17 2.03888 -0.00003 0.00000 0.00002 0.00002 2.03889 R18 4.53566 -0.06551 0.00000 -0.01543 -0.01514 4.52052 R19 2.68673 0.00013 0.00000 -0.00190 -0.00190 2.68483 R20 2.68674 0.00013 0.00000 -0.00148 -0.00148 2.68526 A1 2.07134 0.00139 0.00000 -0.00073 -0.00057 2.07078 A2 2.19759 -0.00666 0.00000 0.00285 0.00226 2.19985 A3 2.01425 0.00526 0.00000 -0.00212 -0.00170 2.01255 A4 2.07072 0.00150 0.00000 -0.00279 -0.00283 2.06789 A5 2.19788 -0.00670 0.00000 0.01059 0.01047 2.20835 A6 2.01459 0.00520 0.00000 -0.00780 -0.00765 2.00694 A7 2.12541 -0.00132 0.00000 0.00293 0.00289 2.12830 A8 2.07397 0.00069 0.00000 -0.00122 -0.00120 2.07276 A9 2.08381 0.00063 0.00000 -0.00171 -0.00170 2.08212 A10 2.08688 -0.00013 0.00000 -0.00054 -0.00052 2.08636 A11 2.09823 0.00006 0.00000 0.00016 0.00015 2.09838 A12 2.09808 0.00007 0.00000 0.00038 0.00037 2.09845 A13 2.08682 -0.00013 0.00000 -0.00104 -0.00105 2.08576 A14 2.09810 0.00007 0.00000 0.00058 0.00058 2.09868 A15 2.09827 0.00006 0.00000 0.00046 0.00047 2.09874 A16 2.12521 -0.00131 0.00000 0.00217 0.00207 2.12728 A17 2.07421 0.00068 0.00000 -0.00225 -0.00220 2.07201 A18 2.08376 0.00063 0.00000 0.00008 0.00013 2.08389 A19 2.05390 0.00001 0.00000 0.03192 0.02831 2.08221 A20 2.05389 0.00000 0.00000 0.02619 0.02325 2.07713 A21 1.80510 0.00002 0.00000 -0.01813 -0.01827 1.78683 A22 2.00927 -0.00001 0.00000 0.03321 0.02728 2.03656 A23 1.72444 -0.00001 0.00000 -0.07487 -0.07428 1.65016 A24 1.72442 -0.00001 0.00000 -0.06124 -0.06037 1.66405 A25 2.05473 -0.00003 0.00000 0.00923 0.00962 2.06436 A26 2.05472 -0.00003 0.00000 0.00349 0.00393 2.05865 A27 1.80507 -0.00001 0.00000 0.04575 0.04623 1.85130 A28 2.00885 0.00001 0.00000 0.01550 0.01357 2.02243 A29 1.72336 0.00004 0.00000 -0.05452 -0.05436 1.66900 A30 1.72336 0.00005 0.00000 -0.04088 -0.04171 1.68165 A31 1.41914 0.01335 0.00000 -0.04107 -0.04129 1.37785 A32 1.92198 -0.00292 0.00000 0.00721 0.00690 1.92888 A33 1.92205 -0.00292 0.00000 -0.00331 -0.00364 1.91840 A34 1.92195 -0.00292 0.00000 0.00100 0.00086 1.92281 A35 1.92201 -0.00292 0.00000 -0.00955 -0.00960 1.91241 A36 2.20028 0.00228 0.00000 0.02117 0.02114 2.22142 D1 -0.00001 0.00000 0.00000 0.00000 0.00022 0.00021 D2 3.14159 0.00000 0.00000 0.00533 0.00561 -3.13599 D3 3.14157 0.00000 0.00000 -0.00533 -0.00486 3.13671 D4 -0.00002 0.00000 0.00000 0.00000 0.00053 0.00051 D5 -0.00001 0.00000 0.00000 -0.00300 -0.00311 -0.00312 D6 3.14159 0.00000 0.00000 -0.00087 -0.00087 3.14072 D7 -3.14159 0.00000 0.00000 0.00178 0.00143 -3.14016 D8 0.00002 0.00000 0.00000 0.00391 0.00367 0.00369 D9 1.87826 0.00000 0.00000 -0.11209 -0.11335 1.76491 D10 -1.87873 0.00000 0.00000 0.05024 0.05128 -1.82745 D11 -0.00025 0.00000 0.00000 -0.02392 -0.02359 -0.02385 D12 -1.26335 0.00000 0.00000 -0.11727 -0.11828 -1.38163 D13 1.26284 0.00000 0.00000 0.04506 0.04635 1.30919 D14 3.14132 0.00000 0.00000 -0.02910 -0.02852 3.11280 D15 0.00002 0.00000 0.00000 0.00300 0.00281 0.00284 D16 -3.14159 0.00000 0.00000 0.00087 0.00080 -3.14079 D17 -3.14158 0.00000 0.00000 -0.00178 -0.00196 3.13965 D18 0.00000 0.00000 0.00000 -0.00391 -0.00398 -0.00398 D19 -1.87726 -0.00004 0.00000 0.05707 0.05721 -1.82005 D20 1.87781 0.00004 0.00000 0.00485 0.00515 1.88296 D21 0.00028 0.00000 0.00000 0.02394 0.02474 0.02502 D22 1.26434 -0.00004 0.00000 0.06225 0.06243 1.32677 D23 -1.26378 0.00004 0.00000 0.01003 0.01037 -1.25341 D24 -3.14131 0.00000 0.00000 0.02912 0.02997 -3.11134 D25 -0.00001 0.00000 0.00000 -0.00303 -0.00300 -0.00301 D26 3.14157 0.00000 0.00000 -0.00314 -0.00308 3.13850 D27 -3.14159 0.00000 0.00000 -0.00088 -0.00097 3.14062 D28 0.00000 0.00000 0.00000 -0.00100 -0.00105 -0.00106 D29 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 D30 3.14159 0.00000 0.00000 -0.00012 -0.00012 3.14147 D31 -3.14159 0.00000 0.00000 0.00011 0.00016 -3.14143 D32 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 D33 0.00002 0.00000 0.00000 0.00303 0.00298 0.00300 D34 -3.14159 0.00000 0.00000 0.00089 0.00073 -3.14086 D35 -3.14158 0.00000 0.00000 0.00314 0.00318 -3.13839 D36 0.00001 0.00000 0.00000 0.00100 0.00093 0.00093 D37 0.00028 0.00000 0.00000 0.02554 0.02520 0.02548 D38 -1.89055 -0.00148 0.00000 0.03853 0.03846 -1.85209 D39 1.89117 0.00148 0.00000 0.00171 0.00170 1.89287 D40 -2.11765 -0.00001 0.00000 0.02501 0.02537 -2.09228 D41 2.27471 -0.00149 0.00000 0.03801 0.03863 2.31333 D42 -0.22676 0.00147 0.00000 0.00119 0.00187 -0.22489 D43 2.11818 0.00001 0.00000 0.02497 0.02402 2.14220 D44 0.22735 -0.00147 0.00000 0.03796 0.03728 0.26463 D45 -2.27411 0.00149 0.00000 0.00114 0.00052 -2.27359 D46 -0.00029 0.00000 0.00000 -0.02554 -0.02529 -0.02558 D47 1.89058 0.00148 0.00000 -0.03166 -0.03156 1.85902 D48 -1.89122 -0.00148 0.00000 -0.00862 -0.00871 -1.89993 D49 2.11813 -0.00002 0.00000 -0.02105 -0.02159 2.09653 D50 -2.27419 0.00147 0.00000 -0.02717 -0.02786 -2.30206 D51 0.22719 -0.00149 0.00000 -0.00412 -0.00501 0.22219 D52 -2.11869 0.00001 0.00000 -0.02894 -0.02792 -2.14660 D53 -0.22782 0.00150 0.00000 -0.03506 -0.03419 -0.26201 D54 2.27357 -0.00146 0.00000 -0.01201 -0.01133 2.26224 Item Value Threshold Converged? Maximum Force 0.065551 0.000450 NO RMS Force 0.009067 0.000300 NO Maximum Displacement 0.137965 0.001800 NO RMS Displacement 0.040704 0.001200 NO Predicted change in Energy= 1.607016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849003 -0.734491 -0.012656 2 6 0 0.828836 0.682920 -0.012466 3 6 0 2.062184 1.374984 0.002388 4 6 0 3.281436 0.705751 0.013315 5 6 0 3.300448 -0.693366 0.013297 6 6 0 2.099485 -1.394730 0.002254 7 6 0 -0.309939 -1.603313 -0.020961 8 6 0 -0.351588 1.531594 -0.019921 9 1 0 2.051978 2.465535 0.003368 10 1 0 4.214302 1.266539 0.021742 11 1 0 4.248060 -1.228806 0.021674 12 1 0 2.116337 -2.485160 0.002955 13 1 0 -0.615864 -2.063159 -0.942665 14 1 0 -0.623755 2.020368 -0.942145 15 1 0 -0.597227 2.064260 0.885633 16 1 0 -0.590241 -2.107102 0.886146 17 16 0 -2.231024 0.052370 0.025076 18 8 0 -2.839995 0.072963 1.308533 19 8 0 -2.883025 0.072537 -1.237330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417554 0.000000 3 C 2.433499 1.414326 0.000000 4 C 2.826959 2.452841 1.390887 0.000000 5 C 2.451927 2.829080 2.410703 1.399246 0.000000 6 C 1.414158 2.435445 2.769965 2.410217 1.390807 7 C 1.448471 2.554162 3.807593 4.269768 3.723449 8 C 2.564491 1.453859 2.418950 3.725853 4.276555 9 H 3.418709 2.161954 1.090599 2.146743 3.396680 10 H 3.915423 3.435573 2.154936 1.088482 2.162505 11 H 3.434984 3.917518 3.399728 2.162624 1.088455 12 H 2.161301 3.419740 3.860524 3.396980 2.147731 13 H 2.185431 3.239348 4.459360 4.875418 4.257663 14 H 3.259174 2.182451 2.919406 4.229851 4.865860 15 H 3.275899 2.179068 2.885773 4.201251 4.853591 16 H 2.182505 3.256609 4.465569 4.864551 4.230600 17 S 3.179173 3.124380 4.492377 5.551059 5.581527 18 O 4.000779 3.946823 5.237617 6.288873 6.322178 19 O 4.009882 3.956106 5.261973 6.321839 6.354999 6 7 8 9 10 6 C 0.000000 7 C 2.418547 0.000000 8 C 3.817279 3.135184 0.000000 9 H 3.860557 4.704760 2.578744 0.000000 10 H 3.399291 5.357857 4.573767 2.472565 0.000000 11 H 2.155059 4.573557 5.364541 4.297821 2.495573 12 H 1.090561 2.581674 4.714392 4.951113 4.298494 13 H 2.951744 1.074517 3.720691 5.340545 5.945374 14 H 4.468872 3.752083 1.078643 2.872580 4.990404 15 H 4.474061 3.788871 1.078935 2.820939 4.953128 16 H 2.919481 1.074809 3.757395 5.354403 5.933994 17 S 4.565953 2.536528 2.392155 4.916090 6.558692 18 O 5.315915 3.313403 3.175620 5.599933 7.269358 19 O 5.339930 3.302847 3.165297 5.623169 7.306364 11 12 13 14 15 11 H 0.000000 12 H 2.474473 0.000000 13 H 5.028304 2.921849 0.000000 14 H 5.934700 5.357341 4.083535 0.000000 15 H 5.921783 5.370267 4.514267 1.828497 0.000000 16 H 4.992782 2.872023 1.829518 4.514397 4.171368 17 S 6.604540 5.033795 2.832089 2.718795 2.730852 18 O 7.320596 5.728329 3.818071 3.710749 3.028881 19 O 7.357374 5.750977 3.128585 2.997580 3.701190 16 17 18 19 16 H 0.000000 17 S 2.845511 0.000000 18 O 3.161089 1.420751 0.000000 19 O 3.810096 1.420978 2.546227 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 0.870348 -0.732252 -0.017336 2 6 0 0.825030 0.684577 -0.018647 3 6 0 2.045851 1.398438 -0.000895 4 6 0 3.276751 0.750963 0.014274 5 6 0 3.320591 -0.647595 0.015735 6 6 0 2.132302 -1.370176 0.001898 7 6 0 -0.272962 -1.621516 -0.028141 8 6 0 -0.370244 1.512157 -0.030413 9 1 0 2.016290 2.488637 -0.001054 10 1 0 4.199489 1.328229 0.024854 11 1 0 4.277527 -1.166122 0.027425 12 1 0 2.168501 -2.460134 0.003759 13 1 0 -0.567969 -2.087609 -0.950266 14 1 0 -0.648331 1.995133 -0.953925 15 1 0 -0.627957 2.041254 0.873877 16 1 0 -0.546944 -2.129325 0.878655 17 16 0 -2.223256 -0.000149 0.010600 18 8 0 -2.836264 0.010870 1.292252 19 8 0 -2.871800 0.007222 -1.253724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3313475 0.5581104 0.4995030 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 328.3800093816 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000518 -0.000785 -0.005218 Ang= 0.61 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) = 0.593267474871E-01 A.U. after 19 cycles NFock= 18 Conv=0.70D-08 -V/T= 1.0017 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=3.80D-01 Max=8.67D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.42D-02 Max=1.35D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.30D-02 Max=2.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.35D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.49D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.89D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.36D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.63D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.02D-05 Max=7.30D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=3.17D-06 Max=3.44D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=8.05D-07 Max=8.83D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=2.18D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=4.05D-08 Max=3.58D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.75D-09 Max=5.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 133.81 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. Calling FoFJK, ICntrl= 100127 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 0.001305142 -0.000712833 -0.000186782 2 6 0.000971453 0.001345638 -0.000207774 3 6 0.000044783 0.000008507 0.000365722 4 6 -0.000094329 -0.000200003 0.000008744 5 6 -0.000079319 0.000199377 0.000003485 6 6 0.000139959 -0.000007784 0.000385680 7 6 -0.047917729 0.039975203 0.001087869 8 6 -0.051576337 -0.039473113 0.001182127 9 1 -0.000003264 -0.000059048 -0.000015045 10 1 0.000003823 -0.000000211 -0.000029704 11 1 0.000006525 -0.000002002 -0.000027817 12 1 0.000008661 0.000052259 -0.000007987 13 1 0.000534311 -0.000651530 -0.000478493 14 1 0.001171833 0.000784653 -0.000092130 15 1 0.001398187 0.001324734 -0.000217079 16 1 0.000931530 -0.001319526 0.000210518 17 16 0.094462026 -0.001742842 -0.002085295 18 8 -0.000591557 0.000248908 -0.000041039 19 8 -0.000715698 0.000229612 0.000144999 ------------------------------------------------------------------- Cartesian Forces: Max 0.094462026 RMS 0.017300852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058002822 RMS 0.007905292 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04616 -0.00597 -0.00565 0.00400 0.00772 Eigenvalues --- 0.00923 0.01130 0.01230 0.01713 0.02059 Eigenvalues --- 0.02143 0.02547 0.02631 0.02759 0.02950 Eigenvalues --- 0.03258 0.03318 0.03394 0.03604 0.04269 Eigenvalues --- 0.04517 0.04786 0.05305 0.05845 0.08572 Eigenvalues --- 0.10559 0.10901 0.11252 0.11289 0.12803 Eigenvalues --- 0.15002 0.15207 0.16430 0.23029 0.25740 Eigenvalues --- 0.25909 0.26209 0.26512 0.27092 0.27245 Eigenvalues --- 0.27775 0.28118 0.39431 0.40822 0.47692 Eigenvalues --- 0.50369 0.51357 0.52723 0.53477 0.54486 Eigenvalues --- 0.68209 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A29 A30 1 -0.70346 -0.58951 0.18945 0.10949 0.09898 A23 D12 D9 A24 D22 1 0.09797 0.08966 0.08736 0.08449 -0.08315 RFO step: Lambda0=5.883028789D-02 Lambda=-1.47007656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.03522464 RMS(Int)= 0.00630718 Iteration 2 RMS(Cart)= 0.00902214 RMS(Int)= 0.00053450 Iteration 3 RMS(Cart)= 0.00002835 RMS(Int)= 0.00053420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67879 -0.00400 0.00000 0.00389 0.00399 2.68278 R2 2.67237 -0.00028 0.00000 0.00001 -0.00001 2.67236 R3 2.73721 -0.00133 0.00000 -0.01360 -0.01377 2.72344 R4 2.67269 -0.00038 0.00000 0.00082 0.00084 2.67353 R5 2.74740 -0.00191 0.00000 -0.00415 -0.00385 2.74355 R6 2.62840 0.00026 0.00000 0.00005 0.00007 2.62846 R7 2.06093 -0.00006 0.00000 0.00030 0.00030 2.06123 R8 2.64419 0.00047 0.00000 -0.00079 -0.00079 2.64340 R9 2.05693 0.00000 0.00000 0.00012 0.00012 2.05705 R10 2.62824 0.00026 0.00000 -0.00004 -0.00006 2.62818 R11 2.05688 0.00001 0.00000 -0.00002 -0.00002 2.05686 R12 2.06086 -0.00005 0.00000 0.00011 0.00011 2.06097 R13 2.03054 0.00054 0.00000 -0.00430 -0.00430 2.02625 R14 2.03109 0.00055 0.00000 -0.00424 -0.00424 2.02686 R15 4.79334 -0.05638 0.00000 0.26793 0.26764 5.06099 R16 2.03834 0.00014 0.00000 0.00142 0.00142 2.03976 R17 2.03889 0.00015 0.00000 0.00141 0.00141 2.04030 R18 4.52052 -0.05800 0.00000 -0.06250 -0.06232 4.45820 R19 2.68483 0.00022 0.00000 -0.00109 -0.00109 2.68374 R20 2.68526 0.00020 0.00000 -0.00123 -0.00123 2.68403 A1 2.07078 0.00109 0.00000 0.00106 0.00116 2.07194 A2 2.19985 -0.00561 0.00000 -0.00409 -0.00431 2.19554 A3 2.01255 0.00452 0.00000 0.00303 0.00315 2.01570 A4 2.06789 0.00107 0.00000 -0.00413 -0.00425 2.06363 A5 2.20835 -0.00540 0.00000 0.00896 0.00924 2.21759 A6 2.00694 0.00432 0.00000 -0.00482 -0.00498 2.00196 A7 2.12830 -0.00107 0.00000 0.00292 0.00296 2.13127 A8 2.07276 0.00053 0.00000 -0.00107 -0.00109 2.07167 A9 2.08212 0.00054 0.00000 -0.00185 -0.00187 2.08024 A10 2.08636 0.00002 0.00000 0.00004 0.00007 2.08643 A11 2.09838 -0.00001 0.00000 -0.00045 -0.00047 2.09791 A12 2.09845 -0.00001 0.00000 0.00041 0.00039 2.09885 A13 2.08576 0.00000 0.00000 -0.00098 -0.00099 2.08478 A14 2.09868 0.00000 0.00000 0.00088 0.00088 2.09957 A15 2.09874 0.00000 0.00000 0.00010 0.00011 2.09884 A16 2.12728 -0.00110 0.00000 0.00108 0.00105 2.12833 A17 2.07201 0.00056 0.00000 -0.00112 -0.00111 2.07090 A18 2.08389 0.00054 0.00000 0.00005 0.00006 2.08395 A19 2.08221 -0.00008 0.00000 0.01928 0.01692 2.09913 A20 2.07713 -0.00032 0.00000 0.01930 0.01692 2.09405 A21 1.78683 -0.00063 0.00000 -0.02264 -0.02300 1.76383 A22 2.03656 -0.00010 0.00000 0.01487 0.01137 2.04793 A23 1.65016 0.00071 0.00000 -0.05068 -0.04988 1.60028 A24 1.66405 0.00111 0.00000 -0.04887 -0.04844 1.61561 A25 2.06436 -0.00038 0.00000 -0.00204 -0.00164 2.06272 A26 2.05865 -0.00057 0.00000 -0.00131 -0.00097 2.05768 A27 1.85130 -0.00017 0.00000 0.05609 0.05665 1.90795 A28 2.02243 -0.00011 0.00000 0.00706 0.00627 2.02870 A29 1.66900 0.00096 0.00000 -0.03092 -0.03146 1.63754 A30 1.68165 0.00121 0.00000 -0.03404 -0.03405 1.64760 A31 1.37785 0.01180 0.00000 -0.03773 -0.03814 1.33971 A32 1.92888 -0.00211 0.00000 0.00713 0.00680 1.93569 A33 1.91840 -0.00228 0.00000 0.00881 0.00840 1.92680 A34 1.92281 -0.00238 0.00000 -0.00871 -0.00851 1.91430 A35 1.91241 -0.00250 0.00000 -0.00630 -0.00616 1.90625 A36 2.22142 0.00147 0.00000 0.01453 0.01423 2.23564 D1 0.00021 0.00000 0.00000 0.00001 -0.00013 0.00008 D2 -3.13599 0.00006 0.00000 -0.00121 -0.00142 -3.13740 D3 3.13671 -0.00007 0.00000 0.00112 0.00085 3.13756 D4 0.00051 -0.00001 0.00000 -0.00011 -0.00043 0.00008 D5 -0.00312 -0.00005 0.00000 0.00043 0.00052 -0.00260 D6 3.14072 -0.00002 0.00000 0.00024 0.00025 3.14097 D7 -3.14016 0.00005 0.00000 -0.00054 -0.00034 -3.14050 D8 0.00369 0.00007 0.00000 -0.00073 -0.00061 0.00308 D9 1.76491 0.00044 0.00000 -0.05562 -0.05627 1.70864 D10 -1.82745 -0.00081 0.00000 0.07825 0.07885 -1.74860 D11 -0.02385 0.00001 0.00000 0.01252 0.01227 -0.01158 D12 -1.38163 0.00036 0.00000 -0.05455 -0.05532 -1.43694 D13 1.30919 -0.00089 0.00000 0.07932 0.07980 1.38900 D14 3.11280 -0.00007 0.00000 0.01358 0.01322 3.12602 D15 0.00284 0.00005 0.00000 -0.00046 -0.00036 0.00248 D16 -3.14079 0.00002 0.00000 -0.00028 -0.00024 -3.14103 D17 3.13965 -0.00004 0.00000 0.00067 0.00082 3.14046 D18 -0.00398 -0.00007 0.00000 0.00085 0.00093 -0.00305 D19 -1.82005 -0.00086 0.00000 -0.00825 -0.00852 -1.82858 D20 1.88296 0.00114 0.00000 -0.01740 -0.01734 1.86561 D21 0.02502 0.00003 0.00000 -0.01105 -0.01146 0.01356 D22 1.32677 -0.00079 0.00000 -0.00944 -0.00977 1.31700 D23 -1.25341 0.00121 0.00000 -0.01859 -0.01859 -1.27199 D24 -3.11134 0.00010 0.00000 -0.01223 -0.01271 -3.12405 D25 -0.00301 -0.00005 0.00000 0.00047 0.00046 -0.00255 D26 3.13850 -0.00004 0.00000 0.00035 0.00031 3.13881 D27 3.14062 -0.00001 0.00000 0.00028 0.00035 3.14097 D28 -0.00106 -0.00001 0.00000 0.00016 0.00020 -0.00086 D29 0.00008 0.00000 0.00000 -0.00002 -0.00008 0.00000 D30 3.14147 0.00000 0.00000 -0.00012 -0.00013 3.14134 D31 -3.14143 0.00000 0.00000 0.00010 0.00007 -3.14136 D32 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 D33 0.00300 0.00005 0.00000 -0.00043 -0.00042 0.00258 D34 -3.14086 0.00002 0.00000 -0.00024 -0.00015 -3.14101 D35 -3.13839 0.00004 0.00000 -0.00033 -0.00036 -3.13876 D36 0.00093 0.00001 0.00000 -0.00014 -0.00009 0.00084 D37 0.02548 0.00024 0.00000 -0.01286 -0.01272 0.01276 D38 -1.85209 -0.00130 0.00000 0.00956 0.00976 -1.84234 D39 1.89287 0.00155 0.00000 -0.03245 -0.03247 1.86040 D40 -2.09228 0.00025 0.00000 -0.01247 -0.01217 -2.10445 D41 2.31333 -0.00129 0.00000 0.00995 0.01031 2.32364 D42 -0.22489 0.00156 0.00000 -0.03206 -0.03192 -0.25681 D43 2.14220 0.00009 0.00000 -0.01337 -0.01362 2.12857 D44 0.26463 -0.00145 0.00000 0.00905 0.00885 0.27348 D45 -2.27359 0.00140 0.00000 -0.03296 -0.03337 -2.30697 D46 -0.02558 -0.00025 0.00000 0.01258 0.01249 -0.01309 D47 1.85902 0.00151 0.00000 0.00878 0.00881 1.86783 D48 -1.89993 -0.00173 0.00000 0.01436 0.01432 -1.88560 D49 2.09653 -0.00032 0.00000 0.01448 0.01394 2.11048 D50 -2.30206 0.00143 0.00000 0.01067 0.01027 -2.29179 D51 0.22219 -0.00181 0.00000 0.01626 0.01578 0.23796 D52 -2.14660 -0.00007 0.00000 0.01060 0.01091 -2.13569 D53 -0.26201 0.00169 0.00000 0.00679 0.00723 -0.25477 D54 2.26224 -0.00155 0.00000 0.01238 0.01274 2.27498 Item Value Threshold Converged? Maximum Force 0.058003 0.000450 NO RMS Force 0.007905 0.000300 NO Maximum Displacement 0.185165 0.001800 NO RMS Displacement 0.042145 0.001200 NO Predicted change in Energy= 1.164728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873701 -0.768012 -0.007913 2 6 0 0.826933 0.650884 -0.007025 3 6 0 2.050578 1.360941 0.002182 4 6 0 3.281379 0.713046 0.007353 5 6 0 3.324865 -0.685105 0.006507 6 6 0 2.135640 -1.406189 0.000505 7 6 0 -0.266850 -1.648996 -0.011967 8 6 0 -0.359841 1.487154 -0.009884 9 1 0 2.023408 2.451359 0.003464 10 1 0 4.204142 1.290472 0.011802 11 1 0 4.281263 -1.204715 0.010273 12 1 0 2.170438 -2.496253 0.000406 13 1 0 -0.614080 -2.079449 -0.930579 14 1 0 -0.634195 1.979750 -0.930305 15 1 0 -0.615732 2.004116 0.902793 16 1 0 -0.593299 -2.107330 0.901136 17 16 0 -2.280159 0.116921 0.013713 18 8 0 -2.890567 0.170948 1.294877 19 8 0 -2.908211 0.170152 -1.259099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419667 0.000000 3 C 2.432608 1.414770 0.000000 4 C 2.826778 2.455275 1.390922 0.000000 5 C 2.452607 2.832792 2.410421 1.398827 0.000000 6 C 1.414153 2.438097 2.768437 2.409133 1.390775 7 C 1.441182 2.546729 3.798735 4.262574 3.718849 8 C 2.570488 1.451823 2.413751 3.722637 4.277387 9 H 3.418524 2.161799 1.090757 2.145749 3.395763 10 H 3.915301 3.437291 2.154738 1.088546 2.162420 11 H 3.435479 3.921217 3.399795 2.162772 1.088442 12 H 2.160651 3.421919 3.859056 3.396150 2.147789 13 H 2.187390 3.222451 4.450475 4.883886 4.282244 14 H 3.267224 2.180189 2.908688 4.220836 4.863458 15 H 3.276048 2.177220 2.886864 4.201922 4.854229 16 H 2.184544 3.232578 4.452764 4.875090 4.263226 17 S 3.275731 3.152708 4.505885 5.593399 5.662119 18 O 4.092509 3.968009 5.244241 6.328073 6.405023 19 O 4.092491 3.968638 5.253418 6.341108 6.417512 6 7 8 9 10 6 C 0.000000 7 C 2.414760 0.000000 8 C 3.820859 3.137529 0.000000 9 H 3.859182 4.696640 2.570943 0.000000 10 H 3.398648 5.350776 4.568270 2.470492 0.000000 11 H 2.155084 4.569815 5.365297 4.297072 2.496378 12 H 1.090619 2.580381 4.719105 4.949797 4.298298 13 H 2.980127 1.072244 3.692286 5.325129 5.954806 14 H 4.472468 3.761128 1.079396 2.856080 4.977165 15 H 4.473740 3.782027 1.079679 2.823806 4.953215 16 H 2.958013 1.072566 3.715478 5.332412 5.945706 17 S 4.671115 2.678159 2.359177 4.895957 6.589642 18 O 5.424529 3.450208 3.136778 5.569127 7.296199 19 O 5.432484 3.441137 3.128774 5.578426 7.311352 11 12 13 14 15 11 H 0.000000 12 H 2.474621 0.000000 13 H 5.061101 2.965468 0.000000 14 H 5.931882 5.363468 4.059249 0.000000 15 H 5.922309 5.369391 4.476244 1.833353 0.000000 16 H 5.036835 2.932715 1.832045 4.478847 4.111508 17 S 6.693205 5.161073 2.914026 2.659041 2.668761 18 O 7.414702 5.865440 3.898632 3.648892 2.947730 19 O 7.429004 5.872712 3.229809 2.924705 3.645910 16 17 18 19 16 H 0.000000 17 S 2.929217 0.000000 18 O 3.259298 1.420175 0.000000 19 O 3.900302 1.420329 2.554037 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 0.921678 -0.761721 -0.009104 2 6 0 0.817750 0.654136 -0.010815 3 6 0 2.011761 1.412960 -0.000944 4 6 0 3.267668 0.815218 0.007316 5 6 0 3.367480 -0.580042 0.009027 6 6 0 2.208300 -1.348491 0.002436 7 6 0 -0.182425 -1.687973 -0.013387 8 6 0 -0.401764 1.441878 -0.017030 9 1 0 1.940656 2.501397 -0.001646 10 1 0 4.166396 1.429381 0.012190 11 1 0 4.344039 -1.060667 0.015223 12 1 0 2.287011 -2.436264 0.004331 13 1 0 -0.510510 -2.133648 -0.931777 14 1 0 -0.694237 1.921434 -0.938757 15 1 0 -0.679786 1.949667 0.894322 16 1 0 -0.491635 -2.157529 0.900015 17 16 0 -2.265322 -0.004613 0.005982 18 8 0 -2.879519 0.026958 1.286085 19 8 0 -2.892915 0.021073 -1.267910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3297434 0.5467149 0.4905711 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 327.4998314889 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000552 0.000519 -0.006547 Ang= 0.76 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) = 0.709484769569E-01 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 1.0021 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=4.08D-01 Max=9.60D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.03D-01 Max=1.51D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.65D-02 Max=4.16D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.64D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.34D-03 Max=2.80D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.98D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.87D-04 Max=1.77D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.23D-05 Max=5.51D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.62D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=4.28D-06 Max=4.02D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=9.64D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 11 NonCon= 4 RMS=2.65D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=5.37D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-08 Max=9.44D-08 NDo= 60 LinEq1: Iter= 14 NonCon= 0 RMS=2.62D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 139.71 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. Calling FoFJK, ICntrl= 100127 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 0.001929463 -0.000362899 -0.000181071 2 6 0.001505517 0.001694910 -0.000214492 3 6 -0.000014439 0.000018017 0.000267607 4 6 -0.000084281 -0.000229855 0.000008699 5 6 -0.000060311 0.000227850 0.000007850 6 6 0.000083924 0.000004912 0.000306775 7 6 -0.041761040 0.034068401 0.000544514 8 6 -0.049685811 -0.034268192 0.000621278 9 1 -0.000008915 -0.000052117 -0.000004873 10 1 0.000006894 -0.000003196 -0.000018582 11 1 0.000006376 0.000005859 -0.000018162 12 1 -0.000004296 0.000049899 -0.000004877 13 1 0.000800149 -0.000977586 -0.000746431 14 1 0.002104386 0.001668823 -0.000089441 15 1 0.002213819 0.002066104 -0.000193960 16 1 0.001100305 -0.001559165 0.000521361 17 16 0.083684751 -0.003235384 -0.000870751 18 8 -0.000856131 0.000458868 -0.000033501 19 8 -0.000960361 0.000424752 0.000098056 ------------------------------------------------------------------- Cartesian Forces: Max 0.083684751 RMS 0.015444635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051166873 RMS 0.006835871 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04929 -0.00836 -0.00524 0.00357 0.00624 Eigenvalues --- 0.00797 0.01120 0.01226 0.01665 0.01837 Eigenvalues --- 0.02093 0.02440 0.02624 0.02747 0.02950 Eigenvalues --- 0.03027 0.03111 0.03218 0.03441 0.04144 Eigenvalues --- 0.04167 0.04840 0.05376 0.05921 0.08431 Eigenvalues --- 0.10274 0.10899 0.11231 0.11301 0.12592 Eigenvalues --- 0.14964 0.15109 0.16365 0.22924 0.25721 Eigenvalues --- 0.25989 0.26207 0.26511 0.27051 0.27291 Eigenvalues --- 0.27782 0.28113 0.39319 0.41231 0.47847 Eigenvalues --- 0.50556 0.51406 0.52943 0.53658 0.54495 Eigenvalues --- 0.68190 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A29 A30 1 0.71759 0.57169 -0.19186 -0.12054 -0.11187 A27 A23 D22 D19 D12 1 0.09208 -0.09016 0.08075 0.07862 -0.07766 RFO step: Lambda0=4.780261255D-02 Lambda=-1.34223167D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.04941735 RMS(Int)= 0.00575568 Iteration 2 RMS(Cart)= 0.00808755 RMS(Int)= 0.00058090 Iteration 3 RMS(Cart)= 0.00002549 RMS(Int)= 0.00058068 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68278 -0.00286 0.00000 0.00646 0.00627 2.68906 R2 2.67236 -0.00028 0.00000 -0.00011 -0.00016 2.67220 R3 2.72344 -0.00010 0.00000 -0.01314 -0.01347 2.70997 R4 2.67353 -0.00036 0.00000 0.00126 0.00125 2.67478 R5 2.74355 -0.00107 0.00000 -0.00886 -0.00869 2.73486 R6 2.62846 0.00022 0.00000 -0.00045 -0.00040 2.62806 R7 2.06123 -0.00005 0.00000 0.00038 0.00038 2.06161 R8 2.64340 0.00033 0.00000 -0.00049 -0.00043 2.64297 R9 2.05705 0.00000 0.00000 0.00024 0.00024 2.05729 R10 2.62818 0.00023 0.00000 -0.00045 -0.00043 2.62775 R11 2.05686 0.00000 0.00000 -0.00003 -0.00003 2.05683 R12 2.06097 -0.00005 0.00000 0.00008 0.00008 2.06106 R13 2.02625 0.00077 0.00000 -0.00227 -0.00227 2.02398 R14 2.02686 0.00078 0.00000 0.00025 0.00025 2.02710 R15 5.06099 -0.04763 0.00000 0.26014 0.25999 5.32098 R16 2.03976 0.00030 0.00000 -0.00100 -0.00100 2.03877 R17 2.04030 0.00030 0.00000 0.00109 0.00109 2.04139 R18 4.45820 -0.05117 0.00000 -0.00242 -0.00207 4.45613 R19 2.68374 0.00036 0.00000 -0.00173 -0.00173 2.68201 R20 2.68403 0.00035 0.00000 -0.00065 -0.00065 2.68338 A1 2.07194 0.00085 0.00000 0.00113 0.00129 2.07323 A2 2.19554 -0.00453 0.00000 -0.00676 -0.00757 2.18797 A3 2.01570 0.00368 0.00000 0.00557 0.00610 2.02180 A4 2.06363 0.00081 0.00000 -0.00523 -0.00527 2.05836 A5 2.21759 -0.00419 0.00000 0.00688 0.00662 2.22421 A6 2.00196 0.00338 0.00000 -0.00170 -0.00152 2.00043 A7 2.13127 -0.00086 0.00000 0.00350 0.00343 2.13470 A8 2.07167 0.00042 0.00000 -0.00209 -0.00207 2.06960 A9 2.08024 0.00044 0.00000 -0.00142 -0.00140 2.07885 A10 2.08643 0.00006 0.00000 0.00024 0.00025 2.08668 A11 2.09791 -0.00002 0.00000 -0.00047 -0.00047 2.09744 A12 2.09885 -0.00004 0.00000 0.00023 0.00022 2.09907 A13 2.08478 0.00003 0.00000 -0.00100 -0.00102 2.08376 A14 2.09957 -0.00002 0.00000 0.00080 0.00080 2.10037 A15 2.09884 -0.00001 0.00000 0.00020 0.00021 2.09905 A16 2.12833 -0.00089 0.00000 0.00132 0.00117 2.12950 A17 2.07090 0.00044 0.00000 -0.00115 -0.00109 2.06982 A18 2.08395 0.00045 0.00000 -0.00018 -0.00013 2.08383 A19 2.09913 -0.00017 0.00000 0.02377 0.02089 2.12002 A20 2.09405 -0.00027 0.00000 0.00126 0.00057 2.09462 A21 1.76383 -0.00127 0.00000 -0.00870 -0.00933 1.75450 A22 2.04793 0.00003 0.00000 0.00664 0.00424 2.05217 A23 1.60028 0.00121 0.00000 -0.08724 -0.08680 1.51348 A24 1.61561 0.00148 0.00000 -0.00755 -0.00666 1.60895 A25 2.06272 -0.00080 0.00000 0.01190 0.01279 2.07551 A26 2.05768 -0.00086 0.00000 -0.00735 -0.00717 2.05051 A27 1.90795 -0.00032 0.00000 0.05678 0.05701 1.96496 A28 2.02870 -0.00013 0.00000 0.01032 0.00890 2.03761 A29 1.63754 0.00184 0.00000 -0.06212 -0.06165 1.57589 A30 1.64760 0.00193 0.00000 -0.02433 -0.02500 1.62260 A31 1.33971 0.01031 0.00000 -0.04921 -0.04930 1.29041 A32 1.93569 -0.00156 0.00000 0.03197 0.03154 1.96722 A33 1.92680 -0.00168 0.00000 -0.01083 -0.01206 1.91474 A34 1.91430 -0.00209 0.00000 0.00571 0.00597 1.92027 A35 1.90625 -0.00215 0.00000 -0.02518 -0.02528 1.88097 A36 2.23564 0.00098 0.00000 0.01660 0.01625 2.25190 D1 0.00008 0.00000 0.00000 -0.00004 0.00029 0.00037 D2 -3.13740 0.00005 0.00000 0.01718 0.01770 -3.11970 D3 3.13756 -0.00005 0.00000 -0.01789 -0.01714 3.12042 D4 0.00008 -0.00001 0.00000 -0.00067 0.00026 0.00034 D5 -0.00260 -0.00003 0.00000 -0.01028 -0.01047 -0.01307 D6 3.14097 -0.00001 0.00000 -0.00224 -0.00227 3.13870 D7 -3.14050 0.00004 0.00000 0.00579 0.00536 -3.13514 D8 0.00308 0.00005 0.00000 0.01383 0.01356 0.01663 D9 1.70864 0.00058 0.00000 -0.13886 -0.13947 1.56917 D10 -1.74860 -0.00093 0.00000 -0.02222 -0.02198 -1.77058 D11 -0.01158 -0.00003 0.00000 -0.03622 -0.03547 -0.04705 D12 -1.43694 0.00053 0.00000 -0.15621 -0.15646 -1.59340 D13 1.38900 -0.00098 0.00000 -0.03957 -0.03896 1.35003 D14 3.12602 -0.00009 0.00000 -0.05357 -0.05246 3.07356 D15 0.00248 0.00003 0.00000 0.01028 0.01003 0.01251 D16 -3.14103 0.00001 0.00000 0.00246 0.00238 -3.13865 D17 3.14046 -0.00003 0.00000 -0.00483 -0.00515 3.13531 D18 -0.00305 -0.00004 0.00000 -0.01264 -0.01280 -0.01585 D19 -1.82858 -0.00160 0.00000 0.07882 0.07879 -1.74978 D20 1.86561 0.00182 0.00000 0.04765 0.04790 1.91351 D21 0.01356 0.00007 0.00000 0.04470 0.04578 0.05934 D22 1.31700 -0.00155 0.00000 0.09553 0.09572 1.41272 D23 -1.27199 0.00187 0.00000 0.06436 0.06482 -1.20717 D24 -3.12405 0.00012 0.00000 0.06140 0.06270 -3.06134 D25 -0.00255 -0.00003 0.00000 -0.01031 -0.01030 -0.01285 D26 3.13881 -0.00003 0.00000 -0.01145 -0.01137 3.12743 D27 3.14097 -0.00001 0.00000 -0.00245 -0.00261 3.13836 D28 -0.00086 -0.00001 0.00000 -0.00360 -0.00368 -0.00454 D29 0.00000 0.00000 0.00000 -0.00014 -0.00003 -0.00003 D30 3.14134 0.00000 0.00000 -0.00112 -0.00111 3.14023 D31 -3.14136 0.00000 0.00000 0.00100 0.00104 -3.14032 D32 -0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00005 D33 0.00258 0.00003 0.00000 0.01046 0.01043 0.01301 D34 -3.14101 0.00001 0.00000 0.00236 0.00216 -3.13885 D35 -3.13876 0.00002 0.00000 0.01144 0.01150 -3.12725 D36 0.00084 0.00001 0.00000 0.00334 0.00324 0.00408 D37 0.01276 0.00014 0.00000 0.04055 0.03987 0.05263 D38 -1.84234 -0.00120 0.00000 0.05486 0.05521 -1.78712 D39 1.86040 0.00136 0.00000 -0.00077 -0.00053 1.85987 D40 -2.10445 0.00022 0.00000 0.03891 0.03806 -2.06639 D41 2.32364 -0.00113 0.00000 0.05322 0.05340 2.37704 D42 -0.25681 0.00143 0.00000 -0.00241 -0.00234 -0.25915 D43 2.12857 0.00002 0.00000 0.03843 0.03728 2.16586 D44 0.27348 -0.00132 0.00000 0.05274 0.05262 0.32610 D45 -2.30697 0.00124 0.00000 -0.00289 -0.00312 -2.31009 D46 -0.01309 -0.00015 0.00000 -0.04216 -0.04187 -0.05496 D47 1.86783 0.00155 0.00000 -0.02347 -0.02340 1.84443 D48 -1.88560 -0.00167 0.00000 -0.01971 -0.01998 -1.90559 D49 2.11048 -0.00030 0.00000 -0.04049 -0.04094 2.06953 D50 -2.29179 0.00141 0.00000 -0.02180 -0.02247 -2.31425 D51 0.23796 -0.00181 0.00000 -0.01804 -0.01905 0.21891 D52 -2.13569 0.00001 0.00000 -0.04028 -0.03937 -2.17507 D53 -0.25477 0.00172 0.00000 -0.02159 -0.02089 -0.27567 D54 2.27498 -0.00151 0.00000 -0.01782 -0.01748 2.25750 Item Value Threshold Converged? Maximum Force 0.051167 0.000450 NO RMS Force 0.006836 0.000300 NO Maximum Displacement 0.191071 0.001800 NO RMS Displacement 0.053885 0.001200 NO Predicted change in Energy= 1.165234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900218 -0.797041 -0.034960 2 6 0 0.829809 0.624202 -0.033856 3 6 0 2.045306 1.348299 0.007392 4 6 0 3.285120 0.718731 0.031483 5 6 0 3.349604 -0.678380 0.030444 6 6 0 2.171032 -1.415911 0.005337 7 6 0 -0.226703 -1.683816 -0.048939 8 6 0 -0.361362 1.446046 -0.045883 9 1 0 2.003480 2.438448 0.011455 10 1 0 4.198916 1.310212 0.049781 11 1 0 4.313124 -1.184344 0.047857 12 1 0 2.221191 -2.505420 0.007135 13 1 0 -0.656623 -2.027165 -0.967860 14 1 0 -0.685057 1.881916 -0.978189 15 1 0 -0.598793 1.993055 0.854874 16 1 0 -0.544690 -2.161692 0.857261 17 16 0 -2.342281 0.171153 0.059752 18 8 0 -2.916707 0.272058 1.353641 19 8 0 -2.976171 0.249340 -1.208486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422987 0.000000 3 C 2.432181 1.415433 0.000000 4 C 2.826612 2.457999 1.390710 0.000000 5 C 2.453131 2.837292 2.410219 1.398598 0.000000 6 C 1.414069 2.441819 2.767069 2.408023 1.390545 7 C 1.434056 2.538384 3.789317 4.255772 3.715801 8 C 2.573547 1.447224 2.409240 3.719112 4.276714 9 H 3.418732 2.161260 1.090958 2.144861 3.395148 10 H 3.915240 3.439258 2.154365 1.088673 2.162453 11 H 3.435809 3.925685 3.399841 2.163043 1.088427 12 H 2.159931 3.425224 3.857731 3.395244 2.147541 13 H 2.192547 3.179873 4.432302 4.906727 4.343465 14 H 3.252628 2.183673 2.951440 4.258491 4.883743 15 H 3.289905 2.168986 2.850472 4.169730 4.837984 16 H 2.178552 3.231802 4.444141 4.862734 4.248455 17 S 3.385288 3.205646 4.543053 5.654050 5.755008 18 O 4.200012 4.010677 5.252832 6.356907 6.474630 19 O 4.183117 4.000720 5.282168 6.400126 6.512376 6 7 8 9 10 6 C 0.000000 7 C 2.413266 0.000000 8 C 3.821838 3.132759 0.000000 9 H 3.858005 4.687262 2.565272 0.000000 10 H 3.397947 5.344161 4.563303 2.468669 0.000000 11 H 2.154992 4.568246 5.364564 4.296557 2.497169 12 H 1.090664 2.582704 4.720855 4.948661 4.297937 13 H 3.052274 1.071045 3.605610 5.289320 5.979126 14 H 4.472163 3.713225 1.078868 2.918451 5.023621 15 H 4.473778 3.804564 1.080257 2.771561 4.912480 16 H 2.942296 1.072697 3.723581 5.326335 5.933628 17 S 4.784530 2.815741 2.358083 4.901897 6.639640 18 O 5.527409 3.609542 3.141131 5.541023 7.308208 19 O 5.544378 3.555449 3.101771 5.574709 7.361424 11 12 13 14 15 11 H 0.000000 12 H 2.474486 0.000000 13 H 5.142024 3.075899 0.000000 14 H 5.952859 5.354051 3.909199 0.000000 15 H 5.905426 5.376546 4.414508 1.838454 0.000000 16 H 5.020826 2.913925 1.833492 4.442898 4.155100 17 S 6.792049 5.290755 2.954663 2.598158 2.644106 18 O 7.489768 5.993785 3.972880 3.606845 2.929731 19 O 7.534432 6.006581 3.258939 2.822684 3.598601 16 17 18 19 16 H 0.000000 17 S 3.051151 0.000000 18 O 3.434530 1.419259 0.000000 19 O 3.999060 1.419985 2.562917 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 0.976535 -0.786381 -0.037666 2 6 0 0.821515 0.628079 -0.050495 3 6 0 1.991365 1.423770 -0.008321 4 6 0 3.266308 0.869559 0.029696 5 6 0 3.413975 -0.521165 0.042324 6 6 0 2.281672 -1.327915 0.016654 7 6 0 -0.095390 -1.738919 -0.050461 8 6 0 -0.416419 1.377227 -0.077961 9 1 0 1.884594 2.509471 -0.014868 10 1 0 4.143068 1.514663 0.048244 11 1 0 4.405800 -0.968545 0.070718 12 1 0 2.396682 -2.412427 0.029109 13 1 0 -0.497659 -2.115650 -0.968824 14 1 0 -0.759018 1.784512 -1.016418 15 1 0 -0.692312 1.917253 0.816024 16 1 0 -0.390630 -2.226666 0.858172 17 16 0 -2.318498 -0.012601 0.027051 18 8 0 -2.906923 0.065596 1.316213 19 8 0 -2.947067 0.016088 -1.245912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3273578 0.5326257 0.4796333 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 326.4113407579 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004270 -0.000748 -0.005513 Ang= 0.80 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) = 0.824388849754E-01 A.U. after 21 cycles NFock= 20 Conv=0.30D-08 -V/T= 1.0024 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=4.38D-01 Max=1.06D+01 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.13D-01 Max=1.39D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=3.05D-02 Max=5.92D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=9.33D-03 Max=1.45D-01 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.95D-03 Max=3.21D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=8.24D-04 Max=7.82D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.05D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=7.38D-05 Max=7.91D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=2.29D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 53 RMS=6.72D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 33 RMS=2.04D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 11 NonCon= 12 RMS=5.01D-07 Max=4.77D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.04D-07 Max=9.28D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 1 RMS=2.91D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 14 NonCon= 0 RMS=6.50D-09 Max=4.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 146.52 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. Calling FoFJK, ICntrl= 100127 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 0.000298343 -0.000807604 -0.001352486 2 6 0.000441674 0.002439112 -0.001659170 3 6 0.001141782 0.000131350 0.002032785 4 6 -0.000692287 0.000798053 0.000063281 5 6 -0.000620148 -0.000896453 0.000043888 6 6 0.001417974 0.000016111 0.002218016 7 6 -0.032564437 0.026949135 0.001824411 8 6 -0.042644866 -0.027734350 0.002285939 9 1 -0.000004208 -0.000032898 -0.000067300 10 1 0.000026713 -0.000005581 -0.000169661 11 1 0.000024246 0.000015258 -0.000156930 12 1 -0.000020801 0.000029082 -0.000070432 13 1 -0.000272311 0.000718674 -0.001014396 14 1 0.002028853 0.000967429 -0.000652550 15 1 0.003218272 0.003704067 -0.000865717 16 1 0.002130253 -0.003257411 -0.000069422 17 16 0.068006839 -0.004151840 -0.002633902 18 8 -0.000705009 0.000663826 0.000075268 19 8 -0.001210882 0.000454042 0.000168376 ------------------------------------------------------------------- Cartesian Forces: Max 0.068006839 RMS 0.012640847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041178464 RMS 0.005452165 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.05384 -0.01170 -0.00458 0.00279 0.00515 Eigenvalues --- 0.00623 0.01104 0.01220 0.01495 0.01733 Eigenvalues --- 0.02018 0.02385 0.02511 0.02609 0.02739 Eigenvalues --- 0.02808 0.02948 0.03014 0.03389 0.04000 Eigenvalues --- 0.04117 0.04849 0.05088 0.06080 0.08324 Eigenvalues --- 0.10022 0.10897 0.11181 0.11301 0.12326 Eigenvalues --- 0.14921 0.14990 0.16281 0.22936 0.25713 Eigenvalues --- 0.26004 0.26203 0.26496 0.27005 0.27253 Eigenvalues --- 0.27781 0.28105 0.38536 0.41540 0.48068 Eigenvalues --- 0.50736 0.51592 0.53221 0.53835 0.54537 Eigenvalues --- 0.68145 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A29 D22 1 -0.65853 -0.60195 0.18922 0.15670 -0.14156 D19 D12 A23 D9 A30 1 -0.12727 0.12322 0.11950 0.11095 0.10013 RFO step: Lambda0=3.210570923D-02 Lambda=-2.30056013D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.05701569 RMS(Int)= 0.00416249 Iteration 2 RMS(Cart)= 0.00544761 RMS(Int)= 0.00064945 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00064937 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68906 -0.00128 0.00000 0.00376 0.00370 2.69276 R2 2.67220 0.00065 0.00000 0.01337 0.01333 2.68553 R3 2.70997 -0.00036 0.00000 -0.02053 -0.02090 2.68907 R4 2.67478 0.00045 0.00000 0.01340 0.01340 2.68818 R5 2.73486 -0.00125 0.00000 -0.01643 -0.01611 2.71875 R6 2.62806 -0.00044 0.00000 -0.01136 -0.01133 2.61674 R7 2.06161 -0.00003 0.00000 0.00043 0.00043 2.06204 R8 2.64297 0.00101 0.00000 0.01134 0.01138 2.65435 R9 2.05729 0.00002 0.00000 0.00050 0.00050 2.05780 R10 2.62775 -0.00049 0.00000 -0.01193 -0.01193 2.61582 R11 2.05683 0.00001 0.00000 0.00018 0.00018 2.05701 R12 2.06106 -0.00003 0.00000 0.00015 0.00015 2.06121 R13 2.02398 0.00075 0.00000 -0.00026 -0.00026 2.02372 R14 2.02710 0.00076 0.00000 0.00398 0.00398 2.03109 R15 5.32098 -0.03715 0.00000 0.23644 0.23615 5.55713 R16 2.03877 0.00035 0.00000 -0.00055 -0.00055 2.03822 R17 2.04139 0.00045 0.00000 0.00381 0.00381 2.04520 R18 4.45613 -0.04118 0.00000 -0.01311 -0.01271 4.44342 R19 2.68201 0.00040 0.00000 -0.00111 -0.00111 2.68090 R20 2.68338 0.00042 0.00000 0.00058 0.00058 2.68396 A1 2.07323 0.00043 0.00000 -0.00035 -0.00020 2.07303 A2 2.18797 -0.00307 0.00000 -0.00516 -0.00609 2.18188 A3 2.02180 0.00263 0.00000 0.00504 0.00552 2.02732 A4 2.05836 0.00047 0.00000 -0.00580 -0.00592 2.05244 A5 2.22421 -0.00287 0.00000 0.00526 0.00512 2.22933 A6 2.00043 0.00239 0.00000 0.00007 0.00003 2.00046 A7 2.13470 -0.00063 0.00000 0.00337 0.00330 2.13800 A8 2.06960 0.00031 0.00000 -0.00628 -0.00629 2.06331 A9 2.07885 0.00032 0.00000 0.00278 0.00276 2.08161 A10 2.08668 0.00020 0.00000 0.00114 0.00113 2.08781 A11 2.09744 -0.00008 0.00000 0.00323 0.00323 2.10067 A12 2.09907 -0.00012 0.00000 -0.00437 -0.00437 2.09470 A13 2.08376 0.00016 0.00000 -0.00023 -0.00028 2.08348 A14 2.10037 -0.00011 0.00000 -0.00387 -0.00385 2.09652 A15 2.09905 -0.00006 0.00000 0.00410 0.00412 2.10318 A16 2.12950 -0.00064 0.00000 0.00148 0.00133 2.13082 A17 2.06982 0.00029 0.00000 -0.00562 -0.00558 2.06424 A18 2.08383 0.00034 0.00000 0.00402 0.00405 2.08787 A19 2.12002 0.00004 0.00000 0.02608 0.02213 2.14216 A20 2.09462 -0.00044 0.00000 -0.00949 -0.00955 2.08507 A21 1.75450 -0.00164 0.00000 -0.01245 -0.01276 1.74174 A22 2.05217 0.00015 0.00000 -0.00251 -0.00152 2.05065 A23 1.51348 0.00057 0.00000 -0.11470 -0.11401 1.39948 A24 1.60895 0.00245 0.00000 0.05493 0.05569 1.66464 A25 2.07551 -0.00081 0.00000 0.01743 0.01852 2.09403 A26 2.05051 -0.00124 0.00000 -0.01622 -0.01693 2.03358 A27 1.96496 -0.00058 0.00000 0.05354 0.05371 2.01867 A28 2.03761 -0.00003 0.00000 0.00063 0.00028 2.03789 A29 1.57589 0.00205 0.00000 -0.06384 -0.06343 1.51246 A30 1.62260 0.00280 0.00000 0.00465 0.00416 1.62676 A31 1.29041 0.00810 0.00000 -0.04538 -0.04570 1.24471 A32 1.96722 -0.00066 0.00000 0.04403 0.04389 2.01111 A33 1.91474 -0.00134 0.00000 -0.02199 -0.02355 1.89119 A34 1.92027 -0.00152 0.00000 0.01170 0.01204 1.93231 A35 1.88097 -0.00180 0.00000 -0.03288 -0.03307 1.84790 A36 2.25190 0.00051 0.00000 0.01258 0.01219 2.26409 D1 0.00037 -0.00003 0.00000 -0.00385 -0.00356 -0.00319 D2 -3.11970 0.00024 0.00000 0.02416 0.02472 -3.09499 D3 3.12042 -0.00031 0.00000 -0.03148 -0.03077 3.08964 D4 0.00034 -0.00003 0.00000 -0.00347 -0.00250 -0.00216 D5 -0.01307 -0.00017 0.00000 -0.01473 -0.01488 -0.02796 D6 3.13870 -0.00003 0.00000 -0.00102 -0.00108 3.13762 D7 -3.13514 0.00015 0.00000 0.01043 0.01008 -3.12506 D8 0.01663 0.00028 0.00000 0.02413 0.02388 0.04052 D9 1.56917 -0.00062 0.00000 -0.17134 -0.17194 1.39723 D10 -1.77058 -0.00207 0.00000 -0.08746 -0.08721 -1.85779 D11 -0.04705 -0.00029 0.00000 -0.03249 -0.03168 -0.07874 D12 -1.59340 -0.00091 0.00000 -0.19830 -0.19857 -1.79198 D13 1.35003 -0.00237 0.00000 -0.11442 -0.11384 1.23619 D14 3.07356 -0.00058 0.00000 -0.05945 -0.05832 3.01524 D15 0.01251 0.00022 0.00000 0.02003 0.01982 0.03233 D16 -3.13865 0.00005 0.00000 0.00449 0.00446 -3.13420 D17 3.13531 -0.00009 0.00000 -0.00435 -0.00471 3.13061 D18 -0.01585 -0.00026 0.00000 -0.01989 -0.02007 -0.03592 D19 -1.74978 -0.00121 0.00000 0.08637 0.08616 -1.66363 D20 1.91351 0.00299 0.00000 0.08264 0.08254 1.99605 D21 0.05934 0.00055 0.00000 0.05073 0.05172 0.11106 D22 1.41272 -0.00092 0.00000 0.11365 0.11378 1.52651 D23 -1.20717 0.00328 0.00000 0.10993 0.11017 -1.09700 D24 -3.06134 0.00084 0.00000 0.07801 0.07935 -2.98199 D25 -0.01285 -0.00019 0.00000 -0.01765 -0.01768 -0.03053 D26 3.12743 -0.00022 0.00000 -0.02114 -0.02110 3.10633 D27 3.13836 -0.00003 0.00000 -0.00199 -0.00212 3.13624 D28 -0.00454 -0.00006 0.00000 -0.00547 -0.00554 -0.01008 D29 -0.00003 -0.00001 0.00000 -0.00138 -0.00129 -0.00132 D30 3.14023 -0.00002 0.00000 -0.00332 -0.00331 3.13692 D31 -3.14032 0.00002 0.00000 0.00210 0.00211 -3.13820 D32 -0.00005 0.00001 0.00000 0.00016 0.00010 0.00004 D33 0.01301 0.00020 0.00000 0.01755 0.01754 0.03055 D34 -3.13885 0.00006 0.00000 0.00369 0.00350 -3.13535 D35 -3.12725 0.00020 0.00000 0.01950 0.01957 -3.10769 D36 0.00408 0.00006 0.00000 0.00564 0.00553 0.00961 D37 0.05263 0.00068 0.00000 0.03903 0.03832 0.09095 D38 -1.78712 -0.00065 0.00000 0.05034 0.05108 -1.73604 D39 1.85987 0.00143 0.00000 -0.00553 -0.00486 1.85501 D40 -2.06639 0.00061 0.00000 0.03400 0.03140 -2.03499 D41 2.37704 -0.00072 0.00000 0.04531 0.04417 2.42121 D42 -0.25915 0.00136 0.00000 -0.01056 -0.01178 -0.27093 D43 2.16586 0.00056 0.00000 0.04049 0.03997 2.20582 D44 0.32610 -0.00077 0.00000 0.05180 0.05273 0.37883 D45 -2.31009 0.00131 0.00000 -0.00407 -0.00321 -2.31330 D46 -0.05496 -0.00074 0.00000 -0.04333 -0.04320 -0.09816 D47 1.84443 0.00115 0.00000 -0.01093 -0.01085 1.83358 D48 -1.90559 -0.00170 0.00000 -0.01524 -0.01550 -1.92109 D49 2.06953 -0.00079 0.00000 -0.04124 -0.04154 2.02800 D50 -2.31425 0.00110 0.00000 -0.00884 -0.00919 -2.32345 D51 0.21891 -0.00175 0.00000 -0.01314 -0.01384 0.20507 D52 -2.17507 -0.00060 0.00000 -0.04434 -0.04425 -2.21931 D53 -0.27567 0.00128 0.00000 -0.01193 -0.01190 -0.28757 D54 2.25750 -0.00157 0.00000 -0.01624 -0.01655 2.24095 Item Value Threshold Converged? Maximum Force 0.041178 0.000450 NO RMS Force 0.005452 0.000300 NO Maximum Displacement 0.213310 0.001800 NO RMS Displacement 0.059489 0.001200 NO Predicted change in Energy= 4.511753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919112 -0.824160 -0.069173 2 6 0 0.826233 0.597755 -0.067582 3 6 0 2.038425 1.337207 0.018316 4 6 0 3.280708 0.726996 0.060947 5 6 0 3.366089 -0.675018 0.056088 6 6 0 2.204108 -1.425880 0.010240 7 6 0 -0.190519 -1.714814 -0.088327 8 6 0 -0.366412 1.402172 -0.086860 9 1 0 1.978650 2.426715 0.027432 10 1 0 4.188240 1.327918 0.093638 11 1 0 4.338587 -1.163174 0.085001 12 1 0 2.265411 -2.514899 0.012212 13 1 0 -0.725680 -1.954067 -0.984544 14 1 0 -0.748314 1.777433 -1.023164 15 1 0 -0.559224 2.001562 0.793407 16 1 0 -0.450958 -2.254230 0.804089 17 16 0 -2.392159 0.224613 0.109539 18 8 0 -2.941938 0.384937 1.407487 19 8 0 -3.020946 0.318627 -1.160508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424946 0.000000 3 C 2.435575 1.422525 0.000000 4 C 2.828454 2.461233 1.384717 0.000000 5 C 2.454716 2.843610 2.411052 1.404620 0.000000 6 C 1.421122 2.449427 2.768062 2.407595 1.384231 7 C 1.422994 2.526300 3.780793 4.246661 3.708300 8 C 2.570883 1.438702 2.408013 3.712034 4.273959 9 H 3.420547 2.163837 1.091185 2.141383 3.398023 10 H 3.917288 3.444157 2.151154 1.088940 2.165432 11 H 3.439696 3.932020 3.398102 2.166202 1.088524 12 H 2.162809 3.430192 3.858793 3.397512 2.144430 13 H 2.195434 3.124267 4.413444 4.932777 4.411514 14 H 3.233990 2.187230 3.007390 4.302526 4.909951 15 H 3.303669 2.152085 2.791042 4.111702 4.807890 16 H 2.164435 3.244201 4.439920 4.833766 4.198007 17 S 3.477985 3.244789 4.569055 5.695276 5.828346 18 O 4.306989 4.052189 5.257436 6.375853 6.537660 19 O 4.245119 4.009138 5.293805 6.431917 6.577360 6 7 8 9 10 6 C 0.000000 7 C 2.414008 0.000000 8 C 3.822942 3.121946 0.000000 9 H 3.859225 4.676640 2.561653 0.000000 10 H 3.395164 5.335247 4.558832 2.468608 0.000000 11 H 2.151884 4.565868 5.361675 4.296501 2.495640 12 H 1.090745 2.584924 4.720144 4.949951 4.297808 13 H 3.138826 1.070907 3.492742 5.246784 6.006705 14 H 4.477268 3.657984 1.078579 2.993602 5.081228 15 H 4.471768 3.837298 1.082273 2.684824 4.845811 16 H 2.892358 1.074804 3.764335 5.330801 5.904124 17 S 4.884635 2.940706 2.351355 4.894892 6.672270 18 O 5.631443 3.770508 3.146613 5.503235 7.311283 19 O 5.631620 3.646337 3.061591 5.554386 7.386739 11 12 13 14 15 11 H 0.000000 12 H 2.475989 0.000000 13 H 5.236052 3.202292 0.000000 14 H 5.979278 5.345901 3.731768 0.000000 15 H 5.874176 5.383981 4.340025 1.840087 0.000000 16 H 4.964598 2.841421 1.834333 4.436392 4.257182 17 S 6.872372 5.404383 2.953103 2.529128 2.642891 18 O 7.559873 6.121465 4.013048 3.557962 2.944129 19 O 7.609846 6.111441 3.234865 2.704040 3.565127 16 17 18 19 16 H 0.000000 17 S 3.224178 0.000000 18 O 3.678896 1.418672 0.000000 19 O 4.133288 1.420292 2.570065 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 1.023579 -0.809521 -0.067006 2 6 0 0.819153 0.600297 -0.100071 3 6 0 1.968290 1.434860 -0.019039 4 6 0 3.254095 0.925707 0.051030 5 6 0 3.449523 -0.464944 0.080279 6 6 0 2.350842 -1.306002 0.040078 7 6 0 -0.012252 -1.785161 -0.076662 8 6 0 -0.432733 1.307449 -0.150876 9 1 0 1.822911 2.516178 -0.036361 10 1 0 4.111088 1.596955 0.078968 11 1 0 4.456970 -0.874054 0.130920 12 1 0 2.497569 -2.386460 0.068490 13 1 0 -0.515880 -2.086260 -0.972509 14 1 0 -0.831422 1.629966 -1.099751 15 1 0 -0.682893 1.909662 0.712879 16 1 0 -0.240416 -2.322965 0.825509 17 16 0 -2.361861 -0.021502 0.052161 18 8 0 -2.938463 0.124482 1.340125 19 8 0 -2.980431 -0.006368 -1.226265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3203085 0.5217996 0.4712068 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 325.5874033741 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.008166 -0.000385 -0.005386 Ang= 1.12 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) = 0.864844344555E-01 A.U. after 21 cycles NFock= 20 Conv=0.55D-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 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=4.42D-01 Max=1.06D+01 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.15D-01 Max=1.37D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=3.64D-02 Max=7.17D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.21D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=3.11D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=8.04D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.21D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=8.18D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=2.17D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 56 RMS=5.90D-06 Max=6.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 33 RMS=2.01D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 11 NonCon= 11 RMS=5.61D-07 Max=5.07D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.60D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 13 NonCon= 2 RMS=4.58D-08 Max=4.40D-07 NDo= 60 LinEq1: Iter= 14 NonCon= 1 RMS=1.01D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 15 NonCon= 0 RMS=2.52D-09 Max=2.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 15 iterations. Isotropic polarizability for W= 0.000000 152.77 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. Calling FoFJK, ICntrl= 100127 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 -0.005564510 -0.003443212 -0.004396454 2 6 -0.004322436 0.004479016 -0.005329449 3 6 0.004766433 0.000556073 0.006180466 4 6 -0.002620522 0.004237846 0.000112494 5 6 -0.002235268 -0.004690482 0.000096552 6 6 0.005570700 0.000001923 0.006590651 7 6 -0.019250847 0.020935107 0.002568076 8 6 -0.027874795 -0.019945350 0.003080835 9 1 -0.000061528 0.000028776 -0.000153260 10 1 0.000125462 -0.000042406 -0.000472205 11 1 0.000111536 0.000075917 -0.000437208 12 1 -0.000095602 -0.000041572 -0.000217722 13 1 -0.003283262 0.004627622 -0.000012964 14 1 0.000087266 -0.001995709 -0.001106940 15 1 0.003964746 0.005848557 -0.002443038 16 1 0.004060336 -0.006689869 -0.002158877 17 16 0.048137455 -0.005300314 -0.002185231 18 8 -0.000235248 0.000986379 0.000321814 19 8 -0.001279916 0.000371697 -0.000037541 ------------------------------------------------------------------- Cartesian Forces: Max 0.048137455 RMS 0.009204645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028331692 RMS 0.004084134 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.06906 -0.01061 -0.00277 0.00194 0.00414 Eigenvalues --- 0.00542 0.01065 0.01199 0.01321 0.01700 Eigenvalues --- 0.01827 0.01976 0.02336 0.02533 0.02646 Eigenvalues --- 0.02728 0.02809 0.02961 0.03224 0.03926 Eigenvalues --- 0.04122 0.04701 0.04988 0.06390 0.08659 Eigenvalues --- 0.09893 0.10904 0.11129 0.11292 0.12120 Eigenvalues --- 0.14896 0.14933 0.16255 0.24002 0.25671 Eigenvalues --- 0.25974 0.26188 0.26383 0.26961 0.27146 Eigenvalues --- 0.27794 0.28083 0.35760 0.41404 0.48555 Eigenvalues --- 0.50773 0.51933 0.52730 0.53570 0.55846 Eigenvalues --- 0.68083 Eigenvectors required to have negative eigenvalues: R18 R15 D22 A29 D19 1 0.60451 0.52305 0.22368 -0.19632 0.19037 D12 A31 D9 A23 D13 1 -0.18868 -0.16592 -0.16204 -0.15481 -0.12405 RFO step: Lambda0=9.037072960D-03 Lambda=-3.58704248D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.07035835 RMS(Int)= 0.00611472 Iteration 2 RMS(Cart)= 0.00622059 RMS(Int)= 0.00125313 Iteration 3 RMS(Cart)= 0.00006671 RMS(Int)= 0.00125138 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00125138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69276 0.00146 0.00000 0.00195 0.00199 2.69475 R2 2.68553 0.00353 0.00000 0.04881 0.04877 2.73430 R3 2.68907 -0.00362 0.00000 -0.04309 -0.04338 2.64569 R4 2.68818 0.00298 0.00000 0.04320 0.04319 2.73137 R5 2.71875 -0.00390 0.00000 -0.03228 -0.03188 2.68687 R6 2.61674 -0.00223 0.00000 -0.03597 -0.03594 2.58080 R7 2.06204 0.00003 0.00000 0.00054 0.00054 2.06258 R8 2.65435 0.00374 0.00000 0.04182 0.04188 2.69623 R9 2.05780 0.00007 0.00000 0.00082 0.00082 2.05862 R10 2.61582 -0.00248 0.00000 -0.03827 -0.03824 2.57757 R11 2.05701 0.00005 0.00000 0.00067 0.00067 2.05768 R12 2.06121 0.00004 0.00000 0.00037 0.00037 2.06158 R13 2.02372 0.00062 0.00000 0.00273 0.00273 2.02645 R14 2.03109 0.00058 0.00000 0.00750 0.00750 2.03859 R15 5.55713 -0.02620 0.00000 0.01996 0.01961 5.57674 R16 2.03822 0.00024 0.00000 0.00412 0.00412 2.04234 R17 2.04520 0.00055 0.00000 0.01127 0.01127 2.05647 R18 4.44342 -0.02833 0.00000 -0.14313 -0.14282 4.30060 R19 2.68090 0.00050 0.00000 0.00282 0.00282 2.68372 R20 2.68396 0.00062 0.00000 0.00575 0.00575 2.68971 A1 2.07303 -0.00023 0.00000 -0.00607 -0.00591 2.06712 A2 2.18188 -0.00128 0.00000 0.01044 0.00908 2.19096 A3 2.02732 0.00148 0.00000 -0.00581 -0.00511 2.02221 A4 2.05244 -0.00001 0.00000 -0.00494 -0.00506 2.04737 A5 2.22933 -0.00161 0.00000 0.00557 0.00500 2.23433 A6 2.00046 0.00159 0.00000 -0.00216 -0.00209 1.99837 A7 2.13800 -0.00048 0.00000 0.00179 0.00163 2.13963 A8 2.06331 0.00016 0.00000 -0.01390 -0.01389 2.04942 A9 2.08161 0.00031 0.00000 0.01169 0.01169 2.09330 A10 2.08781 0.00059 0.00000 0.00349 0.00344 2.09124 A11 2.10067 -0.00019 0.00000 0.01147 0.01149 2.11216 A12 2.09470 -0.00039 0.00000 -0.01497 -0.01495 2.07975 A13 2.08348 0.00054 0.00000 0.00272 0.00267 2.08615 A14 2.09652 -0.00038 0.00000 -0.01504 -0.01501 2.08151 A15 2.10318 -0.00016 0.00000 0.01232 0.01234 2.11552 A16 2.13082 -0.00044 0.00000 0.00180 0.00157 2.13239 A17 2.06424 0.00010 0.00000 -0.01545 -0.01538 2.04886 A18 2.08787 0.00033 0.00000 0.01334 0.01338 2.10126 A19 2.14216 0.00037 0.00000 0.02946 0.02249 2.16464 A20 2.08507 -0.00056 0.00000 -0.01442 -0.01390 2.07116 A21 1.74174 -0.00172 0.00000 -0.03933 -0.03861 1.70313 A22 2.05065 0.00010 0.00000 -0.01223 -0.00612 2.04453 A23 1.39948 -0.00143 0.00000 -0.12685 -0.12484 1.27464 A24 1.66464 0.00413 0.00000 0.14522 0.14503 1.80968 A25 2.09403 -0.00028 0.00000 0.02076 0.02071 2.11474 A26 2.03358 -0.00132 0.00000 -0.02781 -0.02863 2.00495 A27 2.01867 -0.00114 0.00000 0.00277 0.00239 2.02106 A28 2.03789 -0.00004 0.00000 -0.01728 -0.01727 2.02062 A29 1.51246 0.00117 0.00000 -0.02302 -0.02213 1.49033 A30 1.62676 0.00342 0.00000 0.06697 0.06680 1.69356 A31 1.24471 0.00551 0.00000 0.01083 0.00947 1.25418 A32 2.01111 0.00047 0.00000 0.05347 0.05372 2.06484 A33 1.89119 -0.00148 0.00000 -0.03864 -0.03871 1.85248 A34 1.93231 -0.00076 0.00000 0.00983 0.00875 1.94106 A35 1.84790 -0.00171 0.00000 -0.03405 -0.03333 1.81457 A36 2.26409 0.00025 0.00000 -0.00220 -0.00250 2.26159 D1 -0.00319 -0.00018 0.00000 -0.00877 -0.00850 -0.01170 D2 -3.09499 0.00065 0.00000 0.03115 0.03164 -3.06335 D3 3.08964 -0.00097 0.00000 -0.04572 -0.04508 3.04456 D4 -0.00216 -0.00014 0.00000 -0.00580 -0.00494 -0.00710 D5 -0.02796 -0.00039 0.00000 -0.01657 -0.01657 -0.04453 D6 3.13762 -0.00003 0.00000 -0.00127 -0.00125 3.13637 D7 -3.12506 0.00041 0.00000 0.01669 0.01610 -3.10896 D8 0.04052 0.00077 0.00000 0.03198 0.03142 0.07193 D9 1.39723 -0.00366 0.00000 -0.21310 -0.21368 1.18355 D10 -1.85779 -0.00458 0.00000 -0.18401 -0.18373 -2.04152 D11 -0.07874 -0.00090 0.00000 -0.04018 -0.03992 -0.11866 D12 -1.79198 -0.00448 0.00000 -0.24920 -0.24945 -2.04143 D13 1.23619 -0.00540 0.00000 -0.22011 -0.21951 1.01668 D14 3.01524 -0.00172 0.00000 -0.07628 -0.07570 2.93954 D15 0.03233 0.00064 0.00000 0.02898 0.02870 0.06102 D16 -3.13420 0.00016 0.00000 0.00954 0.00955 -3.12465 D17 3.13061 -0.00017 0.00000 -0.00551 -0.00583 3.12478 D18 -0.03592 -0.00065 0.00000 -0.02494 -0.02497 -0.06089 D19 -1.66363 0.00103 0.00000 0.08427 0.08457 -1.57906 D20 1.99605 0.00440 0.00000 0.13929 0.13900 2.13505 D21 0.11106 0.00161 0.00000 0.06879 0.06983 0.18088 D22 1.52651 0.00188 0.00000 0.12326 0.12384 1.65035 D23 -1.09700 0.00525 0.00000 0.17828 0.17827 -0.91873 D24 -2.98199 0.00246 0.00000 0.10778 0.10910 -2.87289 D25 -0.03053 -0.00054 0.00000 -0.02379 -0.02378 -0.05431 D26 3.10633 -0.00064 0.00000 -0.02726 -0.02726 3.07907 D27 3.13624 -0.00006 0.00000 -0.00380 -0.00381 3.13243 D28 -0.01008 -0.00015 0.00000 -0.00728 -0.00729 -0.01737 D29 -0.00132 -0.00005 0.00000 -0.00254 -0.00244 -0.00376 D30 3.13692 -0.00007 0.00000 -0.00289 -0.00293 3.13399 D31 -3.13820 0.00004 0.00000 0.00085 0.00091 -3.13729 D32 0.00004 0.00002 0.00000 0.00050 0.00042 0.00046 D33 0.03055 0.00052 0.00000 0.02271 0.02263 0.05318 D34 -3.13535 0.00016 0.00000 0.00682 0.00648 -3.12887 D35 -3.10769 0.00055 0.00000 0.02311 0.02319 -3.08449 D36 0.00961 0.00018 0.00000 0.00723 0.00704 0.01664 D37 0.09095 0.00146 0.00000 0.05083 0.05134 0.14229 D38 -1.73604 0.00022 0.00000 0.04751 0.04861 -1.68743 D39 1.85501 0.00151 0.00000 0.02746 0.02851 1.88352 D40 -2.03499 0.00106 0.00000 0.02915 0.02464 -2.01035 D41 2.42121 -0.00018 0.00000 0.02584 0.02191 2.44311 D42 -0.27093 0.00111 0.00000 0.00579 0.00180 -0.26912 D43 2.20582 0.00158 0.00000 0.06501 0.06651 2.27233 D44 0.37883 0.00035 0.00000 0.06169 0.06377 0.44261 D45 -2.31330 0.00164 0.00000 0.04164 0.04367 -2.26963 D46 -0.09816 -0.00162 0.00000 -0.05743 -0.05783 -0.15600 D47 1.83358 0.00058 0.00000 0.00176 0.00158 1.83516 D48 -1.92109 -0.00163 0.00000 -0.02750 -0.02745 -1.94854 D49 2.02800 -0.00157 0.00000 -0.04545 -0.04550 1.98250 D50 -2.32345 0.00063 0.00000 0.01374 0.01391 -2.30953 D51 0.20507 -0.00159 0.00000 -0.01552 -0.01511 0.18996 D52 -2.21931 -0.00170 0.00000 -0.06604 -0.06655 -2.28586 D53 -0.28757 0.00049 0.00000 -0.00684 -0.00714 -0.29471 D54 2.24095 -0.00172 0.00000 -0.03610 -0.03617 2.20478 Item Value Threshold Converged? Maximum Force 0.028332 0.000450 NO RMS Force 0.004084 0.000300 NO Maximum Displacement 0.269969 0.001800 NO RMS Displacement 0.073674 0.001200 NO Predicted change in Energy=-1.568574D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900145 -0.839852 -0.114646 2 6 0 0.795986 0.582338 -0.113891 3 6 0 2.019775 1.336718 0.035706 4 6 0 3.247200 0.741691 0.102832 5 6 0 3.347295 -0.681531 0.091541 6 6 0 2.212462 -1.434678 0.018054 7 6 0 -0.176493 -1.734532 -0.137219 8 6 0 -0.384746 1.373933 -0.143148 9 1 0 1.940431 2.425164 0.052854 10 1 0 4.157604 1.337426 0.157587 11 1 0 4.330894 -1.146297 0.138246 12 1 0 2.271853 -2.524001 0.020428 13 1 0 -0.836458 -1.858220 -0.973333 14 1 0 -0.820529 1.693951 -1.078948 15 1 0 -0.493108 2.065316 0.690222 16 1 0 -0.316516 -2.397091 0.702521 17 16 0 -2.338601 0.250177 0.171174 18 8 0 -2.860596 0.480776 1.471642 19 8 0 -2.987184 0.328408 -1.093383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426000 0.000000 3 C 2.452271 1.445381 0.000000 4 C 2.838528 2.465930 1.365699 0.000000 5 C 2.460919 2.854601 2.416352 1.426782 0.000000 6 C 1.446929 2.468232 2.778143 2.411318 1.363993 7 C 1.400040 2.512797 3.779692 4.232136 3.684865 8 C 2.559805 1.421833 2.411451 3.694762 4.267100 9 H 3.430828 2.175675 1.091469 2.131719 3.410618 10 H 3.927556 3.456057 2.141301 1.089374 2.176500 11 H 3.453680 3.943010 3.393693 2.177188 1.088878 12 H 2.176277 3.441739 3.868970 3.409228 2.134556 13 H 2.188654 3.059386 4.402710 4.959227 4.474634 14 H 3.211037 2.186353 3.072034 4.341638 4.937987 15 H 3.320989 2.123108 2.697004 4.010850 4.759442 16 H 2.138462 3.283472 4.454686 4.786612 4.091449 17 S 3.429188 3.165001 4.493814 5.607801 5.762277 18 O 4.289935 3.986832 5.158737 6.264734 6.464793 19 O 4.175415 3.916155 5.230791 6.361547 6.523010 6 7 8 9 10 6 C 0.000000 7 C 2.412701 0.000000 8 C 3.828808 3.115439 0.000000 9 H 3.869573 4.671249 2.559287 0.000000 10 H 3.389338 5.320549 4.552441 2.471841 0.000000 11 H 2.141347 4.553948 5.354251 4.298481 2.489836 12 H 1.090943 2.577307 4.719975 4.960355 4.299476 13 H 3.233906 1.072352 3.367501 5.206875 6.035876 14 H 4.493414 3.613327 1.080759 3.072221 5.141783 15 H 4.474582 3.901762 1.088236 2.541228 4.737367 16 H 2.791140 1.078774 3.865286 5.363769 5.853318 17 S 4.855343 2.951082 2.275780 4.801529 6.586576 18 O 5.614072 3.834114 3.087897 5.370611 7.191365 19 O 5.601793 3.615239 2.961208 5.476462 7.323322 11 12 13 14 15 11 H 0.000000 12 H 2.480242 0.000000 13 H 5.333289 3.330529 0.000000 14 H 6.007140 5.344396 3.553777 0.000000 15 H 5.821524 5.399580 4.275446 1.837139 0.000000 16 H 4.845752 2.679741 1.835540 4.490466 4.465917 17 S 6.814205 5.382850 2.830489 2.439638 2.640073 18 O 7.492853 6.121825 3.942834 3.484132 2.954045 19 O 7.566105 6.085580 3.069426 2.561116 3.523991 16 17 18 19 16 H 0.000000 17 S 3.373305 0.000000 18 O 3.917399 1.420166 0.000000 19 O 4.217355 1.423336 2.572662 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 1.007040 -0.826772 -0.103866 2 6 0 0.773350 0.578351 -0.170897 3 6 0 1.920216 1.448237 -0.040049 4 6 0 3.195491 0.972446 0.071448 5 6 0 3.425417 -0.434554 0.127949 6 6 0 2.365651 -1.291579 0.074272 7 6 0 0.017243 -1.816920 -0.099293 8 6 0 -0.474074 1.255686 -0.253109 9 1 0 1.741441 2.524405 -0.074795 10 1 0 4.046522 1.651371 0.110711 11 1 0 4.446385 -0.804154 0.209657 12 1 0 2.524292 -2.369574 0.128286 13 1 0 -0.613654 -2.038556 -0.937616 14 1 0 -0.920535 1.491555 -1.208660 15 1 0 -0.659998 1.971125 0.545538 16 1 0 -0.076585 -2.450905 0.768470 17 16 0 -2.322345 -0.027895 0.086728 18 8 0 -2.886318 0.212216 1.367803 19 8 0 -2.952728 -0.067005 -1.188800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2966276 0.5338472 0.4807874 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 326.6148126760 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013768 -0.001464 -0.003717 Ang= 1.64 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) = 0.715653282880E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 1.0021 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=4.16D-01 Max=7.82D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.25D-02 Max=1.36D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.54D-02 Max=3.95D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.37D-03 Max=8.55D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.09D-03 Max=2.04D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.12D-04 Max=6.13D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.14D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.72D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.67D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 52 RMS=4.32D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=1.14D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 11 NonCon= 7 RMS=3.30D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=8.16D-08 Max=6.99D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 2 RMS=2.25D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 14 NonCon= 0 RMS=6.16D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 149.62 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. Calling FoFJK, ICntrl= 100127 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 -0.004879340 -0.008074819 -0.005974248 2 6 -0.004034199 0.008420611 -0.007483628 3 6 0.000876653 0.000878942 0.008871735 4 6 0.000127844 0.002086780 0.000109127 5 6 0.000414387 -0.002066785 0.000279411 6 6 0.001669504 -0.000818769 0.009226419 7 6 -0.011186060 0.017305175 0.002757502 8 6 -0.014506412 -0.012791156 0.003492580 9 1 -0.000296263 0.000038735 -0.000086169 10 1 0.000304059 -0.000305210 -0.000470028 11 1 0.000274704 0.000366753 -0.000430500 12 1 -0.000355859 -0.000071825 -0.000264416 13 1 -0.005742153 0.006901661 0.002802674 14 1 -0.001730837 -0.004188347 -0.001354882 15 1 0.003418198 0.007561530 -0.004960712 16 1 0.004664499 -0.009439592 -0.006190452 17 16 0.032831535 -0.006870805 -0.000631173 18 8 0.000043627 0.001205007 0.000400570 19 8 -0.001893887 -0.000137886 -0.000093809 ------------------------------------------------------------------- Cartesian Forces: Max 0.032831535 RMS 0.006945159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019326027 RMS 0.003368637 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06986 -0.00271 0.00116 0.00174 0.00450 Eigenvalues --- 0.00754 0.00978 0.01134 0.01318 0.01554 Eigenvalues --- 0.01796 0.02023 0.02300 0.02391 0.02712 Eigenvalues --- 0.02791 0.02919 0.02984 0.03089 0.03879 Eigenvalues --- 0.04108 0.04669 0.05543 0.07214 0.09632 Eigenvalues --- 0.10147 0.10915 0.11242 0.11297 0.12178 Eigenvalues --- 0.14864 0.14944 0.16537 0.25509 0.25921 Eigenvalues --- 0.26058 0.26210 0.26326 0.27147 0.27593 Eigenvalues --- 0.28031 0.29731 0.34172 0.39799 0.46298 Eigenvalues --- 0.50301 0.51841 0.52591 0.55997 0.60832 Eigenvalues --- 0.69420 Eigenvectors required to have negative eigenvalues: R18 R15 D22 A29 D19 1 -0.61449 -0.49254 -0.23995 0.21624 -0.21035 D12 A31 D9 A23 R5 1 0.17115 0.15759 0.14994 0.14557 0.12312 RFO step: Lambda0=2.033213394D-03 Lambda=-3.03493780D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.07190024 RMS(Int)= 0.00581487 Iteration 2 RMS(Cart)= 0.00760857 RMS(Int)= 0.00066862 Iteration 3 RMS(Cart)= 0.00001696 RMS(Int)= 0.00066851 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69475 0.00541 0.00000 0.02169 0.02134 2.71609 R2 2.73430 0.00248 0.00000 0.02225 0.02217 2.75647 R3 2.64569 -0.00391 0.00000 -0.02909 -0.02917 2.61652 R4 2.73137 0.00196 0.00000 0.01880 0.01875 2.75012 R5 2.68687 -0.00419 0.00000 -0.03365 -0.03380 2.65307 R6 2.58080 0.00087 0.00000 -0.01268 -0.01257 2.56822 R7 2.06258 0.00006 0.00000 -0.00007 -0.00007 2.06251 R8 2.69623 0.00256 0.00000 0.01912 0.01926 2.71549 R9 2.05862 0.00006 0.00000 0.00006 0.00006 2.05868 R10 2.57757 0.00088 0.00000 -0.01286 -0.01283 2.56475 R11 2.05768 0.00007 0.00000 0.00025 0.00025 2.05793 R12 2.06158 0.00005 0.00000 0.00009 0.00009 2.06167 R13 2.02645 0.00055 0.00000 0.00287 0.00287 2.02932 R14 2.03859 0.00037 0.00000 0.00554 0.00554 2.04413 R15 5.57674 -0.01933 0.00000 -0.24786 -0.24755 5.32919 R16 2.04234 0.00063 0.00000 0.00224 0.00224 2.04457 R17 2.05647 0.00066 0.00000 0.00325 0.00325 2.05972 R18 4.30060 -0.01661 0.00000 0.00592 0.00581 4.30641 R19 2.68372 0.00055 0.00000 0.00000 0.00000 2.68372 R20 2.68971 0.00094 0.00000 0.00285 0.00285 2.69256 A1 2.06712 -0.00057 0.00000 -0.00842 -0.00816 2.05896 A2 2.19096 -0.00031 0.00000 0.00449 0.00339 2.19435 A3 2.02221 0.00080 0.00000 0.00217 0.00270 2.02491 A4 2.04737 -0.00007 0.00000 -0.00098 -0.00093 2.04645 A5 2.23433 -0.00119 0.00000 -0.01324 -0.01449 2.21983 A6 1.99837 0.00117 0.00000 0.01260 0.01362 2.01200 A7 2.13963 -0.00032 0.00000 0.00043 0.00022 2.13985 A8 2.04942 -0.00017 0.00000 -0.00704 -0.00694 2.04247 A9 2.09330 0.00047 0.00000 0.00628 0.00635 2.09965 A10 2.09124 0.00057 0.00000 0.00216 0.00220 2.09344 A11 2.11216 0.00013 0.00000 0.00589 0.00587 2.11803 A12 2.07975 -0.00071 0.00000 -0.00805 -0.00807 2.07168 A13 2.08615 0.00055 0.00000 0.00311 0.00307 2.08923 A14 2.08151 -0.00072 0.00000 -0.00859 -0.00857 2.07293 A15 2.11552 0.00017 0.00000 0.00548 0.00550 2.12102 A16 2.13239 -0.00023 0.00000 0.00275 0.00254 2.13493 A17 2.04886 -0.00030 0.00000 -0.00807 -0.00798 2.04088 A18 2.10126 0.00052 0.00000 0.00513 0.00525 2.10651 A19 2.16464 0.00073 0.00000 0.02113 0.02087 2.18552 A20 2.07116 -0.00048 0.00000 -0.00886 -0.00999 2.06117 A21 1.70313 -0.00151 0.00000 0.00985 0.00859 1.71172 A22 2.04453 -0.00030 0.00000 -0.01400 -0.01280 2.03173 A23 1.27464 -0.00285 0.00000 -0.05049 -0.04858 1.22606 A24 1.80968 0.00531 0.00000 0.06587 0.06541 1.87508 A25 2.11474 0.00019 0.00000 0.02872 0.02719 2.14193 A26 2.00495 -0.00064 0.00000 0.00639 0.00700 2.01195 A27 2.02106 -0.00245 0.00000 -0.05803 -0.05829 1.96277 A28 2.02062 -0.00067 0.00000 -0.01423 -0.01407 2.00656 A29 1.49033 0.00100 0.00000 -0.02545 -0.02564 1.46469 A30 1.69356 0.00360 0.00000 0.04591 0.04739 1.74096 A31 1.25418 0.00478 0.00000 0.03653 0.03511 1.28929 A32 2.06484 0.00136 0.00000 0.03520 0.03444 2.09928 A33 1.85248 -0.00211 0.00000 -0.05046 -0.05028 1.80220 A34 1.94106 -0.00038 0.00000 0.02552 0.02501 1.96607 A35 1.81457 -0.00168 0.00000 -0.02425 -0.02376 1.79082 A36 2.26159 0.00003 0.00000 -0.00236 -0.00233 2.25926 D1 -0.01170 -0.00036 0.00000 -0.00443 -0.00500 -0.01669 D2 -3.06335 0.00087 0.00000 0.01818 0.01706 -3.04629 D3 3.04456 -0.00163 0.00000 -0.03038 -0.03132 3.01324 D4 -0.00710 -0.00040 0.00000 -0.00776 -0.00926 -0.01636 D5 -0.04453 -0.00038 0.00000 -0.00673 -0.00637 -0.05090 D6 3.13637 -0.00009 0.00000 -0.00135 -0.00129 3.13508 D7 -3.10896 0.00081 0.00000 0.01656 0.01730 -3.09166 D8 0.07193 0.00110 0.00000 0.02194 0.02239 0.09432 D9 1.18355 -0.00609 0.00000 -0.11343 -0.11385 1.06970 D10 -2.04152 -0.00681 0.00000 -0.13956 -0.13920 -2.18072 D11 -0.11866 -0.00161 0.00000 -0.05799 -0.05917 -0.17783 D12 -2.04143 -0.00738 0.00000 -0.13925 -0.14020 -2.18163 D13 1.01668 -0.00811 0.00000 -0.16538 -0.16554 0.85114 D14 2.93954 -0.00290 0.00000 -0.08381 -0.08552 2.85403 D15 0.06102 0.00089 0.00000 0.01321 0.01364 0.07466 D16 -3.12465 0.00037 0.00000 0.00469 0.00488 -3.11977 D17 3.12478 -0.00028 0.00000 -0.00760 -0.00715 3.11763 D18 -0.06089 -0.00081 0.00000 -0.01613 -0.01591 -0.07680 D19 -1.57906 0.00312 0.00000 0.13929 0.13964 -1.43942 D20 2.13505 0.00538 0.00000 0.10648 0.10603 2.24108 D21 0.18088 0.00282 0.00000 0.08213 0.08026 0.26114 D22 1.65035 0.00437 0.00000 0.16192 0.16192 1.81227 D23 -0.91873 0.00663 0.00000 0.12911 0.12832 -0.79041 D24 -2.87289 0.00407 0.00000 0.10476 0.10254 -2.77035 D25 -0.05431 -0.00070 0.00000 -0.01084 -0.01089 -0.06521 D26 3.07907 -0.00073 0.00000 -0.01086 -0.01103 3.06804 D27 3.13243 -0.00015 0.00000 -0.00178 -0.00152 3.13091 D28 -0.01737 -0.00017 0.00000 -0.00180 -0.00166 -0.01903 D29 -0.00376 -0.00010 0.00000 -0.00094 -0.00116 -0.00492 D30 3.13399 -0.00001 0.00000 0.00006 0.00003 3.13402 D31 -3.13729 -0.00007 0.00000 -0.00099 -0.00109 -3.13839 D32 0.00046 0.00002 0.00000 0.00002 0.00009 0.00055 D33 0.05318 0.00064 0.00000 0.00987 0.00996 0.06313 D34 -3.12887 0.00033 0.00000 0.00404 0.00439 -3.12448 D35 -3.08449 0.00056 0.00000 0.00888 0.00877 -3.07573 D36 0.01664 0.00024 0.00000 0.00305 0.00320 0.01984 D37 0.14229 0.00241 0.00000 0.06915 0.07024 0.21254 D38 -1.68743 0.00086 0.00000 0.02946 0.02939 -1.65804 D39 1.88352 0.00233 0.00000 0.06592 0.06585 1.94937 D40 -2.01035 0.00111 0.00000 0.04768 0.04804 -1.96231 D41 2.44311 -0.00044 0.00000 0.00799 0.00719 2.45030 D42 -0.26912 0.00103 0.00000 0.04445 0.04365 -0.22547 D43 2.27233 0.00298 0.00000 0.08365 0.08516 2.35749 D44 0.44261 0.00143 0.00000 0.04396 0.04431 0.48691 D45 -2.26963 0.00290 0.00000 0.08042 0.08077 -2.18886 D46 -0.15600 -0.00266 0.00000 -0.07412 -0.07474 -0.23074 D47 1.83516 0.00022 0.00000 -0.03035 -0.03048 1.80468 D48 -1.94854 -0.00174 0.00000 -0.03365 -0.03394 -1.98248 D49 1.98250 -0.00244 0.00000 -0.06726 -0.06696 1.91554 D50 -2.30953 0.00044 0.00000 -0.02349 -0.02270 -2.33223 D51 0.18996 -0.00152 0.00000 -0.02679 -0.02616 0.16379 D52 -2.28586 -0.00312 0.00000 -0.08551 -0.08589 -2.37175 D53 -0.29471 -0.00024 0.00000 -0.04174 -0.04163 -0.33634 D54 2.20478 -0.00221 0.00000 -0.04503 -0.04510 2.15969 Item Value Threshold Converged? Maximum Force 0.019326 0.000450 NO RMS Force 0.003369 0.000300 NO Maximum Displacement 0.246990 0.001800 NO RMS Displacement 0.075028 0.001200 NO Predicted change in Energy=-1.614809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872500 -0.819662 -0.156602 2 6 0 0.790469 0.615288 -0.158598 3 6 0 2.028028 1.353811 0.043717 4 6 0 3.237547 0.742364 0.144718 5 6 0 3.319329 -0.692227 0.132391 6 6 0 2.184940 -1.429611 0.025466 7 6 0 -0.203068 -1.691015 -0.188511 8 6 0 -0.373443 1.398634 -0.210931 9 1 0 1.958251 2.442849 0.062490 10 1 0 4.158584 1.318157 0.228149 11 1 0 4.298925 -1.162038 0.207281 12 1 0 2.226826 -2.519786 0.030479 13 1 0 -0.926640 -1.753027 -0.979585 14 1 0 -0.883509 1.627131 -1.137334 15 1 0 -0.453359 2.165459 0.559521 16 1 0 -0.277983 -2.436623 0.591584 17 16 0 -2.253984 0.195248 0.245798 18 8 0 -2.747002 0.427841 1.557171 19 8 0 -2.946997 0.216898 -0.998966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437295 0.000000 3 C 2.469688 1.455300 0.000000 4 C 2.850293 2.469077 1.359045 0.000000 5 C 2.467130 2.861714 2.421072 1.436973 0.000000 6 C 1.458659 2.481943 2.787901 2.416543 1.357206 7 C 1.384601 2.511383 3.781889 4.227317 3.675301 8 C 2.544831 1.403945 2.415351 3.687334 4.257481 9 H 3.445408 2.180039 1.091433 2.129556 3.418497 10 H 3.939118 3.462340 2.138821 1.089407 2.180633 11 H 3.462661 3.949939 3.393113 2.181097 1.089008 12 H 2.181655 3.453630 3.878717 3.417050 2.131648 13 H 2.187550 3.038322 4.407908 4.983120 4.515533 14 H 3.167365 2.187224 3.153829 4.405630 4.965428 15 H 3.343902 2.113251 2.661223 3.977442 4.752050 16 H 2.120838 3.319416 4.470484 4.760735 4.024230 17 S 3.311627 3.099785 4.440578 5.519644 5.644670 18 O 4.194529 3.936077 5.094004 6.157011 6.331265 19 O 4.046306 3.851439 5.208708 6.311317 6.432210 6 7 8 9 10 6 C 0.000000 7 C 2.411784 0.000000 8 C 3.821018 3.094424 0.000000 9 H 3.879266 4.671523 2.569424 0.000000 10 H 3.389186 5.315330 4.553959 2.476660 0.000000 11 H 2.138594 4.550210 5.344433 4.300573 2.484249 12 H 1.090991 2.576665 4.708895 4.970000 4.301229 13 H 3.285826 1.073871 3.290870 5.197489 6.062202 14 H 4.484546 3.517578 1.081942 3.190701 5.232849 15 H 4.491143 3.936317 1.089956 2.477871 4.700824 16 H 2.720395 1.081708 3.919482 5.393508 5.823537 17 S 4.732099 2.820083 2.278854 4.777890 6.510167 18 O 5.488196 3.742801 3.114869 5.332329 7.088447 19 O 5.486094 3.438912 2.939503 5.490264 7.294372 11 12 13 14 15 11 H 0.000000 12 H 2.483613 0.000000 13 H 5.391145 3.398896 0.000000 14 H 6.036975 5.313651 3.384112 0.000000 15 H 5.812100 5.423541 4.236434 1.831432 0.000000 16 H 4.766586 2.568233 1.832111 4.457568 4.605534 17 S 6.692109 5.243608 2.656912 2.416929 2.687454 18 O 7.348129 5.979820 3.808547 3.488733 3.045558 19 O 7.473947 5.942865 2.821848 2.503175 3.527606 16 17 18 19 16 H 0.000000 17 S 3.309214 0.000000 18 O 3.903020 1.420163 0.000000 19 O 4.085910 1.424841 2.572611 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 0.944505 -0.816924 -0.152903 2 6 0 0.756638 0.605486 -0.238168 3 6 0 1.930544 1.445106 -0.051395 4 6 0 3.178965 0.932954 0.110314 5 6 0 3.366927 -0.489906 0.181257 6 6 0 2.293327 -1.315375 0.091865 7 6 0 -0.062481 -1.767223 -0.158537 8 6 0 -0.460287 1.294900 -0.360077 9 1 0 1.779943 2.525177 -0.096018 10 1 0 4.052427 1.580178 0.180818 11 1 0 4.376329 -0.879788 0.303885 12 1 0 2.415592 -2.397370 0.159692 13 1 0 -0.758819 -1.926971 -0.960281 14 1 0 -0.961768 1.433024 -1.308780 15 1 0 -0.616568 2.094756 0.363671 16 1 0 -0.102156 -2.472302 0.660842 17 16 0 -2.257829 -0.019712 0.123467 18 8 0 -2.800392 0.246896 1.408539 19 8 0 -2.918176 -0.118824 -1.135219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2767857 0.5518061 0.4962049 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 328.0417015703 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004855 -0.001832 0.005113 Ang= 0.83 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) = 0.558327439746E-01 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 1.0016 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=3.91D-01 Max=6.92D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.00D-02 Max=1.17D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.20D-02 Max=1.99D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=5.70D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.68D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.83D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.49D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.71D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.28D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=4.28D-06 Max=4.95D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 29 RMS=1.14D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 11 NonCon= 4 RMS=3.35D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=7.95D-08 Max=6.16D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 2 RMS=1.94D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 14 NonCon= 0 RMS=4.42D-09 Max=4.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 137.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000480340 -0.004489982 -0.005338006 2 6 -0.000357817 0.004711686 -0.006335855 3 6 -0.001027718 0.000091394 0.008399630 4 6 0.000747494 0.000298512 0.000055350 5 6 0.000833542 -0.000125928 0.000393554 6 6 -0.000639527 -0.000155465 0.008448260 7 6 -0.010864316 0.013605967 0.003375761 8 6 -0.010145697 -0.007736682 0.003210523 9 1 -0.000273306 -0.000002673 -0.000035059 10 1 0.000234652 -0.000306825 -0.000296063 11 1 0.000217081 0.000347056 -0.000282104 12 1 -0.000263627 -0.000022341 -0.000329856 13 1 -0.004715929 0.006203881 0.003146036 14 1 -0.002177388 -0.004970244 -0.000747686 15 1 0.002400604 0.007094142 -0.006173140 16 1 0.003129264 -0.009044839 -0.007785088 17 16 0.025276993 -0.005806186 -0.000410273 18 8 0.000336137 0.000980682 0.000327734 19 8 -0.002230103 -0.000672154 0.000376282 ------------------------------------------------------------------- Cartesian Forces: Max 0.025276993 RMS 0.005574499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015924562 RMS 0.002873496 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06171 -0.00101 0.00212 0.00258 0.00439 Eigenvalues --- 0.00898 0.01047 0.01137 0.01451 0.01640 Eigenvalues --- 0.01885 0.02085 0.02282 0.02340 0.02768 Eigenvalues --- 0.02890 0.02941 0.02998 0.03247 0.03796 Eigenvalues --- 0.04185 0.04659 0.05477 0.07248 0.09760 Eigenvalues --- 0.10226 0.10907 0.11255 0.11287 0.12215 Eigenvalues --- 0.14797 0.14895 0.16706 0.25469 0.25865 Eigenvalues --- 0.26100 0.26157 0.26586 0.27185 0.27603 Eigenvalues --- 0.27999 0.31461 0.33814 0.38988 0.44631 Eigenvalues --- 0.50162 0.52137 0.54950 0.58836 0.62702 Eigenvalues --- 0.70167 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A29 1 -0.61046 -0.52564 -0.23050 -0.21296 0.21232 A31 D12 D9 A23 R5 1 0.16276 0.15990 0.14806 0.14530 0.11318 RFO step: Lambda0=1.464170999D-03 Lambda=-2.48443163D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.08512337 RMS(Int)= 0.00690272 Iteration 2 RMS(Cart)= 0.00924469 RMS(Int)= 0.00102199 Iteration 3 RMS(Cart)= 0.00002448 RMS(Int)= 0.00102186 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71609 0.00302 0.00000 0.01814 0.01784 2.73393 R2 2.75647 0.00086 0.00000 0.01245 0.01229 2.76876 R3 2.61652 -0.00049 0.00000 -0.01691 -0.01691 2.59960 R4 2.75012 0.00057 0.00000 0.01223 0.01215 2.76227 R5 2.65307 -0.00128 0.00000 -0.02865 -0.02868 2.62439 R6 2.56822 0.00117 0.00000 -0.00743 -0.00722 2.56100 R7 2.06251 0.00001 0.00000 -0.00029 -0.00029 2.06222 R8 2.71549 0.00066 0.00000 0.01120 0.01146 2.72695 R9 2.05868 0.00001 0.00000 -0.00012 -0.00012 2.05856 R10 2.56475 0.00135 0.00000 -0.00649 -0.00644 2.55831 R11 2.05793 0.00003 0.00000 0.00013 0.00013 2.05806 R12 2.06167 0.00001 0.00000 0.00004 0.00004 2.06171 R13 2.02932 0.00050 0.00000 0.00301 0.00301 2.03234 R14 2.04413 0.00040 0.00000 0.00464 0.00464 2.04877 R15 5.32919 -0.01592 0.00000 -0.25217 -0.25170 5.07748 R16 2.04457 0.00062 0.00000 0.00053 0.00053 2.04511 R17 2.05972 0.00045 0.00000 -0.00069 -0.00069 2.05902 R18 4.30641 -0.01114 0.00000 0.06825 0.06776 4.37417 R19 2.68372 0.00035 0.00000 -0.00167 -0.00167 2.68205 R20 2.69256 0.00075 0.00000 0.00140 0.00140 2.69396 A1 2.05896 -0.00039 0.00000 -0.00705 -0.00658 2.05238 A2 2.19435 -0.00035 0.00000 0.00168 0.00011 2.19446 A3 2.02491 0.00063 0.00000 0.00355 0.00440 2.02931 A4 2.04645 0.00010 0.00000 0.00033 0.00032 2.04677 A5 2.21983 -0.00099 0.00000 -0.01526 -0.01709 2.20274 A6 2.01200 0.00079 0.00000 0.01331 0.01507 2.02706 A7 2.13985 -0.00017 0.00000 -0.00014 -0.00044 2.13941 A8 2.04247 -0.00021 0.00000 -0.00476 -0.00460 2.03787 A9 2.09965 0.00037 0.00000 0.00475 0.00486 2.10451 A10 2.09344 0.00023 0.00000 0.00122 0.00136 2.09481 A11 2.11803 0.00027 0.00000 0.00430 0.00423 2.12226 A12 2.07168 -0.00050 0.00000 -0.00551 -0.00558 2.06610 A13 2.08923 0.00025 0.00000 0.00277 0.00275 2.09198 A14 2.07293 -0.00053 0.00000 -0.00609 -0.00608 2.06685 A15 2.12102 0.00028 0.00000 0.00332 0.00333 2.12435 A16 2.13493 -0.00008 0.00000 0.00243 0.00208 2.13701 A17 2.04088 -0.00029 0.00000 -0.00478 -0.00462 2.03626 A18 2.10651 0.00037 0.00000 0.00225 0.00246 2.10897 A19 2.18552 0.00076 0.00000 0.01764 0.01744 2.20295 A20 2.06117 -0.00032 0.00000 -0.00620 -0.00631 2.05486 A21 1.71172 -0.00132 0.00000 0.01366 0.01106 1.72278 A22 2.03173 -0.00053 0.00000 -0.01546 -0.01585 2.01588 A23 1.22606 -0.00206 0.00000 -0.00040 0.00199 1.22805 A24 1.87508 0.00464 0.00000 0.02733 0.02694 1.90202 A25 2.14193 0.00035 0.00000 0.02916 0.02625 2.16818 A26 2.01195 -0.00017 0.00000 0.01610 0.01649 2.02843 A27 1.96277 -0.00275 0.00000 -0.06931 -0.06990 1.89287 A28 2.00656 -0.00079 0.00000 -0.01159 -0.01151 1.99505 A29 1.46469 0.00085 0.00000 -0.03622 -0.03672 1.42797 A30 1.74096 0.00325 0.00000 0.04214 0.04473 1.78569 A31 1.28929 0.00418 0.00000 0.02851 0.02557 1.31486 A32 2.09928 0.00150 0.00000 0.01752 0.01667 2.11595 A33 1.80220 -0.00232 0.00000 -0.04253 -0.04223 1.75996 A34 1.96607 -0.00006 0.00000 0.04096 0.04160 2.00767 A35 1.79082 -0.00143 0.00000 -0.02764 -0.02725 1.76357 A36 2.25926 -0.00011 0.00000 -0.00084 -0.00134 2.25792 D1 -0.01669 -0.00037 0.00000 0.00280 0.00181 -0.01488 D2 -3.04629 0.00075 0.00000 0.02023 0.01849 -3.02780 D3 3.01324 -0.00159 0.00000 -0.01733 -0.01897 2.99426 D4 -0.01636 -0.00047 0.00000 0.00009 -0.00230 -0.01866 D5 -0.05090 -0.00024 0.00000 -0.00633 -0.00575 -0.05665 D6 3.13508 -0.00006 0.00000 -0.00387 -0.00377 3.13131 D7 -3.09166 0.00093 0.00000 0.01189 0.01325 -3.07841 D8 0.09432 0.00110 0.00000 0.01436 0.01523 0.10955 D9 1.06970 -0.00556 0.00000 -0.08132 -0.08193 0.98777 D10 -2.18072 -0.00664 0.00000 -0.12813 -0.12795 -2.30867 D11 -0.17783 -0.00205 0.00000 -0.08883 -0.09079 -0.26862 D12 -2.18163 -0.00682 0.00000 -0.10171 -0.10309 -2.28472 D13 0.85114 -0.00790 0.00000 -0.14852 -0.14912 0.70202 D14 2.85403 -0.00331 0.00000 -0.10921 -0.11195 2.74208 D15 0.07466 0.00076 0.00000 0.00255 0.00330 0.07797 D16 -3.11977 0.00039 0.00000 -0.00056 -0.00028 -3.12005 D17 3.11763 -0.00033 0.00000 -0.01455 -0.01366 3.10397 D18 -0.07680 -0.00070 0.00000 -0.01766 -0.01724 -0.09404 D19 -1.43942 0.00376 0.00000 0.17597 0.17637 -1.26305 D20 2.24108 0.00526 0.00000 0.11184 0.11087 2.35195 D21 0.26114 0.00310 0.00000 0.09521 0.09214 0.35328 D22 1.81227 0.00489 0.00000 0.19378 0.19366 2.00593 D23 -0.79041 0.00639 0.00000 0.12964 0.12816 -0.66225 D24 -2.77035 0.00423 0.00000 0.11302 0.10943 -2.66092 D25 -0.06521 -0.00056 0.00000 -0.00476 -0.00483 -0.07004 D26 3.06804 -0.00053 0.00000 -0.00346 -0.00373 3.06431 D27 3.13091 -0.00016 0.00000 -0.00127 -0.00083 3.13008 D28 -0.01903 -0.00013 0.00000 0.00003 0.00027 -0.01876 D29 -0.00492 -0.00009 0.00000 0.00118 0.00080 -0.00412 D30 3.13402 0.00003 0.00000 0.00203 0.00197 3.13599 D31 -3.13839 -0.00011 0.00000 -0.00013 -0.00032 -3.13870 D32 0.00055 0.00000 0.00000 0.00071 0.00086 0.00141 D33 0.06313 0.00049 0.00000 0.00461 0.00475 0.06788 D34 -3.12448 0.00029 0.00000 0.00188 0.00251 -3.12197 D35 -3.07573 0.00038 0.00000 0.00375 0.00355 -3.07218 D36 0.01984 0.00018 0.00000 0.00102 0.00131 0.02116 D37 0.21254 0.00293 0.00000 0.09598 0.09704 0.30958 D38 -1.65804 0.00100 0.00000 0.03556 0.03626 -1.62178 D39 1.94937 0.00280 0.00000 0.08295 0.08312 2.03249 D40 -1.96231 0.00152 0.00000 0.08179 0.08231 -1.87999 D41 2.45030 -0.00042 0.00000 0.02136 0.02153 2.47183 D42 -0.22547 0.00139 0.00000 0.06876 0.06838 -0.15709 D43 2.35749 0.00368 0.00000 0.10562 0.10590 2.46339 D44 0.48691 0.00175 0.00000 0.04519 0.04512 0.53203 D45 -2.18886 0.00356 0.00000 0.09259 0.09197 -2.09689 D46 -0.23074 -0.00316 0.00000 -0.09621 -0.09702 -0.32776 D47 1.80468 -0.00018 0.00000 -0.07263 -0.07306 1.73162 D48 -1.98248 -0.00180 0.00000 -0.06329 -0.06357 -2.04605 D49 1.91554 -0.00281 0.00000 -0.08951 -0.08884 1.82670 D50 -2.33223 0.00017 0.00000 -0.06594 -0.06487 -2.39710 D51 0.16379 -0.00145 0.00000 -0.05659 -0.05539 0.10841 D52 -2.37175 -0.00362 0.00000 -0.10801 -0.10866 -2.48041 D53 -0.33634 -0.00064 0.00000 -0.08444 -0.08469 -0.42103 D54 2.15969 -0.00227 0.00000 -0.07510 -0.07521 2.08448 Item Value Threshold Converged? Maximum Force 0.015925 0.000450 NO RMS Force 0.002873 0.000300 NO Maximum Displacement 0.317229 0.001800 NO RMS Displacement 0.088590 0.001200 NO Predicted change in Energy=-1.439413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848400 -0.792109 -0.202888 2 6 0 0.793190 0.653542 -0.211858 3 6 0 2.040011 1.373006 0.042047 4 6 0 3.229634 0.741273 0.191523 5 6 0 3.286902 -0.700626 0.188171 6 6 0 2.149657 -1.420050 0.040271 7 6 0 -0.235246 -1.637827 -0.256644 8 6 0 -0.355008 1.430139 -0.296758 9 1 0 1.984795 2.462821 0.053945 10 1 0 4.159648 1.296108 0.309435 11 1 0 4.257247 -1.181128 0.304941 12 1 0 2.172192 -2.510746 0.053657 13 1 0 -0.990767 -1.654790 -1.021841 14 1 0 -0.948630 1.542886 -1.194595 15 1 0 -0.418573 2.272313 0.391651 16 1 0 -0.273981 -2.454178 0.455734 17 16 0 -2.164512 0.134615 0.339801 18 8 0 -2.599718 0.326590 1.676999 19 8 0 -2.925829 0.117855 -0.865351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446733 0.000000 3 C 2.483476 1.461731 0.000000 4 C 2.859562 2.471168 1.355225 0.000000 5 C 2.471354 2.865728 2.424055 1.443040 0.000000 6 C 1.465164 2.490654 2.795208 2.420856 1.353799 7 C 1.375651 2.511983 3.785647 4.226862 3.671747 8 C 2.528911 1.388765 2.419538 3.682745 4.247214 9 H 3.457155 2.182673 1.091277 2.128915 3.423579 10 H 3.948100 3.466652 2.137820 1.089345 2.182508 11 H 3.468352 3.953832 3.392470 2.182768 1.089076 12 H 2.184480 3.461916 3.886018 3.422399 2.130072 13 H 2.190305 3.027701 4.414184 5.002514 4.546758 14 H 3.108858 2.188753 3.238845 4.474572 4.988499 15 H 3.368883 2.110216 2.641138 3.961509 4.755031 16 H 2.110923 3.352977 4.491439 4.749319 3.978244 17 S 3.198588 3.053132 4.393208 5.430177 5.517113 18 O 4.083501 3.896987 5.029427 6.029921 6.158253 19 O 3.938489 3.813806 5.201763 6.276573 6.354357 6 7 8 9 10 6 C 0.000000 7 C 2.413161 0.000000 8 C 3.809267 3.070565 0.000000 9 H 3.886393 4.673367 2.581492 0.000000 10 H 3.389695 5.314463 4.557143 2.481226 0.000000 11 H 2.137539 4.550433 5.334197 4.301790 2.479162 12 H 1.091011 2.579540 4.694689 4.977096 4.302040 13 H 3.323469 1.075466 3.232139 5.192880 6.083327 14 H 4.461307 3.391991 1.082224 3.318149 5.330808 15 H 4.511409 3.967756 1.089589 2.434444 4.681864 16 H 2.667593 1.084164 3.957364 5.425899 5.808883 17 S 4.595514 2.686887 2.314713 4.766445 6.430007 18 O 5.318476 3.631616 3.186261 5.311830 6.964139 19 O 5.380136 3.269890 2.941855 5.518895 7.278214 11 12 13 14 15 11 H 0.000000 12 H 2.485656 0.000000 13 H 5.433816 3.448719 0.000000 14 H 6.063828 5.265889 3.202616 0.000000 15 H 5.813525 5.450133 4.212778 1.824609 0.000000 16 H 4.709079 2.479643 1.826480 4.376671 4.729135 17 S 6.555256 5.087908 2.536477 2.411632 2.760569 18 O 7.153582 5.784188 3.714610 3.528671 3.193016 19 O 7.392803 5.808953 2.628921 2.459356 3.536676 16 17 18 19 16 H 0.000000 17 S 3.207708 0.000000 18 O 3.825338 1.419280 0.000000 19 O 3.923380 1.425580 2.571665 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 0.881469 -0.798672 -0.225659 2 6 0 0.752496 0.639835 -0.309922 3 6 0 1.950615 1.436043 -0.050654 4 6 0 3.164827 0.876434 0.171069 5 6 0 3.296112 -0.558824 0.242913 6 6 0 2.203469 -1.343986 0.093175 7 6 0 -0.154645 -1.702345 -0.273191 8 6 0 -0.430172 1.349290 -0.473141 9 1 0 1.839136 2.520664 -0.096013 10 1 0 4.060197 1.484968 0.292192 11 1 0 4.284917 -0.980839 0.416856 12 1 0 2.281451 -2.429983 0.162705 13 1 0 -0.879786 -1.796831 -1.061778 14 1 0 -0.995539 1.386277 -1.395205 15 1 0 -0.562033 2.219588 0.169042 16 1 0 -0.177476 -2.483750 0.478006 17 16 0 -2.192879 -0.007760 0.166527 18 8 0 -2.686015 0.226064 1.476678 19 8 0 -2.907713 -0.123888 -1.061401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2411693 0.5698997 0.5133603 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 329.3679915341 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.005578 -0.002995 0.006987 Ang= -1.08 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) = 0.417228264720E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0012 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=3.63D-01 Max=5.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.20D-02 Max=1.09D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.02D-02 Max=1.61D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=5.72D-03 Max=5.40D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.62D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.91D-04 Max=3.64D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.21D-04 Max=9.46D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.94D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.05D-05 Max=9.92D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=3.63D-06 Max=3.75D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=7.18D-07 Max=5.12D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 4 RMS=1.77D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=4.54D-08 Max=4.34D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=8.18D-08 NDo= 60 LinEq1: Iter= 14 NonCon= 0 RMS=2.67D-09 Max=2.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 126.35 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. Calling FoFJK, ICntrl= 100127 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 0.002009868 -0.002220338 -0.003987711 2 6 0.001899771 0.001822115 -0.004492670 3 6 -0.001896557 -0.000353002 0.007041546 4 6 0.000759040 -0.000550429 0.000020962 5 6 0.000757892 0.000730908 0.000435473 6 6 -0.001644324 0.000358325 0.006895036 7 6 -0.009091908 0.009967999 0.003877598 8 6 -0.006740131 -0.003825684 0.002335216 9 1 -0.000211764 -0.000024144 0.000007799 10 1 0.000142465 -0.000235563 -0.000102561 11 1 0.000142536 0.000255831 -0.000128283 12 1 -0.000131274 0.000005278 -0.000354788 13 1 -0.003150937 0.005114948 0.002286168 14 1 -0.002087274 -0.005163126 0.000057086 15 1 0.001352249 0.005953747 -0.006646650 16 1 0.001522201 -0.007620624 -0.008122701 17 16 0.018156433 -0.004096233 -0.000373600 18 8 0.000745664 0.000742114 0.000552293 19 8 -0.002533950 -0.000862122 0.000699787 ------------------------------------------------------------------- Cartesian Forces: Max 0.018156433 RMS 0.004305433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011675855 RMS 0.002374038 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05202 0.00010 0.00240 0.00327 0.00560 Eigenvalues --- 0.00865 0.01064 0.01171 0.01509 0.01757 Eigenvalues --- 0.01963 0.02150 0.02273 0.02321 0.02655 Eigenvalues --- 0.02872 0.03006 0.03042 0.03634 0.03905 Eigenvalues --- 0.04316 0.04724 0.05262 0.07048 0.09669 Eigenvalues --- 0.10271 0.10901 0.11253 0.11263 0.12238 Eigenvalues --- 0.14745 0.14881 0.16832 0.25484 0.25786 Eigenvalues --- 0.26096 0.26134 0.26788 0.27209 0.27605 Eigenvalues --- 0.27983 0.31866 0.34407 0.38463 0.43692 Eigenvalues --- 0.50155 0.52615 0.57576 0.60698 0.63766 Eigenvalues --- 0.70668 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A29 1 -0.59822 -0.55202 -0.21859 -0.21460 0.20045 A31 D12 D9 A23 R5 1 0.16490 0.16377 0.16220 0.15289 0.09818 RFO step: Lambda0=8.662898445D-04 Lambda=-1.99941634D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12202580 RMS(Int)= 0.00909738 Iteration 2 RMS(Cart)= 0.01097298 RMS(Int)= 0.00165538 Iteration 3 RMS(Cart)= 0.00009947 RMS(Int)= 0.00165286 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00165286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73393 0.00117 0.00000 0.01992 0.01841 2.75234 R2 2.76876 -0.00004 0.00000 0.01171 0.01132 2.78008 R3 2.59960 0.00120 0.00000 -0.01754 -0.01795 2.58165 R4 2.76227 -0.00028 0.00000 0.01048 0.01019 2.77246 R5 2.62439 0.00063 0.00000 -0.02460 -0.02505 2.59933 R6 2.56100 0.00096 0.00000 -0.00605 -0.00559 2.55541 R7 2.06222 -0.00001 0.00000 -0.00014 -0.00014 2.06208 R8 2.72695 -0.00032 0.00000 0.00940 0.01013 2.73708 R9 2.05856 -0.00001 0.00000 -0.00009 -0.00009 2.05848 R10 2.55831 0.00118 0.00000 -0.00529 -0.00501 2.55329 R11 2.05806 0.00000 0.00000 0.00014 0.00014 2.05820 R12 2.06171 -0.00001 0.00000 0.00005 0.00005 2.06176 R13 2.03234 0.00051 0.00000 0.00562 0.00562 2.03796 R14 2.04877 0.00035 0.00000 0.00538 0.00538 2.05415 R15 5.07748 -0.01168 0.00000 -0.18531 -0.18398 4.89350 R16 2.04511 0.00056 0.00000 0.00425 0.00425 2.04936 R17 2.05902 0.00032 0.00000 0.00123 0.00123 2.06026 R18 4.37417 -0.00699 0.00000 0.01977 0.01929 4.39346 R19 2.68205 0.00039 0.00000 0.00126 0.00126 2.68332 R20 2.69396 0.00077 0.00000 0.00618 0.00618 2.70014 A1 2.05238 -0.00024 0.00000 -0.00759 -0.00656 2.04582 A2 2.19446 -0.00038 0.00000 -0.00056 -0.00528 2.18918 A3 2.02931 0.00050 0.00000 0.00567 0.00898 2.03829 A4 2.04677 0.00021 0.00000 0.00024 0.00064 2.04741 A5 2.20274 -0.00066 0.00000 -0.01356 -0.01855 2.18419 A6 2.02706 0.00036 0.00000 0.01103 0.01542 2.04249 A7 2.13941 -0.00008 0.00000 0.00027 -0.00060 2.13882 A8 2.03787 -0.00018 0.00000 -0.00383 -0.00340 2.03447 A9 2.10451 0.00026 0.00000 0.00361 0.00402 2.10853 A10 2.09481 0.00002 0.00000 0.00111 0.00135 2.09616 A11 2.12226 0.00026 0.00000 0.00452 0.00440 2.12666 A12 2.06610 -0.00029 0.00000 -0.00562 -0.00574 2.06036 A13 2.09198 0.00007 0.00000 0.00273 0.00278 2.09476 A14 2.06685 -0.00033 0.00000 -0.00634 -0.00637 2.06049 A15 2.12435 0.00026 0.00000 0.00362 0.00359 2.12794 A16 2.13701 -0.00003 0.00000 0.00307 0.00211 2.13912 A17 2.03626 -0.00020 0.00000 -0.00424 -0.00379 2.03247 A18 2.10897 0.00022 0.00000 0.00126 0.00178 2.11074 A19 2.20295 0.00069 0.00000 0.02474 0.02347 2.22643 A20 2.05486 -0.00016 0.00000 -0.00008 0.00073 2.05559 A21 1.72278 -0.00131 0.00000 -0.02238 -0.02742 1.69536 A22 2.01588 -0.00070 0.00000 -0.03052 -0.03056 1.98532 A23 1.22805 -0.00085 0.00000 -0.01361 -0.00962 1.21843 A24 1.90202 0.00364 0.00000 0.08274 0.08374 1.98576 A25 2.16818 0.00033 0.00000 0.02306 0.02112 2.18930 A26 2.02843 0.00011 0.00000 0.01595 0.01765 2.04609 A27 1.89287 -0.00275 0.00000 -0.07973 -0.08338 1.80949 A28 1.99505 -0.00072 0.00000 -0.02295 -0.02302 1.97203 A29 1.42797 0.00075 0.00000 -0.01257 -0.01243 1.41554 A30 1.78569 0.00283 0.00000 0.06024 0.06467 1.85036 A31 1.31486 0.00318 0.00000 0.02206 0.01558 1.33044 A32 2.11595 0.00135 0.00000 0.06863 0.06831 2.18426 A33 1.75996 -0.00210 0.00000 -0.07771 -0.07710 1.68287 A34 2.00767 0.00030 0.00000 0.04528 0.04466 2.05233 A35 1.76357 -0.00116 0.00000 -0.03450 -0.03383 1.72974 A36 2.25792 -0.00025 0.00000 -0.01357 -0.01321 2.24471 D1 -0.01488 -0.00032 0.00000 -0.00995 -0.01101 -0.02589 D2 -3.02780 0.00058 0.00000 0.01125 0.00968 -3.01813 D3 2.99426 -0.00132 0.00000 -0.03287 -0.03473 2.95953 D4 -0.01866 -0.00043 0.00000 -0.01168 -0.01404 -0.03270 D5 -0.05665 -0.00007 0.00000 0.00696 0.00737 -0.04928 D6 3.13131 -0.00002 0.00000 0.00493 0.00482 3.13613 D7 -3.07841 0.00090 0.00000 0.02806 0.02998 -3.04842 D8 0.10955 0.00095 0.00000 0.02604 0.02743 0.13699 D9 0.98777 -0.00442 0.00000 -0.16725 -0.16823 0.81954 D10 -2.30867 -0.00583 0.00000 -0.21762 -0.21673 -2.52540 D11 -0.26862 -0.00237 0.00000 -0.13232 -0.13307 -0.40169 D12 -2.28472 -0.00547 0.00000 -0.19079 -0.19289 -2.47761 D13 0.70202 -0.00688 0.00000 -0.24116 -0.24140 0.46063 D14 2.74208 -0.00342 0.00000 -0.15586 -0.15774 2.58434 D15 0.07797 0.00054 0.00000 0.00788 0.00892 0.08689 D16 -3.12005 0.00036 0.00000 0.00887 0.00940 -3.11065 D17 3.10397 -0.00034 0.00000 -0.01292 -0.01251 3.09146 D18 -0.09404 -0.00052 0.00000 -0.01193 -0.01203 -0.10607 D19 -1.26305 0.00386 0.00000 0.21965 0.21990 -1.04315 D20 2.35195 0.00474 0.00000 0.18685 0.18507 2.53702 D21 0.35328 0.00302 0.00000 0.15669 0.15219 0.50547 D22 2.00593 0.00476 0.00000 0.24132 0.24149 2.24742 D23 -0.66225 0.00564 0.00000 0.20851 0.20665 -0.45560 D24 -2.66092 0.00392 0.00000 0.17835 0.17378 -2.48714 D25 -0.07004 -0.00035 0.00000 -0.00206 -0.00233 -0.07237 D26 3.06431 -0.00028 0.00000 0.00085 0.00049 3.06480 D27 3.13008 -0.00015 0.00000 -0.00285 -0.00259 3.12749 D28 -0.01876 -0.00008 0.00000 0.00006 0.00023 -0.01853 D29 -0.00412 -0.00007 0.00000 -0.00162 -0.00206 -0.00618 D30 3.13599 0.00004 0.00000 0.00086 0.00089 3.13688 D31 -3.13870 -0.00013 0.00000 -0.00448 -0.00481 3.13967 D32 0.00141 -0.00003 0.00000 -0.00200 -0.00186 -0.00045 D33 0.06788 0.00028 0.00000 -0.00074 -0.00043 0.06745 D34 -3.12197 0.00021 0.00000 0.00123 0.00209 -3.11988 D35 -3.07218 0.00017 0.00000 -0.00329 -0.00349 -3.07567 D36 0.02116 0.00010 0.00000 -0.00132 -0.00097 0.02019 D37 0.30958 0.00322 0.00000 0.15030 0.15161 0.46119 D38 -1.62178 0.00120 0.00000 0.08867 0.08904 -1.53274 D39 2.03249 0.00299 0.00000 0.13592 0.13633 2.16882 D40 -1.87999 0.00200 0.00000 0.11572 0.11610 -1.76390 D41 2.47183 -0.00002 0.00000 0.05409 0.05352 2.52535 D42 -0.15709 0.00177 0.00000 0.10134 0.10082 -0.05627 D43 2.46339 0.00386 0.00000 0.17268 0.17314 2.63653 D44 0.53203 0.00184 0.00000 0.11105 0.11057 0.64259 D45 -2.09689 0.00364 0.00000 0.15830 0.15786 -1.93903 D46 -0.32776 -0.00334 0.00000 -0.15456 -0.15544 -0.48320 D47 1.73162 -0.00063 0.00000 -0.07232 -0.07274 1.65889 D48 -2.04605 -0.00192 0.00000 -0.08492 -0.08535 -2.13140 D49 1.82670 -0.00290 0.00000 -0.13789 -0.13756 1.68914 D50 -2.39710 -0.00018 0.00000 -0.05565 -0.05485 -2.45196 D51 0.10841 -0.00148 0.00000 -0.06825 -0.06746 0.04094 D52 -2.48041 -0.00368 0.00000 -0.16742 -0.16776 -2.64817 D53 -0.42103 -0.00096 0.00000 -0.08518 -0.08506 -0.50609 D54 2.08448 -0.00226 0.00000 -0.09778 -0.09767 1.98681 Item Value Threshold Converged? Maximum Force 0.011676 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.513586 0.001800 NO RMS Displacement 0.127580 0.001200 NO Predicted change in Energy=-1.717249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825778 -0.777572 -0.271973 2 6 0 0.788211 0.678357 -0.285295 3 6 0 2.027724 1.386760 0.052683 4 6 0 3.196795 0.743364 0.271621 5 6 0 3.241563 -0.704327 0.264887 6 6 0 2.113017 -1.414537 0.046761 7 6 0 -0.262539 -1.598730 -0.359344 8 6 0 -0.348767 1.439844 -0.424726 9 1 0 1.978208 2.476731 0.068161 10 1 0 4.125172 1.283715 0.452478 11 1 0 4.201493 -1.187994 0.440519 12 1 0 2.125756 -2.505437 0.058440 13 1 0 -1.082247 -1.531953 -1.056951 14 1 0 -1.023492 1.412856 -1.273314 15 1 0 -0.387069 2.383545 0.119873 16 1 0 -0.243758 -2.526620 0.206574 17 16 0 -2.019687 0.104813 0.486848 18 8 0 -2.362206 0.317867 1.848298 19 8 0 -2.884537 0.019012 -0.647300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456475 0.000000 3 C 2.496880 1.467125 0.000000 4 C 2.868879 2.472985 1.352264 0.000000 5 C 2.475803 2.869398 2.427154 1.448399 0.000000 6 C 1.471157 2.499116 2.802602 2.425217 1.351145 7 C 1.366151 2.508922 3.785264 4.224987 3.669925 8 C 2.513925 1.375508 2.424551 3.679809 4.238337 9 H 3.469045 2.185216 1.091205 2.128594 3.428395 10 H 3.957239 3.470746 2.137696 1.089299 2.183636 11 H 3.474413 3.957343 3.391909 2.183596 1.089150 12 H 2.187381 3.470407 3.893436 3.427431 2.128766 13 H 2.196780 2.996588 4.407051 5.025174 4.596472 14 H 3.036520 2.190420 3.326991 4.543772 5.003920 15 H 3.408401 2.110239 2.613297 3.944275 4.766859 16 H 2.105251 3.402760 4.527455 4.747045 3.933397 17 S 3.074261 2.968072 4.267719 5.259825 5.327731 18 O 3.982308 3.821950 4.861919 5.793915 5.912216 19 O 3.813378 3.748982 5.146943 6.192875 6.235736 6 7 8 9 10 6 C 0.000000 7 C 2.417047 0.000000 8 C 3.798707 3.040500 0.000000 9 H 3.893662 4.670449 2.594780 0.000000 10 H 3.390271 5.312208 4.561798 2.486050 0.000000 11 H 2.137312 4.553688 5.325322 4.302541 2.472916 12 H 1.091037 2.588554 4.682088 4.984362 4.302395 13 H 3.382555 1.078441 3.125585 5.167380 6.109303 14 H 4.424301 3.237907 1.084475 3.455660 5.431738 15 H 4.547659 4.012938 1.090241 2.367677 4.656241 16 H 2.610873 1.087012 4.017760 5.476295 5.802299 17 S 4.425082 2.589531 2.324919 4.667382 6.257019 18 O 5.125854 3.599393 3.237191 5.164182 6.705763 19 O 5.245220 3.094331 2.915207 5.495321 7.207289 11 12 13 14 15 11 H 0.000000 12 H 2.488037 0.000000 13 H 5.502603 3.533136 0.000000 14 H 6.082937 5.200418 2.953331 0.000000 15 H 5.823539 5.497291 4.147205 1.813351 0.000000 16 H 4.648323 2.374234 1.813538 4.279897 4.913020 17 S 6.354257 4.917483 2.437440 2.408641 2.827142 18 O 6.879797 5.596109 3.674316 3.568700 3.340007 19 O 7.269941 5.654551 2.412790 2.407942 3.523765 16 17 18 19 16 H 0.000000 17 S 3.186991 0.000000 18 O 3.908219 1.419949 0.000000 19 O 3.766040 1.428853 2.567129 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 0.821911 -0.800876 -0.312733 2 6 0 0.728687 0.647860 -0.430163 3 6 0 1.919771 1.429569 -0.079867 4 6 0 3.099406 0.852742 0.243166 5 6 0 3.200576 -0.588843 0.340406 6 6 0 2.113823 -1.359486 0.115307 7 6 0 -0.227450 -1.671501 -0.397724 8 6 0 -0.427792 1.349172 -0.680643 9 1 0 1.827262 2.514981 -0.143519 10 1 0 3.995029 1.443045 0.432836 11 1 0 4.167674 -1.018275 0.598393 12 1 0 2.168207 -2.445535 0.204198 13 1 0 -1.010326 -1.687207 -1.139273 14 1 0 -1.054229 1.235873 -1.558610 15 1 0 -0.531967 2.325286 -0.206329 16 1 0 -0.203241 -2.557072 0.232175 17 16 0 -2.092402 0.009633 0.235849 18 8 0 -2.515830 0.300167 1.559690 19 8 0 -2.890867 -0.189797 -0.932184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1610292 0.5987330 0.5412578 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 331.2035257802 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.010253 -0.005191 0.004426 Ang= 1.41 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) = 0.250426691435E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0007 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=3.39D-01 Max=4.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.46D-02 Max=9.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.95D-02 Max=1.54D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.49D-03 Max=5.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.57D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.09D-04 Max=4.05D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.01D-04 Max=1.02D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.23D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=7.21D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.76D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.26D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=3.27D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=8.35D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 116.74 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. Calling FoFJK, ICntrl= 100127 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 0.003883447 -0.000372606 -0.000881160 2 6 0.003283552 -0.000188366 -0.000903083 3 6 -0.002045827 -0.000653846 0.003989527 4 6 0.000403346 -0.001116475 -0.000023106 5 6 0.000320647 0.001221530 0.000370873 6 6 -0.001849143 0.000675470 0.003587726 7 6 -0.004081098 0.003820150 0.002497028 8 6 -0.002301369 0.001082149 -0.000296216 9 1 -0.000106969 -0.000062728 0.000051523 10 1 -0.000020159 -0.000084181 0.000165350 11 1 -0.000010837 0.000086120 0.000099176 12 1 0.000012947 0.000044979 -0.000300188 13 1 -0.000453720 0.003210598 0.000414466 14 1 -0.001045814 -0.004651519 0.000705204 15 1 -0.000285785 0.003319963 -0.005822218 16 1 -0.000977353 -0.004232720 -0.006749659 17 16 0.006301632 -0.002130908 0.001053435 18 8 0.001844785 0.000524985 0.000498265 19 8 -0.002872282 -0.000492594 0.001543056 ------------------------------------------------------------------- Cartesian Forces: Max 0.006749659 RMS 0.002353631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004164424 RMS 0.001578643 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03573 0.00085 0.00303 0.00329 0.00775 Eigenvalues --- 0.00837 0.01067 0.01273 0.01590 0.01812 Eigenvalues --- 0.02041 0.02215 0.02266 0.02312 0.02586 Eigenvalues --- 0.02880 0.03015 0.03183 0.03561 0.04373 Eigenvalues --- 0.04427 0.05042 0.05628 0.07092 0.09741 Eigenvalues --- 0.10318 0.10895 0.11227 0.11239 0.12340 Eigenvalues --- 0.14694 0.14906 0.17004 0.25441 0.25634 Eigenvalues --- 0.26067 0.26121 0.26936 0.27209 0.27592 Eigenvalues --- 0.27965 0.31661 0.35553 0.37963 0.42900 Eigenvalues --- 0.49710 0.52773 0.60145 0.62812 0.64646 Eigenvalues --- 0.71092 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D22 D9 1 -0.57789 -0.55379 -0.23665 -0.21774 0.19271 A29 D12 A23 A31 D42 1 0.18178 0.17793 0.15641 0.15546 0.08788 RFO step: Lambda0=2.349546426D-05 Lambda=-1.32916373D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13527258 RMS(Int)= 0.00773796 Iteration 2 RMS(Cart)= 0.01007346 RMS(Int)= 0.00199213 Iteration 3 RMS(Cart)= 0.00004084 RMS(Int)= 0.00199194 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00199194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75234 -0.00024 0.00000 0.00076 -0.00095 2.75138 R2 2.78008 -0.00092 0.00000 -0.00460 -0.00504 2.77505 R3 2.58165 0.00235 0.00000 0.00124 0.00057 2.58222 R4 2.77246 -0.00102 0.00000 -0.00411 -0.00442 2.76804 R5 2.59933 0.00204 0.00000 -0.00261 -0.00292 2.59641 R6 2.55541 0.00040 0.00000 0.00066 0.00115 2.55656 R7 2.06208 -0.00006 0.00000 -0.00056 -0.00056 2.06152 R8 2.73708 -0.00099 0.00000 -0.00044 0.00037 2.73745 R9 2.05848 -0.00003 0.00000 0.00001 0.00001 2.05849 R10 2.55329 0.00055 0.00000 0.00125 0.00157 2.55487 R11 2.05820 -0.00003 0.00000 0.00021 0.00021 2.05840 R12 2.06176 -0.00005 0.00000 -0.00042 -0.00042 2.06134 R13 2.03796 0.00028 0.00000 0.00509 0.00509 2.04305 R14 2.05415 0.00008 0.00000 0.00046 0.00046 2.05462 R15 4.89350 -0.00391 0.00000 -0.14585 -0.14461 4.74889 R16 2.04936 0.00021 0.00000 0.00263 0.00263 2.05199 R17 2.06026 -0.00002 0.00000 -0.00181 -0.00181 2.05845 R18 4.39346 -0.00137 0.00000 -0.01263 -0.01282 4.38064 R19 2.68332 0.00011 0.00000 0.00282 0.00282 2.68614 R20 2.70014 0.00054 0.00000 0.00530 0.00530 2.70544 A1 2.04582 -0.00002 0.00000 0.00060 0.00174 2.04755 A2 2.18918 -0.00033 0.00000 -0.01719 -0.02282 2.16635 A3 2.03829 0.00030 0.00000 0.01624 0.02051 2.05880 A4 2.04741 0.00020 0.00000 0.00436 0.00481 2.05222 A5 2.18419 -0.00021 0.00000 -0.02228 -0.02763 2.15656 A6 2.04249 -0.00004 0.00000 0.01668 0.02141 2.06390 A7 2.13882 -0.00005 0.00000 -0.00425 -0.00520 2.13361 A8 2.03447 -0.00007 0.00000 0.00231 0.00273 2.03720 A9 2.10853 0.00013 0.00000 0.00260 0.00304 2.11156 A10 2.09616 -0.00006 0.00000 0.00125 0.00148 2.09763 A11 2.12666 0.00011 0.00000 0.00010 -0.00002 2.12664 A12 2.06036 -0.00005 0.00000 -0.00133 -0.00145 2.05891 A13 2.09476 -0.00002 0.00000 0.00261 0.00266 2.09742 A14 2.06049 -0.00008 0.00000 -0.00183 -0.00185 2.05863 A15 2.12794 0.00009 0.00000 -0.00078 -0.00081 2.12714 A16 2.13912 -0.00004 0.00000 -0.00311 -0.00422 2.13490 A17 2.03247 -0.00004 0.00000 0.00227 0.00279 2.03526 A18 2.11074 0.00008 0.00000 0.00115 0.00172 2.11247 A19 2.22643 0.00036 0.00000 0.00318 0.00279 2.22922 A20 2.05559 0.00021 0.00000 0.01045 0.01220 2.06779 A21 1.69536 -0.00128 0.00000 -0.04244 -0.04983 1.64553 A22 1.98532 -0.00076 0.00000 -0.02180 -0.02359 1.96173 A23 1.21843 0.00091 0.00000 0.06600 0.06854 1.28697 A24 1.98576 0.00165 0.00000 0.02312 0.02682 2.01258 A25 2.18930 0.00022 0.00000 0.00621 0.00623 2.19553 A26 2.04609 0.00029 0.00000 0.01444 0.01593 2.06201 A27 1.80949 -0.00220 0.00000 -0.08171 -0.08748 1.72201 A28 1.97203 -0.00047 0.00000 -0.01208 -0.01308 1.95895 A29 1.41554 0.00072 0.00000 0.02754 0.02729 1.44283 A30 1.85036 0.00160 0.00000 0.04048 0.04578 1.89615 A31 1.33044 0.00125 0.00000 0.00581 -0.00190 1.32855 A32 2.18426 0.00095 0.00000 0.02626 0.02814 2.21239 A33 1.68287 -0.00100 0.00000 -0.01949 -0.01902 1.66384 A34 2.05233 0.00047 0.00000 0.02639 0.02907 2.08141 A35 1.72974 -0.00046 0.00000 -0.00670 -0.00650 1.72324 A36 2.24471 -0.00059 0.00000 -0.02276 -0.02375 2.22097 D1 -0.02589 -0.00019 0.00000 -0.00108 -0.00181 -0.02771 D2 -3.01813 0.00028 0.00000 0.00743 0.00708 -3.01105 D3 2.95953 -0.00060 0.00000 -0.00224 -0.00424 2.95529 D4 -0.03270 -0.00013 0.00000 0.00627 0.00466 -0.02805 D5 -0.04928 0.00019 0.00000 0.01336 0.01332 -0.03596 D6 3.13613 0.00007 0.00000 0.00541 0.00501 3.14114 D7 -3.04842 0.00062 0.00000 0.01734 0.01943 -3.02899 D8 0.13699 0.00049 0.00000 0.00940 0.01113 0.14811 D9 0.81954 -0.00239 0.00000 -0.10549 -0.10595 0.71360 D10 -2.52540 -0.00373 0.00000 -0.15974 -0.15761 -2.68301 D11 -0.40169 -0.00250 0.00000 -0.15603 -0.15384 -0.55553 D12 -2.47761 -0.00282 0.00000 -0.10787 -0.10992 -2.58753 D13 0.46063 -0.00416 0.00000 -0.16213 -0.16158 0.29904 D14 2.58434 -0.00294 0.00000 -0.15842 -0.15782 2.42652 D15 0.08689 0.00009 0.00000 -0.01175 -0.01074 0.07615 D16 -3.11065 0.00023 0.00000 0.00170 0.00236 -3.10828 D17 3.09146 -0.00036 0.00000 -0.02289 -0.02336 3.06810 D18 -0.10607 -0.00022 0.00000 -0.00943 -0.01026 -0.11633 D19 -1.04315 0.00325 0.00000 0.17414 0.17374 -0.86941 D20 2.53702 0.00326 0.00000 0.15329 0.15062 2.68764 D21 0.50547 0.00265 0.00000 0.15221 0.14662 0.65209 D22 2.24742 0.00370 0.00000 0.18357 0.18401 2.43143 D23 -0.45560 0.00371 0.00000 0.16272 0.16089 -0.29471 D24 -2.48714 0.00310 0.00000 0.16164 0.15689 -2.33026 D25 -0.07237 0.00003 0.00000 0.01267 0.01216 -0.06020 D26 3.06480 0.00013 0.00000 0.01643 0.01608 3.08088 D27 3.12749 -0.00011 0.00000 -0.00132 -0.00147 3.12602 D28 -0.01853 -0.00001 0.00000 0.00243 0.00244 -0.01609 D29 -0.00618 -0.00003 0.00000 0.00008 -0.00022 -0.00640 D30 3.13688 0.00004 0.00000 0.00082 0.00107 3.13795 D31 3.13967 -0.00012 0.00000 -0.00354 -0.00399 3.13569 D32 -0.00045 -0.00006 0.00000 -0.00280 -0.00270 -0.00315 D33 0.06745 -0.00009 0.00000 -0.01320 -0.01265 0.05480 D34 -3.11988 0.00004 0.00000 -0.00488 -0.00397 -3.12384 D35 -3.07567 -0.00016 0.00000 -0.01397 -0.01399 -3.08965 D36 0.02019 -0.00003 0.00000 -0.00565 -0.00530 0.01489 D37 0.46119 0.00308 0.00000 0.17218 0.17285 0.63404 D38 -1.53274 0.00163 0.00000 0.13476 0.13618 -1.39656 D39 2.16882 0.00293 0.00000 0.17025 0.17046 2.33928 D40 -1.76390 0.00234 0.00000 0.16138 0.16182 -1.60208 D41 2.52535 0.00089 0.00000 0.12396 0.12515 2.65051 D42 -0.05627 0.00219 0.00000 0.15945 0.15943 0.10316 D43 2.63653 0.00328 0.00000 0.16872 0.16791 2.80444 D44 0.64259 0.00183 0.00000 0.13130 0.13124 0.77384 D45 -1.93903 0.00313 0.00000 0.16678 0.16553 -1.77350 D46 -0.48320 -0.00300 0.00000 -0.16729 -0.16762 -0.65082 D47 1.65889 -0.00133 0.00000 -0.13377 -0.13461 1.52428 D48 -2.13140 -0.00225 0.00000 -0.14943 -0.14912 -2.28052 D49 1.68914 -0.00259 0.00000 -0.15387 -0.15423 1.53491 D50 -2.45196 -0.00092 0.00000 -0.12035 -0.12122 -2.57317 D51 0.04094 -0.00183 0.00000 -0.13600 -0.13573 -0.09479 D52 -2.64817 -0.00299 0.00000 -0.16189 -0.16176 -2.80993 D53 -0.50609 -0.00132 0.00000 -0.12837 -0.12875 -0.63484 D54 1.98681 -0.00223 0.00000 -0.14402 -0.14326 1.84355 Item Value Threshold Converged? Maximum Force 0.004164 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.660756 0.001800 NO RMS Displacement 0.138094 0.001200 NO Predicted change in Energy=-1.151680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814587 -0.766696 -0.331830 2 6 0 0.786158 0.688841 -0.353093 3 6 0 2.002551 1.396978 0.052521 4 6 0 3.149955 0.746627 0.353798 5 6 0 3.187782 -0.701473 0.354456 6 6 0 2.074585 -1.410438 0.061192 7 6 0 -0.290393 -1.557179 -0.477930 8 6 0 -0.357278 1.423359 -0.555115 9 1 0 1.955589 2.486834 0.062176 10 1 0 4.066104 1.281687 0.600717 11 1 0 4.131476 -1.187437 0.598932 12 1 0 2.082941 -2.501149 0.073602 13 1 0 -1.116850 -1.419154 -1.161140 14 1 0 -1.073912 1.275127 -1.357345 15 1 0 -0.398864 2.432174 -0.146334 16 1 0 -0.278720 -2.551048 -0.037231 17 16 0 -1.843174 0.086330 0.618860 18 8 0 -2.012550 0.295641 2.014567 19 8 0 -2.870574 -0.019333 -0.372566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455970 0.000000 3 C 2.498093 1.464783 0.000000 4 C 2.866039 2.467908 1.352871 0.000000 5 C 2.471295 2.863808 2.428875 1.448594 0.000000 6 C 1.468491 2.497729 2.808353 2.427956 1.351978 7 C 1.366452 2.493824 3.777038 4.223185 3.677337 8 C 2.493885 1.373963 2.436946 3.685752 4.231983 9 H 3.470243 2.184673 1.090911 2.130698 3.430602 10 H 3.954476 3.466881 2.138238 1.089305 2.182891 11 H 3.470604 3.951951 3.392652 2.182676 1.089260 12 H 2.186647 3.469834 3.899012 3.430026 2.130349 13 H 2.200888 2.952630 4.374269 5.019091 4.619736 14 H 2.964312 2.193653 3.386324 4.587851 4.999924 15 H 3.426316 2.118074 2.622589 3.960470 4.789005 16 H 2.113296 3.424999 4.560609 4.773194 3.948542 17 S 2.948755 2.867246 4.102211 5.043569 5.099123 18 O 3.824505 3.686894 4.602564 5.441783 5.549203 19 O 3.760402 3.724726 5.092541 6.112370 6.139833 6 7 8 9 10 6 C 0.000000 7 C 2.430084 0.000000 8 C 3.784732 2.982288 0.000000 9 H 3.899089 4.657274 2.619424 0.000000 10 H 3.391869 5.310528 4.574092 2.489313 0.000000 11 H 2.137684 4.566100 5.319491 4.303819 2.469990 12 H 1.090813 2.613041 4.663873 4.989621 4.303560 13 H 3.417518 1.081137 3.004014 5.117922 6.104236 14 H 4.374647 3.067447 1.085869 3.558251 5.500346 15 H 4.574570 4.004581 1.089284 2.364300 4.670936 16 H 2.617007 1.087256 4.008776 5.512012 5.828750 17 S 4.230856 2.513006 2.318136 4.528015 6.028994 18 O 4.840563 3.551240 3.258058 4.935513 6.318329 19 O 5.155378 3.005563 2.903677 5.455431 7.124425 11 12 13 14 15 11 H 0.000000 12 H 2.489639 0.000000 13 H 5.540440 3.596382 0.000000 14 H 6.081718 5.125776 2.701756 0.000000 15 H 5.846451 5.526790 4.046982 1.805822 0.000000 16 H 4.659825 2.364787 1.801893 4.124881 4.985864 17 S 6.108954 4.733574 2.441808 2.431129 2.859115 18 O 6.477082 5.325638 3.718591 3.634587 3.440676 19 O 7.164982 5.558398 2.378423 2.423512 3.488612 16 17 18 19 16 H 0.000000 17 S 3.135878 0.000000 18 O 3.914036 1.421442 0.000000 19 O 3.638645 1.431657 2.556134 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 0.768620 -0.806852 -0.402095 2 6 0 0.698356 0.640275 -0.546088 3 6 0 1.863015 1.421332 -0.122875 4 6 0 3.006363 0.838330 0.305056 5 6 0 3.087168 -0.602727 0.428549 6 6 0 2.017875 -1.371877 0.123808 7 6 0 -0.299968 -1.644994 -0.553182 8 6 0 -0.450230 1.315294 -0.882057 9 1 0 1.783075 2.506059 -0.206920 10 1 0 3.887445 1.423560 0.565414 11 1 0 4.026291 -1.033760 0.773144 12 1 0 2.057854 -2.457026 0.227368 13 1 0 -1.082242 -1.591942 -1.297555 14 1 0 -1.106433 1.077436 -1.713881 15 1 0 -0.549298 2.351808 -0.562113 16 1 0 -0.288432 -2.598879 -0.031554 17 16 0 -1.971394 0.026230 0.300367 18 8 0 -2.240610 0.341787 1.659942 19 8 0 -2.926034 -0.195491 -0.743252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0748712 0.6344090 0.5791661 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 333.3668914738 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.005922 -0.010090 0.004298 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137987945780E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0004 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=3.31D-01 Max=4.67D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.22D-02 Max=8.65D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.92D-02 Max=1.61D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.87D-03 Max=6.94D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.56D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.84D-04 Max=3.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.78D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.27D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=8.34D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.95D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.04D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.11D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.29D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.37D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 113.17 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. Calling FoFJK, ICntrl= 100127 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 0.002568980 -0.001579155 0.000017360 2 6 0.001988659 0.001446391 -0.000274167 3 6 -0.000899236 -0.000345104 0.002035753 4 6 -0.000106521 -0.000489375 0.000006802 5 6 -0.000090298 0.000528904 0.000149003 6 6 -0.000855524 0.000338065 0.001886826 7 6 -0.001246222 0.001406504 0.002014255 8 6 -0.000008448 0.001311472 0.000136229 9 1 -0.000017960 -0.000054084 -0.000053993 10 1 -0.000062349 -0.000019146 0.000182810 11 1 -0.000045033 0.000021903 0.000121265 12 1 0.000031898 0.000051941 -0.000190388 13 1 0.000639535 0.002788831 -0.000451433 14 1 0.000048825 -0.003595479 0.000605577 15 1 -0.001074711 0.001549848 -0.004042171 16 1 -0.001527594 -0.001896312 -0.004174728 17 16 -0.000401037 -0.001724811 -0.000478917 18 8 0.003195508 0.000311197 0.000585475 19 8 -0.002138470 -0.000051587 0.001924441 ------------------------------------------------------------------- Cartesian Forces: Max 0.004174728 RMS 0.001462510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002233811 RMS 0.001013535 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03403 0.00199 0.00393 0.00424 0.00822 Eigenvalues --- 0.00887 0.01078 0.01583 0.01689 0.01879 Eigenvalues --- 0.02060 0.02235 0.02292 0.02355 0.02619 Eigenvalues --- 0.02891 0.03025 0.03409 0.03770 0.04383 Eigenvalues --- 0.04590 0.04874 0.05945 0.06907 0.10086 Eigenvalues --- 0.10345 0.10903 0.11182 0.11195 0.12536 Eigenvalues --- 0.14729 0.14967 0.16867 0.25459 0.25581 Eigenvalues --- 0.26081 0.26140 0.26998 0.27243 0.27620 Eigenvalues --- 0.27969 0.31925 0.35832 0.38266 0.42875 Eigenvalues --- 0.49295 0.52711 0.59811 0.62303 0.64446 Eigenvalues --- 0.70934 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.55855 -0.55308 -0.25442 0.22249 -0.21753 D12 A29 A31 A23 D42 1 0.19280 0.14228 0.13936 0.13005 0.09036 RFO step: Lambda0=1.639972695D-05 Lambda=-8.15220763D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12460746 RMS(Int)= 0.00702827 Iteration 2 RMS(Cart)= 0.00850264 RMS(Int)= 0.00131753 Iteration 3 RMS(Cart)= 0.00002457 RMS(Int)= 0.00131739 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00131739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75138 0.00058 0.00000 0.00065 -0.00053 2.75086 R2 2.77505 -0.00056 0.00000 -0.00964 -0.00993 2.76512 R3 2.58222 0.00122 0.00000 0.00553 0.00454 2.58676 R4 2.76804 -0.00058 0.00000 -0.00729 -0.00741 2.76063 R5 2.59641 0.00094 0.00000 0.00086 0.00108 2.59749 R6 2.55656 -0.00003 0.00000 0.00179 0.00211 2.55866 R7 2.06152 -0.00005 0.00000 -0.00091 -0.00091 2.06061 R8 2.73745 -0.00033 0.00000 -0.00094 -0.00050 2.73695 R9 2.05849 -0.00002 0.00000 0.00019 0.00019 2.05868 R10 2.55487 0.00007 0.00000 0.00246 0.00259 2.55745 R11 2.05840 -0.00002 0.00000 0.00029 0.00029 2.05870 R12 2.06134 -0.00005 0.00000 -0.00089 -0.00089 2.06045 R13 2.04305 0.00015 0.00000 0.00447 0.00447 2.04752 R14 2.05462 0.00002 0.00000 -0.00208 -0.00208 2.05253 R15 4.74889 -0.00132 0.00000 -0.14043 -0.13933 4.60956 R16 2.05199 0.00001 0.00000 0.00048 0.00048 2.05247 R17 2.05845 -0.00004 0.00000 -0.00330 -0.00330 2.05515 R18 4.38064 0.00040 0.00000 0.01397 0.01373 4.39438 R19 2.68614 0.00024 0.00000 0.00099 0.00099 2.68712 R20 2.70544 0.00021 0.00000 -0.00194 -0.00194 2.70350 A1 2.04755 0.00003 0.00000 0.00505 0.00604 2.05359 A2 2.16635 -0.00049 0.00000 -0.03169 -0.03545 2.13091 A3 2.05880 0.00043 0.00000 0.02611 0.02871 2.08750 A4 2.05222 0.00007 0.00000 0.00439 0.00432 2.05654 A5 2.15656 -0.00036 0.00000 -0.03074 -0.03347 2.12309 A6 2.06390 0.00025 0.00000 0.02447 0.02711 2.09101 A7 2.13361 -0.00017 0.00000 -0.00705 -0.00753 2.12608 A8 2.03720 0.00005 0.00000 0.00382 0.00401 2.04121 A9 2.11156 0.00013 0.00000 0.00377 0.00396 2.11553 A10 2.09763 0.00014 0.00000 0.00306 0.00319 2.10083 A11 2.12664 -0.00006 0.00000 -0.00165 -0.00172 2.12492 A12 2.05891 -0.00008 0.00000 -0.00140 -0.00147 2.05744 A13 2.09742 0.00014 0.00000 0.00355 0.00348 2.10090 A14 2.05863 -0.00008 0.00000 -0.00150 -0.00147 2.05716 A15 2.12714 -0.00005 0.00000 -0.00205 -0.00201 2.12512 A16 2.13490 -0.00019 0.00000 -0.00741 -0.00816 2.12674 A17 2.03526 0.00007 0.00000 0.00437 0.00472 2.03999 A18 2.11247 0.00012 0.00000 0.00327 0.00366 2.11612 A19 2.22922 -0.00008 0.00000 -0.01929 -0.02021 2.20901 A20 2.06779 0.00020 0.00000 0.01700 0.01793 2.08572 A21 1.64553 -0.00061 0.00000 -0.02693 -0.03190 1.61363 A22 1.96173 -0.00026 0.00000 -0.00687 -0.00730 1.95443 A23 1.28697 0.00069 0.00000 0.07115 0.07340 1.36037 A24 2.01258 0.00053 0.00000 -0.01152 -0.00911 2.00348 A25 2.19553 -0.00002 0.00000 -0.00506 -0.00532 2.19021 A26 2.06201 0.00021 0.00000 0.01657 0.01727 2.07928 A27 1.72201 -0.00111 0.00000 -0.06331 -0.06610 1.65591 A28 1.95895 -0.00014 0.00000 -0.00383 -0.00417 1.95478 A29 1.44283 0.00022 0.00000 0.01195 0.01056 1.45339 A30 1.89615 0.00086 0.00000 0.03622 0.03983 1.93597 A31 1.32855 0.00016 0.00000 -0.01294 -0.01841 1.31014 A32 2.21239 0.00007 0.00000 -0.05706 -0.05579 2.15660 A33 1.66384 0.00001 0.00000 0.05208 0.05244 1.71629 A34 2.08141 0.00008 0.00000 -0.01429 -0.01424 2.06716 A35 1.72324 0.00011 0.00000 0.03044 0.03098 1.75422 A36 2.22097 -0.00024 0.00000 0.00567 0.00539 2.22635 D1 -0.02771 -0.00005 0.00000 0.00943 0.00879 -0.01891 D2 -3.01105 0.00023 0.00000 0.02107 0.02054 -2.99051 D3 2.95529 -0.00022 0.00000 0.00803 0.00648 2.96178 D4 -0.02805 0.00006 0.00000 0.01967 0.01823 -0.00982 D5 -0.03596 0.00016 0.00000 0.00733 0.00741 -0.02855 D6 3.14114 0.00003 0.00000 -0.00034 -0.00059 3.14055 D7 -3.02899 0.00040 0.00000 0.01393 0.01560 -3.01339 D8 0.14811 0.00027 0.00000 0.00626 0.00760 0.15571 D9 0.71360 -0.00122 0.00000 -0.05476 -0.05511 0.65849 D10 -2.68301 -0.00195 0.00000 -0.10218 -0.10063 -2.78364 D11 -0.55553 -0.00163 0.00000 -0.12739 -0.12622 -0.68176 D12 -2.58753 -0.00142 0.00000 -0.05798 -0.05951 -2.64704 D13 0.29904 -0.00215 0.00000 -0.10540 -0.10503 0.19401 D14 2.42652 -0.00184 0.00000 -0.13061 -0.13062 2.29590 D15 0.07615 -0.00009 0.00000 -0.02130 -0.02044 0.05570 D16 -3.10828 0.00009 0.00000 -0.00683 -0.00631 -3.11459 D17 3.06810 -0.00042 0.00000 -0.03735 -0.03756 3.03054 D18 -0.11633 -0.00023 0.00000 -0.02288 -0.02342 -0.13975 D19 -0.86941 0.00194 0.00000 0.12042 0.11961 -0.74980 D20 2.68764 0.00180 0.00000 0.09798 0.09612 2.78376 D21 0.65209 0.00141 0.00000 0.08939 0.08526 0.73735 D22 2.43143 0.00223 0.00000 0.13387 0.13365 2.56508 D23 -0.29471 0.00210 0.00000 0.11143 0.11016 -0.18455 D24 -2.33026 0.00171 0.00000 0.10284 0.09930 -2.23096 D25 -0.06020 0.00012 0.00000 0.01572 0.01533 -0.04487 D26 3.08088 0.00020 0.00000 0.01891 0.01861 3.09949 D27 3.12602 -0.00007 0.00000 0.00066 0.00061 3.12663 D28 -0.01609 0.00001 0.00000 0.00385 0.00389 -0.01219 D29 -0.00640 -0.00001 0.00000 0.00212 0.00185 -0.00455 D30 3.13795 0.00003 0.00000 0.00227 0.00244 3.14039 D31 3.13569 -0.00009 0.00000 -0.00095 -0.00131 3.13438 D32 -0.00315 -0.00004 0.00000 -0.00080 -0.00072 -0.00387 D33 0.05480 -0.00013 0.00000 -0.01369 -0.01329 0.04152 D34 -3.12384 0.00000 0.00000 -0.00568 -0.00493 -3.12878 D35 -3.08965 -0.00018 0.00000 -0.01384 -0.01389 -3.10355 D36 0.01489 -0.00005 0.00000 -0.00583 -0.00554 0.00934 D37 0.63404 0.00195 0.00000 0.13476 0.13515 0.76919 D38 -1.39656 0.00173 0.00000 0.16723 0.16752 -1.22904 D39 2.33928 0.00207 0.00000 0.15305 0.15300 2.49228 D40 -1.60208 0.00193 0.00000 0.15613 0.15622 -1.44586 D41 2.65051 0.00171 0.00000 0.18860 0.18859 2.83910 D42 0.10316 0.00205 0.00000 0.17442 0.17407 0.27723 D43 2.80444 0.00203 0.00000 0.13326 0.13326 2.93769 D44 0.77384 0.00181 0.00000 0.16573 0.16563 0.93947 D45 -1.77350 0.00215 0.00000 0.15156 0.15111 -1.62240 D46 -0.65082 -0.00186 0.00000 -0.12397 -0.12472 -0.77554 D47 1.52428 -0.00170 0.00000 -0.19740 -0.19817 1.32611 D48 -2.28052 -0.00187 0.00000 -0.16904 -0.16913 -2.44965 D49 1.53491 -0.00181 0.00000 -0.12479 -0.12504 1.40987 D50 -2.57317 -0.00164 0.00000 -0.19822 -0.19849 -2.77166 D51 -0.09479 -0.00182 0.00000 -0.16987 -0.16945 -0.26424 D52 -2.80993 -0.00189 0.00000 -0.12540 -0.12566 -2.93559 D53 -0.63484 -0.00173 0.00000 -0.19883 -0.19910 -0.83394 D54 1.84355 -0.00190 0.00000 -0.17047 -0.17007 1.67349 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.742143 0.001800 NO RMS Displacement 0.126472 0.001200 NO Predicted change in Energy=-6.758505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810251 -0.756271 -0.373776 2 6 0 0.789332 0.698852 -0.408597 3 6 0 1.984218 1.409070 0.040795 4 6 0 3.105892 0.751323 0.418282 5 6 0 3.133670 -0.696590 0.439204 6 6 0 2.037158 -1.407199 0.086724 7 6 0 -0.318125 -1.504819 -0.574292 8 6 0 -0.367934 1.397688 -0.657000 9 1 0 1.943656 2.498719 0.033231 10 1 0 4.009066 1.282573 0.716362 11 1 0 4.057701 -1.183748 0.748509 12 1 0 2.038546 -2.497318 0.108666 13 1 0 -1.117441 -1.292805 -1.274378 14 1 0 -1.104416 1.148723 -1.415465 15 1 0 -0.432920 2.439713 -0.352531 16 1 0 -0.348696 -2.531493 -0.221113 17 16 0 -1.703643 0.053785 0.691075 18 8 0 -1.619824 0.213566 2.101546 19 8 0 -2.887080 -0.024072 -0.109001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455690 0.000000 3 C 2.497753 1.460861 0.000000 4 C 2.858349 2.460271 1.353987 0.000000 5 C 2.462270 2.856912 2.431825 1.448330 0.000000 6 C 1.463239 2.497571 2.817141 2.431324 1.353346 7 C 1.368855 2.471858 3.764288 4.218918 3.687180 8 C 2.471412 1.374533 2.453501 3.693438 4.224795 9 H 3.470622 2.183391 1.090430 2.133648 3.433795 10 H 3.946860 3.460195 2.138317 1.089404 2.181793 11 H 3.462397 3.945290 3.394539 2.181625 1.089415 12 H 2.184652 3.470389 3.907356 3.433476 2.133348 13 H 2.194299 2.889993 4.318576 4.987995 4.622097 14 H 2.894835 2.191450 3.424637 4.609474 4.980598 15 H 3.429320 2.127825 2.656969 3.995998 4.814956 16 H 2.125530 3.430071 4.586842 4.808314 3.991211 17 S 2.847764 2.800056 3.982459 4.867505 4.901642 18 O 3.601815 3.512884 4.320306 5.045291 5.117370 19 O 3.778424 3.758775 5.079949 6.065887 6.082947 6 7 8 9 10 6 C 0.000000 7 C 2.448230 0.000000 8 C 3.768950 2.904112 0.000000 9 H 3.907403 4.638216 2.651817 0.000000 10 H 3.394074 5.306593 4.588846 2.492308 0.000000 11 H 2.137869 4.582657 5.312769 4.305970 2.467010 12 H 1.090341 2.646769 4.642032 4.997508 4.305790 13 H 3.437612 1.083502 2.860362 5.045375 6.072618 14 H 4.319583 2.892596 1.086121 3.634825 5.541688 15 H 4.592707 3.952428 1.087538 2.408403 4.713040 16 H 2.655391 1.086154 3.953332 5.533769 5.866520 17 S 4.061195 2.439274 2.325403 4.439960 5.843424 18 O 4.478829 3.436186 3.252530 4.711501 5.894567 19 O 5.118542 3.001440 2.944114 5.451671 7.067205 11 12 13 14 15 11 H 0.000000 12 H 2.492359 0.000000 13 H 5.557523 3.650194 0.000000 14 H 6.063882 5.049238 2.445636 0.000000 15 H 5.874303 5.540318 3.905133 1.802052 0.000000 16 H 4.708813 2.410155 1.798522 3.942281 4.973656 17 S 5.893036 4.566323 2.453557 2.448565 2.897672 18 O 6.001458 4.970326 3.730738 3.675531 3.519512 19 O 7.092966 5.515988 2.469699 2.502037 3.486036 16 17 18 19 16 H 0.000000 17 S 3.058043 0.000000 18 O 3.813904 1.421965 0.000000 19 O 3.569751 1.430632 2.559087 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 0.716236 -0.793780 -0.498848 2 6 0 0.674771 0.656244 -0.620277 3 6 0 1.824615 1.414572 -0.133540 4 6 0 2.927977 0.801883 0.356852 5 6 0 2.977125 -0.641606 0.464480 6 6 0 1.918763 -1.392815 0.080940 7 6 0 -0.383745 -1.574759 -0.730962 8 6 0 -0.473607 1.316655 -0.986919 9 1 0 1.767458 2.500973 -0.207718 10 1 0 3.800050 1.367119 0.683654 11 1 0 3.885321 -1.091842 0.863595 12 1 0 1.935863 -2.479634 0.166816 13 1 0 -1.136360 -1.419138 -1.494721 14 1 0 -1.152254 1.010038 -1.777541 15 1 0 -0.575797 2.372958 -0.749175 16 1 0 -0.422267 -2.579859 -0.321061 17 16 0 -1.877316 0.026257 0.344235 18 8 0 -1.893065 0.268402 1.745342 19 8 0 -3.001655 -0.120790 -0.528088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0220527 0.6672296 0.6171350 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 335.4561521617 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.015255 -0.014121 0.006327 Ang= -2.49 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) = 0.724887283627E-02 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.30D-01 Max=4.42D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.21D-02 Max=8.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.04D-02 Max=1.60D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.88D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.42D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.60D-04 Max=3.42D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.48D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.81D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.06D-05 Max=1.03D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=3.17D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=5.48D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.14D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.14D-08 Max=1.82D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.82D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 111.40 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. Calling FoFJK, ICntrl= 100127 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 0.002223514 -0.001074916 -0.000211168 2 6 0.001205893 0.001397556 -0.000198595 3 6 -0.000381493 -0.000130780 0.000836454 4 6 -0.000107610 -0.000288222 0.000061036 5 6 0.000019221 0.000342241 0.000054555 6 6 -0.000432284 0.000147532 0.000860597 7 6 -0.001121521 -0.000142353 0.001949036 8 6 0.000592555 0.001280135 0.000987225 9 1 0.000046002 -0.000029648 -0.000129737 10 1 -0.000048604 -0.000004947 0.000106142 11 1 -0.000041615 0.000014651 0.000086905 12 1 0.000029829 0.000029943 -0.000085916 13 1 0.000822060 0.001635501 -0.000550009 14 1 0.000551428 -0.002012434 0.000181044 15 1 -0.001175428 0.000560307 -0.002292376 16 1 -0.001235985 -0.000746532 -0.002127167 17 16 -0.002705889 -0.000999410 -0.001423891 18 8 0.002923713 -0.000080331 0.000099912 19 8 -0.001163786 0.000101706 0.001795953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923713 RMS 0.001066374 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001588611 RMS 0.000601473 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03867 0.00343 0.00496 0.00548 0.00841 Eigenvalues --- 0.00896 0.01086 0.01657 0.01774 0.01879 Eigenvalues --- 0.02220 0.02243 0.02361 0.02405 0.02733 Eigenvalues --- 0.02894 0.03035 0.03622 0.04023 0.04410 Eigenvalues --- 0.04554 0.04849 0.05573 0.06419 0.10309 Eigenvalues --- 0.10915 0.10923 0.11126 0.11146 0.12713 Eigenvalues --- 0.14772 0.14980 0.16491 0.25521 0.25626 Eigenvalues --- 0.26078 0.26172 0.27032 0.27299 0.27663 Eigenvalues --- 0.27978 0.32030 0.35772 0.38764 0.42886 Eigenvalues --- 0.49349 0.52531 0.58648 0.61561 0.64089 Eigenvalues --- 0.70716 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.55660 -0.55651 -0.25448 0.23682 -0.21091 D12 A31 A29 A23 R5 1 0.19848 0.12831 0.11608 0.10982 0.09368 RFO step: Lambda0=9.646381721D-07 Lambda=-3.96961410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09565835 RMS(Int)= 0.00610108 Iteration 2 RMS(Cart)= 0.00645156 RMS(Int)= 0.00093484 Iteration 3 RMS(Cart)= 0.00003260 RMS(Int)= 0.00093433 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00093433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75086 0.00081 0.00000 0.00520 0.00436 2.75521 R2 2.76512 -0.00023 0.00000 -0.00701 -0.00718 2.75794 R3 2.58676 0.00154 0.00000 0.00549 0.00465 2.59141 R4 2.76063 -0.00026 0.00000 -0.00384 -0.00390 2.75673 R5 2.59749 0.00065 0.00000 -0.00156 -0.00131 2.59618 R6 2.55866 -0.00002 0.00000 0.00079 0.00098 2.55965 R7 2.06061 -0.00003 0.00000 -0.00066 -0.00066 2.05996 R8 2.73695 -0.00018 0.00000 -0.00017 0.00008 2.73703 R9 2.05868 -0.00001 0.00000 0.00015 0.00015 2.05883 R10 2.55745 0.00011 0.00000 0.00165 0.00171 2.55916 R11 2.05870 -0.00002 0.00000 0.00016 0.00016 2.05886 R12 2.06045 -0.00003 0.00000 -0.00061 -0.00061 2.05984 R13 2.04752 0.00007 0.00000 0.00255 0.00255 2.05007 R14 2.05253 0.00005 0.00000 -0.00243 -0.00243 2.05010 R15 4.60956 -0.00043 0.00000 -0.08914 -0.08828 4.52128 R16 2.05247 -0.00004 0.00000 -0.00105 -0.00105 2.05142 R17 2.05515 -0.00003 0.00000 -0.00393 -0.00393 2.05122 R18 4.39438 0.00080 0.00000 0.05640 0.05624 4.45062 R19 2.68712 0.00026 0.00000 -0.00006 -0.00006 2.68706 R20 2.70350 -0.00005 0.00000 -0.00743 -0.00743 2.69608 A1 2.05359 -0.00005 0.00000 0.00371 0.00439 2.05798 A2 2.13091 -0.00037 0.00000 -0.02515 -0.02736 2.10355 A3 2.08750 0.00039 0.00000 0.02004 0.02148 2.10898 A4 2.05654 -0.00002 0.00000 0.00153 0.00139 2.05793 A5 2.12309 -0.00015 0.00000 -0.01988 -0.02115 2.10194 A6 2.09101 0.00013 0.00000 0.01705 0.01844 2.10945 A7 2.12608 -0.00008 0.00000 -0.00446 -0.00472 2.12136 A8 2.04121 0.00004 0.00000 0.00206 0.00217 2.04338 A9 2.11553 0.00004 0.00000 0.00262 0.00273 2.11826 A10 2.10083 0.00014 0.00000 0.00264 0.00273 2.10355 A11 2.12492 -0.00007 0.00000 -0.00133 -0.00137 2.12355 A12 2.05744 -0.00007 0.00000 -0.00132 -0.00136 2.05607 A13 2.10090 0.00012 0.00000 0.00263 0.00257 2.10347 A14 2.05716 -0.00007 0.00000 -0.00118 -0.00115 2.05601 A15 2.12512 -0.00005 0.00000 -0.00146 -0.00143 2.12369 A16 2.12674 -0.00011 0.00000 -0.00506 -0.00553 2.12121 A17 2.03999 0.00005 0.00000 0.00286 0.00309 2.04307 A18 2.11612 0.00006 0.00000 0.00235 0.00259 2.11871 A19 2.20901 -0.00025 0.00000 -0.02397 -0.02485 2.18416 A20 2.08572 0.00024 0.00000 0.01797 0.01857 2.10429 A21 1.61363 -0.00025 0.00000 -0.01169 -0.01313 1.60050 A22 1.95443 -0.00009 0.00000 -0.00239 -0.00247 1.95196 A23 1.36037 0.00037 0.00000 0.05066 0.05226 1.41264 A24 2.00348 0.00018 0.00000 -0.01702 -0.01683 1.98665 A25 2.19021 -0.00013 0.00000 -0.00928 -0.00991 2.18030 A26 2.07928 0.00018 0.00000 0.01995 0.02013 2.09942 A27 1.65591 -0.00041 0.00000 -0.04163 -0.04192 1.61399 A28 1.95478 -0.00005 0.00000 -0.00217 -0.00205 1.95273 A29 1.45339 -0.00007 0.00000 -0.00898 -0.00987 1.44352 A30 1.93597 0.00050 0.00000 0.02807 0.02908 1.96506 A31 1.31014 0.00017 0.00000 -0.01918 -0.02230 1.28784 A32 2.15660 -0.00066 0.00000 -0.10804 -0.10977 2.04683 A33 1.71629 0.00056 0.00000 0.08766 0.08788 1.80417 A34 2.06716 -0.00048 0.00000 -0.04462 -0.04975 2.01741 A35 1.75422 0.00058 0.00000 0.05740 0.05787 1.81209 A36 2.22635 0.00002 0.00000 0.02438 0.02645 2.25280 D1 -0.01891 0.00003 0.00000 0.01194 0.01153 -0.00738 D2 -2.99051 0.00025 0.00000 0.01896 0.01822 -2.97229 D3 2.96178 -0.00016 0.00000 0.00389 0.00349 2.96526 D4 -0.00982 0.00007 0.00000 0.01091 0.01017 0.00035 D5 -0.02855 0.00004 0.00000 0.00247 0.00267 -0.02588 D6 3.14055 -0.00004 0.00000 -0.00385 -0.00389 3.13667 D7 -3.01339 0.00030 0.00000 0.01461 0.01542 -2.99797 D8 0.15571 0.00021 0.00000 0.00829 0.00887 0.16458 D9 0.65849 -0.00027 0.00000 -0.02129 -0.02183 0.63666 D10 -2.78364 -0.00073 0.00000 -0.05733 -0.05722 -2.84086 D11 -0.68176 -0.00058 0.00000 -0.07904 -0.07974 -0.76150 D12 -2.64704 -0.00051 0.00000 -0.03106 -0.03181 -2.67886 D13 0.19401 -0.00096 0.00000 -0.06710 -0.06720 0.12681 D14 2.29590 -0.00082 0.00000 -0.08881 -0.08972 2.20617 D15 0.05570 -0.00009 0.00000 -0.01980 -0.01938 0.03632 D16 -3.11459 0.00000 0.00000 -0.01119 -0.01100 -3.12559 D17 3.03054 -0.00034 0.00000 -0.03039 -0.03010 3.00044 D18 -0.13975 -0.00025 0.00000 -0.02178 -0.02172 -0.16147 D19 -0.74980 0.00066 0.00000 0.08125 0.08089 -0.66891 D20 2.78376 0.00068 0.00000 0.05408 0.05368 2.83744 D21 0.73735 0.00028 0.00000 0.04049 0.03943 0.77678 D22 2.56508 0.00090 0.00000 0.08998 0.08955 2.65462 D23 -0.18455 0.00092 0.00000 0.06281 0.06234 -0.12221 D24 -2.23096 0.00052 0.00000 0.04921 0.04809 -2.18287 D25 -0.04487 0.00007 0.00000 0.01256 0.01248 -0.03240 D26 3.09949 0.00012 0.00000 0.01423 0.01409 3.11358 D27 3.12663 -0.00002 0.00000 0.00361 0.00375 3.13038 D28 -0.01219 0.00003 0.00000 0.00527 0.00536 -0.00683 D29 -0.00455 0.00000 0.00000 0.00273 0.00255 -0.00200 D30 3.14039 0.00005 0.00000 0.00330 0.00331 -3.13949 D31 3.13438 -0.00005 0.00000 0.00113 0.00100 3.13538 D32 -0.00387 0.00000 0.00000 0.00170 0.00176 -0.00211 D33 0.04152 -0.00006 0.00000 -0.01022 -0.01010 0.03141 D34 -3.12878 0.00003 0.00000 -0.00363 -0.00327 -3.13205 D35 -3.10355 -0.00011 0.00000 -0.01081 -0.01089 -3.11444 D36 0.00934 -0.00002 0.00000 -0.00422 -0.00406 0.00529 D37 0.76919 0.00068 0.00000 0.07739 0.07815 0.84734 D38 -1.22904 0.00116 0.00000 0.14358 0.14143 -1.08760 D39 2.49228 0.00117 0.00000 0.11338 0.11363 2.60591 D40 -1.44586 0.00092 0.00000 0.10471 0.10562 -1.34024 D41 2.83910 0.00140 0.00000 0.17089 0.16890 3.00800 D42 0.27723 0.00140 0.00000 0.14070 0.14110 0.41833 D43 2.93769 0.00088 0.00000 0.08515 0.08609 3.02378 D44 0.93947 0.00136 0.00000 0.15134 0.14937 1.08884 D45 -1.62240 0.00137 0.00000 0.12114 0.12157 -1.50083 D46 -0.77554 -0.00074 0.00000 -0.07074 -0.07178 -0.84732 D47 1.32611 -0.00142 0.00000 -0.20303 -0.20212 1.12399 D48 -2.44965 -0.00121 0.00000 -0.14518 -0.14586 -2.59551 D49 1.40987 -0.00084 0.00000 -0.07677 -0.07728 1.33259 D50 -2.77166 -0.00152 0.00000 -0.20907 -0.20763 -2.97929 D51 -0.26424 -0.00131 0.00000 -0.15122 -0.15137 -0.41561 D52 -2.93559 -0.00091 0.00000 -0.08179 -0.08264 -3.01823 D53 -0.83394 -0.00159 0.00000 -0.21409 -0.21299 -1.04692 D54 1.67349 -0.00138 0.00000 -0.15624 -0.15673 1.51676 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.622732 0.001800 NO RMS Displacement 0.097511 0.001200 NO Predicted change in Energy=-2.894969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807381 -0.748410 -0.400106 2 6 0 0.792537 0.708756 -0.447000 3 6 0 1.974406 1.419348 0.028748 4 6 0 3.073079 0.756410 0.462478 5 6 0 3.090290 -0.691278 0.503516 6 6 0 2.007291 -1.403348 0.111000 7 6 0 -0.338107 -1.464559 -0.635677 8 6 0 -0.370440 1.384145 -0.727670 9 1 0 1.942738 2.508640 0.001916 10 1 0 3.966278 1.284861 0.794007 11 1 0 3.996337 -1.178727 0.861959 12 1 0 2.001546 -2.492843 0.144314 13 1 0 -1.104087 -1.198102 -1.356216 14 1 0 -1.114908 1.065825 -1.450781 15 1 0 -0.461032 2.439774 -0.491742 16 1 0 -0.409533 -2.505021 -0.336893 17 16 0 -1.631529 0.021771 0.721602 18 8 0 -1.290289 0.109650 2.099180 19 8 0 -2.922547 -0.017201 0.115604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457996 0.000000 3 C 2.499007 1.458798 0.000000 4 C 2.853405 2.455666 1.354508 0.000000 5 C 2.455904 2.853637 2.434202 1.448371 0.000000 6 C 1.459437 2.499595 2.824085 2.433925 1.354252 7 C 1.371315 2.457082 3.755807 4.216021 3.694540 8 C 2.458120 1.373842 2.464083 3.697070 4.218987 9 H 3.472612 2.182675 1.090083 2.135439 3.436270 10 H 3.941919 3.456101 2.138052 1.089485 2.181024 11 H 3.456503 3.942119 3.395944 2.180996 1.089500 12 H 2.182994 3.472980 3.913991 3.436139 2.135422 13 H 2.184051 2.839007 4.271566 4.957466 4.616088 14 H 2.844391 2.184815 3.443521 4.614708 4.958868 15 H 3.432461 2.137723 2.691382 4.029167 4.837965 16 H 2.137886 3.432995 4.606248 4.837820 4.030472 17 S 2.792793 2.777350 3.928871 4.768666 4.780332 18 O 3.373858 3.343670 4.081694 4.704899 4.730444 19 O 3.835752 3.826929 5.104053 6.055272 6.062925 6 7 8 9 10 6 C 0.000000 7 C 2.462147 0.000000 8 C 3.758602 2.850372 0.000000 9 H 3.914041 4.625482 2.673495 0.000000 10 H 3.395673 5.303870 4.597008 2.493944 0.000000 11 H 2.137918 4.594781 5.306974 4.307391 2.464708 12 H 1.090019 2.672027 4.627927 5.003855 4.307357 13 H 3.446088 1.084851 2.757046 4.986742 6.041288 14 H 4.275991 2.769594 1.085564 3.679842 5.559272 15 H 4.607115 3.908918 1.085459 2.454903 4.752689 16 H 2.693572 1.084866 3.908944 5.548402 5.898293 17 S 3.955352 2.392556 2.355164 4.413371 5.738997 18 O 4.137156 3.296093 3.234431 4.539397 5.542210 19 O 5.121009 3.055913 3.031193 5.483046 7.043544 11 12 13 14 15 11 H 0.000000 12 H 2.494215 0.000000 13 H 5.561924 3.684141 0.000000 14 H 6.042482 4.992066 2.265926 0.000000 15 H 5.898660 5.549735 3.794071 1.798623 0.000000 16 H 4.754786 2.458660 1.797070 3.806473 4.947487 17 S 5.756194 4.455982 2.466498 2.464993 2.947712 18 O 5.580236 4.629325 3.699277 3.680659 3.581902 19 O 7.055292 5.511471 2.620607 2.625655 3.530531 16 17 18 19 16 H 0.000000 17 S 2.999728 0.000000 18 O 3.680583 1.421931 0.000000 19 O 3.565003 1.426702 2.571951 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 0.675264 -0.755952 -0.594552 2 6 0 0.660798 0.701196 -0.642120 3 6 0 1.808385 1.413817 -0.091386 4 6 0 2.878155 0.752769 0.411902 5 6 0 2.895341 -0.694894 0.453778 6 6 0 1.841080 -1.408834 -0.007546 7 6 0 -0.451426 -1.474122 -0.903269 8 6 0 -0.482992 1.374541 -0.996791 9 1 0 1.776515 2.503056 -0.120059 10 1 0 3.747261 1.282761 0.800158 11 1 0 3.777396 -1.180785 0.869591 12 1 0 1.835198 -2.498346 0.025193 13 1 0 -1.170052 -1.208881 -1.671465 14 1 0 -1.178916 1.055045 -1.766245 15 1 0 -0.590473 2.429946 -0.767033 16 1 0 -0.539986 -2.514785 -0.609817 17 16 0 -1.832033 0.009528 0.368357 18 8 0 -1.580099 0.097693 1.765013 19 8 0 -3.081408 -0.031640 -0.319280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050898 0.6896720 0.6429170 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 336.9426279256 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 -0.033402 -0.013100 0.005546 Ang= -4.16 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) = 0.444805566804E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.30D-01 Max=4.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.99D-02 Max=8.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.23D-02 Max=1.56D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.87D-03 Max=6.13D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.29D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.40D-04 Max=2.88D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.00D-04 Max=7.93D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.70D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=7.05D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=2.14D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=5.11D-07 Max=3.43D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.10D-07 Max=9.56D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.78D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.37D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 110.11 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. Calling FoFJK, ICntrl= 100127 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 0.000873035 -0.000673031 -0.000303134 2 6 0.000183297 0.001015542 -0.000009685 3 6 -0.000010567 -0.000023382 0.000292029 4 6 -0.000116088 -0.000030199 -0.000000510 5 6 -0.000013647 0.000061942 0.000001422 6 6 -0.000018320 0.000063217 0.000347587 7 6 -0.000347376 -0.000916356 0.000713750 8 6 0.000905264 0.001055962 0.000466141 9 1 0.000033019 -0.000021499 -0.000076211 10 1 -0.000022121 -0.000003617 0.000037261 11 1 -0.000026388 0.000012267 0.000037780 12 1 0.000010393 0.000015058 -0.000025344 13 1 0.000350765 0.000580295 -0.000326605 14 1 0.000350494 -0.000755164 -0.000082310 15 1 -0.000626184 0.000144760 -0.000928039 16 1 -0.000514207 -0.000216211 -0.000755623 17 16 -0.001200353 -0.000189887 -0.000696811 18 8 0.000853235 -0.000148535 0.000098400 19 8 -0.000664251 0.000028835 0.001209902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209902 RMS 0.000500643 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000941225 RMS 0.000285202 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03933 0.00472 0.00600 0.00618 0.00814 Eigenvalues --- 0.00848 0.01088 0.01469 0.01757 0.01922 Eigenvalues --- 0.02199 0.02275 0.02398 0.02417 0.02886 Eigenvalues --- 0.02995 0.03060 0.03732 0.04066 0.04373 Eigenvalues --- 0.04463 0.04857 0.05158 0.05839 0.10316 Eigenvalues --- 0.10926 0.11056 0.11075 0.11687 0.12750 Eigenvalues --- 0.14788 0.14958 0.16176 0.25602 0.25677 Eigenvalues --- 0.26068 0.26195 0.27071 0.27365 0.27698 Eigenvalues --- 0.27985 0.31926 0.35840 0.39058 0.42850 Eigenvalues --- 0.49753 0.52400 0.57765 0.61239 0.63887 Eigenvalues --- 0.70583 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.56264 -0.56117 -0.24958 0.24394 -0.20516 D12 A31 A29 A23 R5 1 0.20128 0.12242 0.10799 0.10611 0.09473 RFO step: Lambda0=9.854682196D-06 Lambda=-8.16242083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04797052 RMS(Int)= 0.00169716 Iteration 2 RMS(Cart)= 0.00172988 RMS(Int)= 0.00023948 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00023948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75521 0.00086 0.00000 0.00327 0.00304 2.75826 R2 2.75794 0.00002 0.00000 -0.00361 -0.00364 2.75429 R3 2.59141 0.00084 0.00000 0.00489 0.00467 2.59608 R4 2.75673 -0.00004 0.00000 -0.00244 -0.00245 2.75428 R5 2.59618 0.00008 0.00000 0.00040 0.00044 2.59663 R6 2.55965 -0.00009 0.00000 0.00061 0.00064 2.56029 R7 2.05996 -0.00002 0.00000 -0.00034 -0.00034 2.05962 R8 2.73703 -0.00002 0.00000 -0.00058 -0.00053 2.73649 R9 2.05883 -0.00001 0.00000 0.00008 0.00008 2.05891 R10 2.55916 0.00000 0.00000 0.00107 0.00108 2.56024 R11 2.05886 -0.00002 0.00000 0.00006 0.00006 2.05892 R12 2.05984 -0.00002 0.00000 -0.00023 -0.00023 2.05961 R13 2.05007 0.00011 0.00000 0.00170 0.00170 2.05177 R14 2.05010 0.00003 0.00000 -0.00145 -0.00145 2.04865 R15 4.52128 0.00043 0.00000 -0.04379 -0.04356 4.47772 R16 2.05142 0.00004 0.00000 0.00036 0.00036 2.05178 R17 2.05122 -0.00001 0.00000 -0.00246 -0.00246 2.04876 R18 4.45062 0.00094 0.00000 0.02472 0.02471 4.47533 R19 2.68706 0.00029 0.00000 0.00286 0.00286 2.68992 R20 2.69608 0.00009 0.00000 -0.00225 -0.00225 2.69383 A1 2.05798 -0.00014 0.00000 0.00102 0.00117 2.05915 A2 2.10355 0.00000 0.00000 -0.01122 -0.01167 2.09188 A3 2.10898 0.00012 0.00000 0.00876 0.00901 2.11800 A4 2.05793 -0.00005 0.00000 0.00106 0.00102 2.05895 A5 2.10194 0.00007 0.00000 -0.00971 -0.00992 2.09202 A6 2.10945 -0.00004 0.00000 0.00820 0.00845 2.11790 A7 2.12136 -0.00001 0.00000 -0.00211 -0.00215 2.11921 A8 2.04338 0.00000 0.00000 0.00101 0.00103 2.04441 A9 2.11826 0.00000 0.00000 0.00116 0.00118 2.11943 A10 2.10355 0.00011 0.00000 0.00113 0.00114 2.10469 A11 2.12355 -0.00005 0.00000 -0.00072 -0.00072 2.12283 A12 2.05607 -0.00005 0.00000 -0.00041 -0.00042 2.05566 A13 2.10347 0.00010 0.00000 0.00122 0.00120 2.10467 A14 2.05601 -0.00005 0.00000 -0.00036 -0.00035 2.05566 A15 2.12369 -0.00004 0.00000 -0.00086 -0.00085 2.12284 A16 2.12121 0.00000 0.00000 -0.00199 -0.00209 2.11912 A17 2.04307 0.00000 0.00000 0.00130 0.00135 2.04442 A18 2.11871 0.00000 0.00000 0.00075 0.00080 2.11951 A19 2.18416 -0.00018 0.00000 -0.01520 -0.01543 2.16873 A20 2.10429 0.00020 0.00000 0.00979 0.00985 2.11414 A21 1.60050 -0.00028 0.00000 -0.00550 -0.00567 1.59483 A22 1.95196 -0.00006 0.00000 -0.00085 -0.00088 1.95108 A23 1.41264 0.00025 0.00000 0.03046 0.03083 1.44347 A24 1.98665 0.00013 0.00000 -0.00887 -0.00887 1.97778 A25 2.18030 -0.00013 0.00000 -0.01114 -0.01116 2.16914 A26 2.09942 0.00017 0.00000 0.01401 0.01399 2.11341 A27 1.61399 -0.00024 0.00000 -0.01859 -0.01857 1.59543 A28 1.95273 -0.00005 0.00000 -0.00161 -0.00158 1.95115 A29 1.44352 0.00004 0.00000 0.00059 0.00030 1.44382 A30 1.96506 0.00023 0.00000 0.01247 0.01265 1.97771 A31 1.28784 0.00019 0.00000 -0.00803 -0.00870 1.27913 A32 2.04683 -0.00032 0.00000 -0.06197 -0.06249 1.98433 A33 1.80417 0.00046 0.00000 0.05925 0.05902 1.86319 A34 2.01741 -0.00028 0.00000 -0.02969 -0.03095 1.98646 A35 1.81209 0.00056 0.00000 0.04903 0.04882 1.86091 A36 2.25280 -0.00031 0.00000 -0.00389 -0.00319 2.24962 D1 -0.00738 0.00003 0.00000 0.00742 0.00732 -0.00005 D2 -2.97229 0.00011 0.00000 0.00935 0.00919 -2.96310 D3 2.96526 -0.00009 0.00000 -0.00118 -0.00124 2.96402 D4 0.00035 -0.00001 0.00000 0.00075 0.00062 0.00097 D5 -0.02588 0.00000 0.00000 0.00009 0.00013 -0.02575 D6 3.13667 -0.00003 0.00000 -0.00334 -0.00336 3.13331 D7 -2.99797 0.00013 0.00000 0.01074 0.01095 -2.98703 D8 0.16458 0.00010 0.00000 0.00731 0.00746 0.17203 D9 0.63666 0.00000 0.00000 0.00415 0.00401 0.64067 D10 -2.84086 -0.00017 0.00000 -0.01966 -0.01966 -2.86051 D11 -0.76150 -0.00013 0.00000 -0.03071 -0.03088 -0.79238 D12 -2.67886 -0.00015 0.00000 -0.00554 -0.00571 -2.68456 D13 0.12681 -0.00032 0.00000 -0.02935 -0.02937 0.09744 D14 2.20617 -0.00028 0.00000 -0.04039 -0.04060 2.16558 D15 0.03632 -0.00005 0.00000 -0.01061 -0.01051 0.02581 D16 -3.12559 -0.00003 0.00000 -0.00754 -0.00750 -3.13309 D17 3.00044 -0.00012 0.00000 -0.01445 -0.01436 2.98607 D18 -0.16147 -0.00010 0.00000 -0.01138 -0.01135 -0.17282 D19 -0.66891 0.00014 0.00000 0.02689 0.02678 -0.64213 D20 2.83744 0.00020 0.00000 0.02256 0.02249 2.85993 D21 0.77678 0.00002 0.00000 0.01513 0.01494 0.79172 D22 2.65462 0.00023 0.00000 0.02968 0.02955 2.68417 D23 -0.12221 0.00028 0.00000 0.02535 0.02526 -0.09695 D24 -2.18287 0.00011 0.00000 0.01792 0.01771 -2.16516 D25 -0.03240 0.00003 0.00000 0.00599 0.00597 -0.02643 D26 3.11358 0.00005 0.00000 0.00663 0.00659 3.12017 D27 3.13038 0.00001 0.00000 0.00279 0.00283 3.13321 D28 -0.00683 0.00002 0.00000 0.00343 0.00345 -0.00338 D29 -0.00200 0.00000 0.00000 0.00199 0.00195 -0.00005 D30 -3.13949 0.00003 0.00000 0.00263 0.00263 -3.13686 D31 3.13538 -0.00001 0.00000 0.00138 0.00135 3.13673 D32 -0.00211 0.00001 0.00000 0.00201 0.00203 -0.00008 D33 0.03141 -0.00002 0.00000 -0.00498 -0.00495 0.02647 D34 -3.13205 0.00002 0.00000 -0.00139 -0.00130 -3.13335 D35 -3.11444 -0.00004 0.00000 -0.00563 -0.00565 -3.12009 D36 0.00529 0.00000 0.00000 -0.00205 -0.00201 0.00328 D37 0.84734 0.00007 0.00000 0.03058 0.03073 0.87808 D38 -1.08760 0.00027 0.00000 0.06059 0.06000 -1.02760 D39 2.60591 0.00059 0.00000 0.06609 0.06635 2.67226 D40 -1.34024 0.00023 0.00000 0.04739 0.04754 -1.29269 D41 3.00800 0.00043 0.00000 0.07740 0.07681 3.08481 D42 0.41833 0.00074 0.00000 0.08290 0.08316 0.50149 D43 3.02378 0.00019 0.00000 0.03569 0.03587 3.05965 D44 1.08884 0.00039 0.00000 0.06570 0.06514 1.15398 D45 -1.50083 0.00071 0.00000 0.07120 0.07149 -1.42934 D46 -0.84732 -0.00021 0.00000 -0.03006 -0.03029 -0.87761 D47 1.12399 -0.00046 0.00000 -0.09896 -0.09862 1.02537 D48 -2.59551 -0.00060 0.00000 -0.07896 -0.07927 -2.67479 D49 1.33259 -0.00032 0.00000 -0.03898 -0.03912 1.29347 D50 -2.97929 -0.00057 0.00000 -0.10788 -0.10745 -3.08673 D51 -0.41561 -0.00070 0.00000 -0.08788 -0.08810 -0.50371 D52 -3.01823 -0.00035 0.00000 -0.04023 -0.04042 -3.05866 D53 -1.04692 -0.00060 0.00000 -0.10913 -0.10875 -1.15567 D54 1.51676 -0.00074 0.00000 -0.08913 -0.08941 1.42735 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.295374 0.001800 NO RMS Displacement 0.048201 0.001200 NO Predicted change in Energy=-4.512838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805864 -0.744219 -0.412963 2 6 0 0.794622 0.714465 -0.463652 3 6 0 1.970445 1.424460 0.023850 4 6 0 3.057333 0.758846 0.483466 5 6 0 3.068444 -0.688330 0.533669 6 6 0 1.992125 -1.400746 0.121910 7 6 0 -0.348539 -1.446104 -0.661949 8 6 0 -0.370740 1.379858 -0.759061 9 1 0 1.944250 2.513436 -0.012712 10 1 0 3.945634 1.285828 0.830280 11 1 0 3.964571 -1.176337 0.915619 12 1 0 1.982610 -2.489911 0.160751 13 1 0 -1.092545 -1.157560 -1.398189 14 1 0 -1.110205 1.030629 -1.473272 15 1 0 -0.478085 2.439005 -0.553936 16 1 0 -0.440586 -2.490090 -0.384662 17 16 0 -1.600190 0.007656 0.728917 18 8 0 -1.133983 0.055445 2.073001 19 8 0 -2.941612 -0.016640 0.247170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459607 0.000000 3 C 2.500045 1.457502 0.000000 4 C 2.851649 2.453337 1.354848 0.000000 5 C 2.453264 2.851797 2.435035 1.448089 0.000000 6 C 1.457509 2.500202 2.826990 2.435001 1.354823 7 C 1.373784 2.452386 3.753418 4.215892 3.698581 8 C 2.452730 1.374076 2.469026 3.698813 4.216223 9 H 3.473966 2.182038 1.089904 2.136289 3.437099 10 H 3.940165 3.453924 2.137971 1.089527 2.180537 11 H 3.453880 3.940317 3.396459 2.180544 1.089532 12 H 2.182044 3.474077 3.916783 3.437091 2.136304 13 H 2.178412 2.817665 4.250992 4.943149 4.611516 14 H 2.818805 2.178912 3.447736 4.612056 4.944061 15 H 3.435304 2.145222 2.712645 4.049484 4.851905 16 H 2.145345 3.435280 4.615588 4.852284 4.050057 17 S 2.767364 2.767115 3.905623 4.724093 4.724263 18 O 3.253074 3.253988 3.963672 4.537458 4.536865 19 O 3.874110 3.872884 5.123958 6.053475 6.054257 6 7 8 9 10 6 C 0.000000 7 C 2.468846 0.000000 8 C 3.753798 2.827716 0.000000 9 H 3.916789 4.621293 2.683509 0.000000 10 H 3.396420 5.303784 4.600645 2.494633 0.000000 11 H 2.137961 4.600480 5.304112 4.307890 2.463716 12 H 1.089899 2.683398 4.621625 5.006500 4.307892 13 H 3.447467 1.085749 2.714401 4.961641 6.026563 14 H 4.252134 2.715250 1.085755 3.696166 5.561743 15 H 4.615452 3.888768 1.084155 2.483178 4.776522 16 H 2.713184 1.084098 3.888643 5.555273 5.913761 17 S 3.905993 2.369505 2.368240 4.403635 5.692114 18 O 3.962297 3.217378 3.218259 4.457291 5.372217 19 O 5.125739 3.097401 3.093879 5.508219 7.033534 11 12 13 14 15 11 H 0.000000 12 H 2.494689 0.000000 13 H 5.561338 3.696219 0.000000 14 H 6.027508 4.962835 2.189548 0.000000 15 H 5.913331 5.555179 3.745077 1.796740 0.000000 16 H 4.777246 2.483818 1.796643 3.745521 4.932143 17 S 5.692387 4.404215 2.477905 2.477135 2.969223 18 O 5.371413 4.455187 3.677262 3.677989 3.607265 19 O 7.034706 5.511125 2.725427 2.722269 3.569444 16 17 18 19 16 H 0.000000 17 S 2.970434 0.000000 18 O 3.605642 1.423445 0.000000 19 O 3.573836 1.425512 2.570287 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 0.656500 -0.729402 -0.643498 2 6 0 0.655952 0.730205 -0.642734 3 6 0 1.802517 1.413889 -0.057688 4 6 0 2.855005 0.724494 0.444923 5 6 0 2.855511 -0.723594 0.444075 6 6 0 1.803490 -1.413101 -0.059290 7 6 0 -0.483606 -1.413551 -0.989018 8 6 0 -0.485155 1.414164 -0.986477 9 1 0 1.784261 2.503640 -0.056954 10 1 0 3.722501 1.232363 0.865149 11 1 0 3.723400 -1.231353 0.863635 12 1 0 1.785963 -2.502858 -0.059991 13 1 0 -1.178479 -1.093748 -1.759556 14 1 0 -1.180154 1.095798 -1.757505 15 1 0 -0.599712 2.466178 -0.750816 16 1 0 -0.598223 -2.465963 -0.755437 17 16 0 -1.812540 -0.000584 0.371868 18 8 0 -1.431311 -0.003669 1.743309 19 8 0 -3.121214 0.002002 -0.193330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051567 0.7004956 0.6540178 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6789815038 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.020004 -0.006230 0.002427 Ang= -2.42 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) = 0.400660978397E-02 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.33D-01 Max=4.83D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.35D-02 Max=8.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.52D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=6.94D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.80D-04 Max=2.75D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.93D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.57D-05 Max=2.35D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.73D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.17D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.48D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.88D-08 Max=3.61D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.69D-09 Max=9.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.92 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. Calling FoFJK, ICntrl= 100127 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 0.000145054 -0.000141227 -0.000093085 2 6 -0.000028163 0.000238848 -0.000050389 3 6 0.000026002 0.000008985 0.000048475 4 6 -0.000025385 0.000014220 -0.000008811 5 6 -0.000003827 -0.000006989 0.000000357 6 6 0.000030647 0.000003071 0.000049941 7 6 -0.000044873 -0.000341623 0.000025528 8 6 0.000240027 0.000270996 0.000069394 9 1 0.000005196 -0.000004514 -0.000008906 10 1 -0.000003189 -0.000001029 0.000002830 11 1 -0.000005015 0.000002823 0.000004104 12 1 0.000001235 0.000002649 -0.000002128 13 1 0.000021749 0.000056202 -0.000057680 14 1 0.000054987 -0.000069949 -0.000058248 15 1 -0.000080536 0.000013552 -0.000108275 16 1 -0.000051037 -0.000032704 -0.000088233 17 16 -0.000015550 -0.000022993 -0.000139925 18 8 -0.000092911 0.000022414 0.000134250 19 8 -0.000174411 -0.000012733 0.000280802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341623 RMS 0.000100706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296072 RMS 0.000066619 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04131 0.00524 0.00662 0.00665 0.00758 Eigenvalues --- 0.00851 0.01092 0.01462 0.01738 0.01960 Eigenvalues --- 0.02184 0.02274 0.02387 0.02409 0.02885 Eigenvalues --- 0.03022 0.03188 0.03765 0.04062 0.04338 Eigenvalues --- 0.04522 0.04981 0.05002 0.05704 0.10315 Eigenvalues --- 0.10929 0.11042 0.11054 0.12151 0.12764 Eigenvalues --- 0.14794 0.14945 0.16026 0.25634 0.25680 Eigenvalues --- 0.26057 0.26205 0.27070 0.27391 0.27710 Eigenvalues --- 0.27989 0.31740 0.35758 0.39193 0.42867 Eigenvalues --- 0.49800 0.52298 0.57121 0.60870 0.63755 Eigenvalues --- 0.70487 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.56685 -0.56675 -0.24346 0.24324 -0.20070 D12 A31 A29 A23 R5 1 0.20041 0.12037 0.10435 0.10413 0.09707 RFO step: Lambda0=1.383348013D-06 Lambda=-1.10859502D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00409954 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75826 0.00026 0.00000 0.00044 0.00044 2.75870 R2 2.75429 0.00003 0.00000 -0.00038 -0.00038 2.75391 R3 2.59608 0.00020 0.00000 0.00094 0.00094 2.59702 R4 2.75428 0.00002 0.00000 -0.00037 -0.00037 2.75391 R5 2.59663 -0.00002 0.00000 0.00040 0.00040 2.59703 R6 2.56029 -0.00002 0.00000 0.00012 0.00012 2.56041 R7 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R8 2.73649 0.00001 0.00000 -0.00020 -0.00020 2.73629 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56024 0.00000 0.00000 0.00017 0.00017 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05177 0.00004 0.00000 0.00026 0.00026 2.05203 R14 2.04865 0.00001 0.00000 -0.00018 -0.00018 2.04847 R15 4.47772 0.00025 0.00000 -0.00280 -0.00280 4.47492 R16 2.05178 0.00002 0.00000 0.00026 0.00026 2.05204 R17 2.04876 0.00000 0.00000 -0.00028 -0.00028 2.04847 R18 4.47533 0.00030 0.00000 -0.00054 -0.00054 4.47478 R19 2.68992 0.00010 0.00000 0.00092 0.00092 2.69084 R20 2.69383 0.00007 0.00000 0.00039 0.00039 2.69421 A1 2.05915 -0.00005 0.00000 -0.00005 -0.00005 2.05910 A2 2.09188 0.00003 0.00000 -0.00073 -0.00074 2.09115 A3 2.11800 0.00001 0.00000 0.00052 0.00052 2.11851 A4 2.05895 -0.00002 0.00000 0.00015 0.00015 2.05910 A5 2.09202 0.00003 0.00000 -0.00087 -0.00087 2.09114 A6 2.11790 -0.00001 0.00000 0.00061 0.00062 2.11852 A7 2.11921 0.00000 0.00000 -0.00016 -0.00016 2.11904 A8 2.04441 0.00000 0.00000 0.00011 0.00011 2.04453 A9 2.11943 0.00000 0.00000 0.00005 0.00005 2.11949 A10 2.10469 0.00003 0.00000 0.00008 0.00007 2.10477 A11 2.12283 -0.00001 0.00000 -0.00010 -0.00010 2.12273 A12 2.05566 -0.00001 0.00000 0.00002 0.00002 2.05568 A13 2.10467 0.00003 0.00000 0.00009 0.00009 2.10477 A14 2.05566 -0.00001 0.00000 0.00002 0.00002 2.05568 A15 2.12284 -0.00001 0.00000 -0.00011 -0.00011 2.12273 A16 2.11912 0.00001 0.00000 -0.00008 -0.00008 2.11904 A17 2.04442 0.00000 0.00000 0.00011 0.00011 2.04453 A18 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A19 2.16873 -0.00004 0.00000 -0.00183 -0.00183 2.16691 A20 2.11414 0.00004 0.00000 0.00107 0.00107 2.11521 A21 1.59483 -0.00006 0.00000 -0.00043 -0.00043 1.59440 A22 1.95108 -0.00001 0.00000 -0.00016 -0.00016 1.95092 A23 1.44347 0.00003 0.00000 0.00264 0.00264 1.44610 A24 1.97778 0.00004 0.00000 0.00012 0.00012 1.97790 A25 2.16914 -0.00004 0.00000 -0.00224 -0.00224 2.16690 A26 2.11341 0.00004 0.00000 0.00180 0.00179 2.11520 A27 1.59543 -0.00002 0.00000 -0.00100 -0.00100 1.59443 A28 1.95115 -0.00001 0.00000 -0.00023 -0.00024 1.95092 A29 1.44382 0.00002 0.00000 0.00232 0.00232 1.44614 A30 1.97771 0.00002 0.00000 0.00016 0.00016 1.97787 A31 1.27913 0.00004 0.00000 -0.00014 -0.00015 1.27899 A32 1.98433 0.00005 0.00000 -0.00186 -0.00187 1.98247 A33 1.86319 0.00009 0.00000 0.00618 0.00617 1.86936 A34 1.98646 0.00000 0.00000 -0.00400 -0.00400 1.98246 A35 1.86091 0.00015 0.00000 0.00843 0.00842 1.86933 A36 2.24962 -0.00020 0.00000 -0.00542 -0.00541 2.24421 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.96310 0.00001 0.00000 0.00066 0.00066 -2.96244 D3 2.96402 -0.00002 0.00000 -0.00157 -0.00157 2.96245 D4 0.00097 -0.00001 0.00000 -0.00096 -0.00096 0.00001 D5 -0.02575 0.00000 0.00000 0.00041 0.00041 -0.02534 D6 3.13331 -0.00001 0.00000 0.00010 0.00010 3.13341 D7 -2.98703 0.00003 0.00000 0.00219 0.00219 -2.98484 D8 0.17203 0.00002 0.00000 0.00188 0.00188 0.17391 D9 0.64067 0.00001 0.00000 0.00219 0.00219 0.64286 D10 -2.86051 -0.00001 0.00000 -0.00105 -0.00105 -2.86157 D11 -0.79238 0.00001 0.00000 -0.00083 -0.00083 -0.79321 D12 -2.68456 -0.00002 0.00000 0.00045 0.00045 -2.68412 D13 0.09744 -0.00004 0.00000 -0.00280 -0.00280 0.09464 D14 2.16558 -0.00002 0.00000 -0.00258 -0.00258 2.16300 D15 0.02581 0.00000 0.00000 -0.00047 -0.00047 0.02534 D16 -3.13309 0.00000 0.00000 -0.00032 -0.00032 -3.13341 D17 2.98607 -0.00001 0.00000 -0.00124 -0.00124 2.98483 D18 -0.17282 -0.00001 0.00000 -0.00110 -0.00110 -0.17392 D19 -0.64213 -0.00002 0.00000 -0.00077 -0.00077 -0.64290 D20 2.85993 0.00002 0.00000 0.00165 0.00165 2.86158 D21 0.79172 0.00000 0.00000 0.00151 0.00151 0.79323 D22 2.68417 -0.00001 0.00000 -0.00009 -0.00009 2.68408 D23 -0.09695 0.00003 0.00000 0.00233 0.00233 -0.09462 D24 -2.16516 0.00001 0.00000 0.00219 0.00219 -2.16297 D25 -0.02643 0.00000 0.00000 0.00043 0.00043 -0.02600 D26 3.12017 0.00000 0.00000 0.00051 0.00051 3.12068 D27 3.13321 0.00000 0.00000 0.00028 0.00028 3.13349 D28 -0.00338 0.00000 0.00000 0.00036 0.00036 -0.00302 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 -3.13686 0.00000 0.00000 0.00016 0.00016 -3.13670 D31 3.13673 0.00000 0.00000 -0.00003 -0.00003 3.13670 D32 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D33 0.02647 0.00000 0.00000 -0.00047 -0.00047 0.02600 D34 -3.13335 0.00001 0.00000 -0.00014 -0.00014 -3.13349 D35 -3.12009 0.00000 0.00000 -0.00059 -0.00059 -3.12068 D36 0.00328 0.00000 0.00000 -0.00026 -0.00026 0.00302 D37 0.87808 -0.00004 0.00000 0.00165 0.00165 0.87973 D38 -1.02760 -0.00004 0.00000 0.00581 0.00581 -1.02180 D39 2.67226 0.00011 0.00000 0.00916 0.00917 2.68143 D40 -1.29269 -0.00001 0.00000 0.00359 0.00359 -1.28911 D41 3.08481 -0.00001 0.00000 0.00775 0.00775 3.09256 D42 0.50149 0.00014 0.00000 0.01110 0.01111 0.51260 D43 3.05965 -0.00001 0.00000 0.00267 0.00267 3.06233 D44 1.15398 -0.00001 0.00000 0.00683 0.00683 1.16080 D45 -1.42934 0.00014 0.00000 0.01019 0.01019 -1.41915 D46 -0.87761 -0.00002 0.00000 -0.00212 -0.00212 -0.87972 D47 1.02537 0.00006 0.00000 -0.00357 -0.00357 1.02181 D48 -2.67479 -0.00009 0.00000 -0.00669 -0.00670 -2.68148 D49 1.29347 -0.00006 0.00000 -0.00438 -0.00438 1.28909 D50 -3.08673 0.00002 0.00000 -0.00583 -0.00583 -3.09256 D51 -0.50371 -0.00013 0.00000 -0.00895 -0.00896 -0.51267 D52 -3.05866 -0.00006 0.00000 -0.00367 -0.00367 -3.06233 D53 -1.15567 0.00001 0.00000 -0.00512 -0.00512 -1.16079 D54 1.42735 -0.00013 0.00000 -0.00824 -0.00825 1.41910 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.027656 0.001800 NO RMS Displacement 0.004101 0.001200 NO Predicted change in Energy=-4.856800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806117 -0.744179 -0.414729 2 6 0 0.795043 0.714753 -0.465034 3 6 0 1.969968 1.424627 0.024219 4 6 0 3.055992 0.758766 0.485702 5 6 0 3.066977 -0.688316 0.535599 6 6 0 1.991416 -1.400772 0.121642 7 6 0 -0.349326 -1.445241 -0.663962 8 6 0 -0.370774 1.379382 -0.761352 9 1 0 1.943986 2.513594 -0.012378 10 1 0 3.943628 1.285678 0.834344 11 1 0 3.962318 -1.176443 0.919240 12 1 0 1.981969 -2.489942 0.160147 13 1 0 -1.091246 -1.155195 -1.401920 14 1 0 -1.107806 1.027988 -1.477218 15 1 0 -0.480343 2.438559 -0.558363 16 1 0 -0.442932 -2.489460 -0.388441 17 16 0 -1.597577 0.007425 0.728578 18 8 0 -1.123536 0.057311 2.070360 19 8 0 -2.944461 -0.018842 0.261805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500189 1.457305 0.000000 4 C 2.851588 2.453105 1.354912 0.000000 5 C 2.453106 2.851587 2.435050 1.447984 0.000000 6 C 1.457307 2.500188 2.827160 2.435050 1.354911 7 C 1.374283 2.452494 3.753513 4.216108 3.699055 8 C 2.452494 1.374287 2.469461 3.699058 4.216110 9 H 3.474150 2.181925 1.089891 2.136367 3.437094 10 H 3.940111 3.453682 2.137976 1.089534 2.180463 11 H 3.453684 3.940110 3.396482 2.180463 1.089534 12 H 2.181926 3.474149 3.916947 3.437094 2.136366 13 H 2.177950 2.816478 4.249751 4.942261 4.611157 14 H 2.816480 2.177950 3.447365 4.611155 4.942261 15 H 3.435903 2.146353 2.715047 4.051844 4.853615 16 H 2.146351 3.435903 4.616541 4.853614 4.051843 17 S 2.765828 2.765801 3.902814 4.720085 4.720101 18 O 3.246786 3.246753 3.952975 4.524559 4.524583 19 O 3.879517 3.879478 5.127540 6.054770 6.054795 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753515 2.826383 0.000000 9 H 3.916947 4.621279 2.684309 0.000000 10 H 3.396482 5.303988 4.600987 2.494651 0.000000 11 H 2.137976 4.600984 5.303991 4.307894 2.463655 12 H 1.089891 2.684305 4.621280 5.006654 4.307894 13 H 3.447369 1.085889 2.711731 4.960189 6.025669 14 H 4.249753 2.711741 1.085890 3.696785 5.561178 15 H 4.616543 3.887444 1.084005 2.486182 4.779151 16 H 2.715046 1.084004 3.887442 5.556019 5.915131 17 S 3.902853 2.368024 2.367954 4.401428 5.687712 18 O 3.953029 3.214590 3.214517 4.447563 5.358430 19 O 5.127598 3.102642 3.102539 5.512289 7.033871 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561182 3.696790 0.000000 14 H 6.025669 4.960192 2.184544 0.000000 15 H 5.915132 5.556020 3.741639 1.796585 0.000000 16 H 4.779150 2.486181 1.796583 3.741648 4.931089 17 S 5.687735 4.401489 2.479331 2.479307 2.968980 18 O 5.358465 4.447648 3.678036 3.678012 3.604751 19 O 7.033908 5.512385 2.737461 2.737400 3.575385 16 17 18 19 16 H 0.000000 17 S 2.969068 0.000000 18 O 3.604853 1.423932 0.000000 19 O 3.575531 1.425715 2.567574 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 0.656071 -0.729954 -0.645234 2 6 0 0.656041 0.729886 -0.645283 3 6 0 1.801625 1.413590 -0.058834 4 6 0 2.852831 0.724042 0.446415 5 6 0 2.852862 -0.723942 0.446464 6 6 0 1.801686 -1.413570 -0.058738 7 6 0 -0.485140 -1.413262 -0.990752 8 6 0 -0.485206 1.413121 -0.990844 9 1 0 1.783863 2.503337 -0.059035 10 1 0 3.719572 1.231910 0.868213 11 1 0 3.719624 -1.231745 0.868297 12 1 0 1.783970 -2.503317 -0.058865 13 1 0 -1.177540 -1.092380 -1.763261 14 1 0 -1.177573 1.092164 -1.763355 15 1 0 -0.601638 2.465480 -0.758358 16 1 0 -0.601532 -2.465609 -0.758190 17 16 0 -1.810773 0.000001 0.370468 18 8 0 -1.421914 0.000078 1.740275 19 8 0 -3.125710 0.000007 -0.180537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052972 0.7011186 0.6546358 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7119488926 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000469 -0.000362 0.000083 Ang= 0.07 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) = 0.400173806855E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.33D-01 Max=5.94D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.83D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.54D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.83D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.94D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.47D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.97D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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. Calling FoFJK, ICntrl= 100127 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 0.000000942 -0.000001021 0.000000221 2 6 -0.000000125 0.000001526 -0.000000133 3 6 0.000000278 0.000000194 0.000000316 4 6 0.000000030 0.000000173 -0.000000034 5 6 0.000000061 -0.000000142 -0.000000010 6 6 0.000000179 -0.000000145 0.000000353 7 6 -0.000000572 -0.000002751 0.000000136 8 6 0.000001604 0.000002927 -0.000000679 9 1 0.000000008 0.000000011 0.000000003 10 1 0.000000000 -0.000000001 -0.000000006 11 1 0.000000005 -0.000000003 -0.000000014 12 1 0.000000018 -0.000000009 -0.000000016 13 1 0.000000082 0.000000088 -0.000000398 14 1 0.000000122 0.000000079 -0.000000645 15 1 -0.000000290 0.000000222 -0.000000351 16 1 -0.000000200 -0.000000312 -0.000000375 17 16 -0.000001084 -0.000000172 0.000000646 18 8 0.000000579 -0.000000164 -0.000000029 19 8 -0.000001640 -0.000000500 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002927 RMS 0.000000742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002940 RMS 0.000000590 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04197 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12196 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31690 0.35718 0.39205 0.42878 Eigenvalues --- 0.49759 0.52289 0.57015 0.60772 0.63732 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.56794 -0.56793 -0.24226 0.24225 -0.19986 D12 A31 A29 A23 R5 1 0.19985 0.12036 0.10382 0.10382 0.09791 RFO step: Lambda0=1.004427548D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47492 0.00000 0.00000 -0.00008 -0.00008 4.47484 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47478 0.00000 0.00000 0.00005 0.00005 4.47484 R19 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16691 0.00000 0.00000 -0.00001 -0.00001 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.44610 0.00000 0.00000 0.00004 0.00004 1.44614 A24 1.97790 0.00000 0.00000 -0.00001 -0.00001 1.97789 A25 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A26 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A27 1.59443 0.00000 0.00000 -0.00002 -0.00002 1.59440 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.44614 0.00000 0.00000 0.00000 0.00000 1.44614 A30 1.97787 0.00000 0.00000 0.00002 0.00002 1.97789 A31 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A32 1.98247 0.00000 0.00000 -0.00005 -0.00005 1.98242 A33 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A34 1.98246 0.00000 0.00000 -0.00004 -0.00004 1.98242 A35 1.86933 0.00000 0.00000 0.00008 0.00008 1.86940 A36 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D3 2.96245 0.00000 0.00000 -0.00001 -0.00001 2.96244 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98484 0.00000 0.00000 0.00000 0.00000 -2.98483 D8 0.17391 0.00000 0.00000 0.00000 0.00000 0.17392 D9 0.64286 0.00000 0.00000 0.00004 0.00004 0.64290 D10 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D11 -0.79321 0.00000 0.00000 -0.00001 -0.00001 -0.79322 D12 -2.68412 0.00000 0.00000 0.00003 0.00003 -2.68408 D13 0.09464 0.00000 0.00000 -0.00001 -0.00001 0.09463 D14 2.16300 0.00000 0.00000 -0.00002 -0.00002 2.16298 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D18 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D19 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D20 2.86158 0.00000 0.00000 0.00000 0.00000 2.86157 D21 0.79323 0.00000 0.00000 -0.00001 -0.00001 0.79322 D22 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D23 -0.09462 0.00000 0.00000 0.00000 0.00000 -0.09463 D24 -2.16297 0.00000 0.00000 -0.00001 -0.00001 -2.16298 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87973 0.00000 0.00000 0.00001 0.00001 0.87973 D38 -1.02180 0.00000 0.00000 0.00004 0.00004 -1.02176 D39 2.68143 0.00000 0.00000 0.00008 0.00008 2.68151 D40 -1.28911 0.00000 0.00000 0.00002 0.00002 -1.28909 D41 3.09256 0.00000 0.00000 0.00005 0.00005 3.09261 D42 0.51260 0.00000 0.00000 0.00010 0.00010 0.51270 D43 3.06233 0.00000 0.00000 0.00001 0.00001 3.06233 D44 1.16080 0.00000 0.00000 0.00004 0.00004 1.16084 D45 -1.41915 0.00000 0.00000 0.00008 0.00008 -1.41907 D46 -0.87972 0.00000 0.00000 -0.00001 -0.00001 -0.87973 D47 1.02181 0.00000 0.00000 -0.00005 -0.00005 1.02176 D48 -2.68148 0.00000 0.00000 -0.00003 -0.00003 -2.68151 D49 1.28909 0.00000 0.00000 -0.00001 -0.00001 1.28909 D50 -3.09256 0.00000 0.00000 -0.00005 -0.00005 -3.09261 D51 -0.51267 0.00000 0.00000 -0.00003 -0.00003 -0.51270 D52 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D53 -1.16079 0.00000 0.00000 -0.00005 -0.00005 -1.16084 D54 1.41910 0.00000 0.00000 -0.00003 -0.00003 1.41907 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-3.079243D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9775 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8139 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9776 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8137 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.382 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4377 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1546 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1924 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3524 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7793 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8556 -DE/DX = 0.0 ! ! A24 A(16,7,17) 113.3252 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1541 -DE/DX = 0.0 ! ! A26 A(2,8,15) 121.1922 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3539 -DE/DX = 0.0 ! ! A28 A(14,8,15) 111.7793 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8578 -DE/DX = 0.0 ! ! A30 A(15,8,17) 113.3236 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2806 -DE/DX = 0.0 ! ! A32 A(7,17,18) 113.5869 -DE/DX = 0.0 ! ! A33 A(7,17,19) 107.1067 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5864 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.1045 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7356 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7358 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4519 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5311 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0185 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9645 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8334 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9558 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4475 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7885 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4224 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9307 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.531 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0181 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9649 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8357 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9562 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4489 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7865 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4215 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9289 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4896 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5356 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7195 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7195 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4896 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5356 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1729 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4046 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -58.5446 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 153.6348 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8603 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 177.1906 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 29.3699 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 175.4583 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) 66.5092 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) -81.3114 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.4045 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 58.5452 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -153.6376 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8595 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -177.1907 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -29.3736 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -175.4583 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) -66.5086 -DE/DX = 0.0 ! ! D54 D(15,8,17,19) 81.3085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806117 -0.744179 -0.414729 2 6 0 0.795043 0.714753 -0.465034 3 6 0 1.969968 1.424627 0.024219 4 6 0 3.055992 0.758766 0.485702 5 6 0 3.066977 -0.688316 0.535599 6 6 0 1.991416 -1.400772 0.121642 7 6 0 -0.349326 -1.445241 -0.663962 8 6 0 -0.370774 1.379382 -0.761352 9 1 0 1.943986 2.513594 -0.012378 10 1 0 3.943628 1.285678 0.834344 11 1 0 3.962318 -1.176443 0.919240 12 1 0 1.981969 -2.489942 0.160147 13 1 0 -1.091246 -1.155195 -1.401920 14 1 0 -1.107806 1.027988 -1.477218 15 1 0 -0.480343 2.438559 -0.558363 16 1 0 -0.442932 -2.489460 -0.388441 17 16 0 -1.597577 0.007425 0.728578 18 8 0 -1.123536 0.057311 2.070360 19 8 0 -2.944461 -0.018842 0.261805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500189 1.457305 0.000000 4 C 2.851588 2.453105 1.354912 0.000000 5 C 2.453106 2.851587 2.435050 1.447984 0.000000 6 C 1.457307 2.500188 2.827160 2.435050 1.354911 7 C 1.374283 2.452494 3.753513 4.216108 3.699055 8 C 2.452494 1.374287 2.469461 3.699058 4.216110 9 H 3.474150 2.181925 1.089891 2.136367 3.437094 10 H 3.940111 3.453682 2.137976 1.089534 2.180463 11 H 3.453684 3.940110 3.396482 2.180463 1.089534 12 H 2.181926 3.474149 3.916947 3.437094 2.136366 13 H 2.177950 2.816478 4.249751 4.942261 4.611157 14 H 2.816480 2.177950 3.447365 4.611155 4.942261 15 H 3.435903 2.146353 2.715047 4.051844 4.853615 16 H 2.146351 3.435903 4.616541 4.853614 4.051843 17 S 2.765828 2.765801 3.902814 4.720085 4.720101 18 O 3.246786 3.246753 3.952975 4.524559 4.524583 19 O 3.879517 3.879478 5.127540 6.054770 6.054795 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753515 2.826383 0.000000 9 H 3.916947 4.621279 2.684309 0.000000 10 H 3.396482 5.303988 4.600987 2.494651 0.000000 11 H 2.137976 4.600984 5.303991 4.307894 2.463655 12 H 1.089891 2.684305 4.621280 5.006654 4.307894 13 H 3.447369 1.085889 2.711731 4.960189 6.025669 14 H 4.249753 2.711741 1.085890 3.696785 5.561178 15 H 4.616543 3.887444 1.084005 2.486182 4.779151 16 H 2.715046 1.084004 3.887442 5.556019 5.915131 17 S 3.902853 2.368024 2.367954 4.401428 5.687712 18 O 3.953029 3.214590 3.214517 4.447563 5.358430 19 O 5.127598 3.102642 3.102539 5.512289 7.033871 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561182 3.696790 0.000000 14 H 6.025669 4.960192 2.184544 0.000000 15 H 5.915132 5.556020 3.741639 1.796585 0.000000 16 H 4.779150 2.486181 1.796583 3.741648 4.931089 17 S 5.687735 4.401489 2.479331 2.479307 2.968980 18 O 5.358465 4.447648 3.678036 3.678012 3.604751 19 O 7.033908 5.512385 2.737461 2.737400 3.575385 16 17 18 19 16 H 0.000000 17 S 2.969068 0.000000 18 O 3.604853 1.423932 0.000000 19 O 3.575531 1.425715 2.567574 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 0.656071 -0.729954 -0.645234 2 6 0 0.656041 0.729886 -0.645283 3 6 0 1.801625 1.413590 -0.058834 4 6 0 2.852831 0.724042 0.446415 5 6 0 2.852862 -0.723942 0.446464 6 6 0 1.801686 -1.413570 -0.058738 7 6 0 -0.485140 -1.413262 -0.990752 8 6 0 -0.485206 1.413121 -0.990844 9 1 0 1.783863 2.503337 -0.059035 10 1 0 3.719572 1.231910 0.868213 11 1 0 3.719624 -1.231745 0.868297 12 1 0 1.783970 -2.503317 -0.058865 13 1 0 -1.177540 -1.092380 -1.763261 14 1 0 -1.177573 1.092164 -1.763355 15 1 0 -0.601638 2.465480 -0.758358 16 1 0 -0.601532 -2.465609 -0.758190 17 16 0 -1.810773 0.000001 0.370468 18 8 0 -1.421914 0.000078 1.740275 19 8 0 -3.125710 0.000007 -0.180537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052972 0.7011186 0.6546358 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.06067 0.41304 -0.05957 -0.25025 -0.30073 2 1PX -0.02543 0.02945 -0.00346 0.18557 -0.00027 3 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06584 -0.01899 5 2 C 1S 0.06067 0.41304 -0.05957 -0.25025 0.30073 6 1PX -0.02543 0.02945 -0.00346 0.18557 0.00026 7 1PY -0.01004 -0.06035 0.00581 0.02708 0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 0.01897 9 3 C 1S 0.01806 0.32673 -0.04898 0.17465 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY -0.00713 -0.11650 0.01663 -0.06354 -0.00332 12 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04780 0.38778 0.17280 14 1PX -0.00569 -0.09897 0.01416 -0.03797 -0.07633 15 1PY -0.00162 -0.04477 0.00723 -0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04780 0.38778 -0.17280 18 1PX -0.00569 -0.09897 0.01416 -0.03798 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03666 21 6 C 1S 0.01806 0.32673 -0.04898 0.17465 -0.38235 22 1PX -0.00965 -0.01727 -0.00023 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38 14 H 1S 0.82429 39 15 H 1S 0.83411 40 16 H 1S 0.83412 41 17 S 1S 1.80177 42 1PX 0.81611 43 1PY 0.75529 44 1PZ 0.80751 45 1D 0 0.10736 46 1D+1 0.20229 47 1D-1 0.05506 48 1D+2 0.06770 49 1D-2 0.04650 50 18 O 1S 1.87481 51 1PX 1.66812 52 1PY 1.63618 53 1PZ 1.46480 54 19 O 1S 1.87419 55 1PX 1.51519 56 1PY 1.64442 57 1PZ 1.63909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948802 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125516 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824296 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824293 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659578 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643911 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672883 Mulliken charges: 1 1 C 0.051198 2 C 0.051207 3 C -0.172172 4 C -0.125511 5 C -0.125516 6 C -0.172167 7 C -0.412630 8 C -0.412644 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175704 14 H 0.175707 15 H 0.165885 16 H 0.165884 17 S 1.340422 18 O -0.643911 19 O -0.672883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051198 2 C 0.051207 3 C -0.016686 4 C 0.024716 5 C 0.024711 6 C -0.016681 7 C -0.071042 8 C -0.071051 17 S 1.340422 18 O -0.643911 19 O -0.672883 APT charges: 1 1 C -0.082014 2 C -0.082001 3 C -0.166461 4 C -0.161565 5 C -0.161577 6 C -0.166449 7 C -0.264633 8 C -0.264652 9 H 0.179004 10 H 0.190464 11 H 0.190464 12 H 0.179004 13 H 0.123256 14 H 0.123262 15 H 0.220278 16 H 0.220275 17 S 1.671578 18 O -0.792420 19 O -0.955857 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082014 2 C -0.082001 3 C 0.012543 4 C 0.028899 5 C 0.028886 6 C 0.012555 7 C 0.078898 8 C 0.078888 17 S 1.671578 18 O -0.792420 19 O -0.955857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0002 Z= -1.9527 Tot= 3.7679 N-N= 3.377119488926D+02 E-N=-6.035227628273D+02 KE=-3.434126263514D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911281 2 O -1.109519 -1.101025 3 O -1.091791 -0.871267 4 O -1.031675 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859476 8 O -0.782180 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607865 11 O -0.640870 -0.624416 12 O -0.619890 -0.575839 13 O -0.601198 -0.606866 14 O -0.554957 -0.472074 15 O -0.552545 -0.403012 16 O -0.541596 -0.426805 17 O -0.537174 -0.519989 18 O -0.532717 -0.426758 19 O -0.521924 -0.533828 20 O -0.512254 -0.481293 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443618 -0.438847 24 O -0.435142 -0.269253 25 O -0.431658 -0.268672 26 O -0.415216 -0.381818 27 O -0.398901 -0.404879 28 O -0.329451 -0.289960 29 O -0.329427 -0.354310 30 V -0.054840 -0.293507 31 V -0.015584 -0.176837 32 V 0.016250 -0.263523 33 V 0.027784 -0.230582 34 V 0.046743 -0.097465 35 V 0.082053 -0.238586 36 V 0.102043 -0.037333 37 V 0.130768 -0.214234 38 V 0.134065 -0.206933 39 V 0.148559 -0.229272 40 V 0.159655 -0.195998 41 V 0.169936 -0.217926 42 V 0.175800 -0.197583 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244156 48 V 0.208171 -0.268417 49 V 0.213879 -0.230415 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224936 53 V 0.289536 -0.077379 54 V 0.292942 -0.123734 55 V 0.301228 -0.085604 56 V 0.302114 -0.106763 57 V 0.337422 -0.036236 Total kinetic energy from orbitals=-3.434126263514D+01 Exact polarizability: 160.785 -0.001 107.372 19.753 0.001 61.763 Approx polarizability: 131.068 0.001 83.335 27.278 0.000 56.607 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -486.6991 -1.6004 -1.5224 -0.0181 0.1064 0.8003 Low frequencies --- 1.8505 73.6333 77.7378 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2171383 77.6678599 29.4609051 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 -- -486.6991 73.6333 77.7378 Red. masses -- 5.9712 7.6309 6.2050 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2118 3.4695 1.5968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 16 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9807 149.9347 165.3669 Red. masses -- 6.5285 10.1520 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4852 4.9916 16.4934 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6254 241.4429 287.6701 Red. masses -- 5.2897 13.2190 3.8462 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2493 83.8357 24.9314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.2187 410.2159 442.5117 Red. masses -- 3.6330 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4894 0.5063 0.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2710 486.3386 558.3646 Red. masses -- 2.9832 4.8321 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1051 0.3611 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2456 729.4400 741.3292 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0285 3.3468 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.31 -0.28 -0.17 0.34 15 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0170 820.6281 859.5306 Red. masses -- 1.2593 5.6164 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9814 2.3842 6.3436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3094 944.5298 955.8822 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6586 7.1880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 16 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 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 -0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6656 976.2021 985.6469 Red. masses -- 1.6689 2.9042 1.6946 Frc consts -- 0.8999 1.6306 0.9700 IR Inten -- 21.3407 194.9080 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 16 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1367 1049.1301 1103.5144 Red. masses -- 1.7311 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3779 2.1917 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 15 1 -0.25 -0.15 0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 16 1 -0.25 0.15 0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 17 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0153 1193.3604 1223.1956 Red. masses -- 1.3488 1.0583 17.7465 Frc consts -- 1.0786 0.8880 15.6443 IR Inten -- 11.2422 1.5605 220.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8130 1304.7035 1314.1175 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4131 56.0308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7694 1381.9440 1449.3261 Red. masses -- 2.0054 1.9509 6.6479 Frc consts -- 2.1686 2.1952 8.2275 IR Inten -- 0.1101 1.9058 28.9061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 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 40 41 42 A A A Frequencies -- 1532.4041 1640.6203 1652.0049 Red. masses -- 7.0145 9.5787 9.8628 Frc consts -- 9.7050 15.1905 15.8589 IR Inten -- 73.3687 3.5659 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 17 16 -0.02 0.00 0.02 0.00 0.01 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 43 44 45 A A A Frequencies -- 1729.2814 2698.7277 2702.1290 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4875 17.2379 90.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 15 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 16 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 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 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7106 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4762 53.1511 58.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 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 -- 2761.0135 2761.6557 2770.5863 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.1023 249.3824 21.1343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 16 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 899.986902574.088192756.86281 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00001 Z -0.02126 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00530 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55399 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.97 215.72 237.93 (Kelvin) 327.50 347.38 413.89 526.91 590.21 636.67 646.40 699.73 803.36 1019.01 1049.50 1066.61 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.90 1825.54 1877.17 1890.72 1949.21 1988.31 2085.25 2204.78 2360.48 2376.86 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188543D-43 -43.724588 -100.679586 Total V=0 0.613523D+17 16.787831 38.655409 Vib (Bot) 0.243452D-57 -57.613586 -132.660185 Vib (Bot) 1 0.279953D+01 0.447085 1.029452 Vib (Bot) 2 0.265012D+01 0.423266 0.974606 Vib (Bot) 3 0.209538D+01 0.321264 0.739737 Vib (Bot) 4 0.135241D+01 0.131107 0.301886 Vib (Bot) 5 0.122048D+01 0.086530 0.199243 Vib (Bot) 6 0.866169D+00 -0.062397 -0.143675 Vib (Bot) 7 0.811586D+00 -0.090666 -0.208765 Vib (Bot) 8 0.665608D+00 -0.176782 -0.407054 Vib (Bot) 9 0.498411D+00 -0.302412 -0.696330 Vib (Bot) 10 0.431221D+00 -0.365300 -0.841135 Vib (Bot) 11 0.389877D+00 -0.409073 -0.941924 Vib (Bot) 12 0.381927D+00 -0.418020 -0.962526 Vib (Bot) 13 0.342015D+00 -0.465955 -1.072902 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792197D+03 2.898833 6.674810 Vib (V=0) 1 0.334383D+01 0.524244 1.207117 Vib (V=0) 2 0.319688D+01 0.504726 1.162175 Vib (V=0) 3 0.265421D+01 0.423936 0.976148 Vib (V=0) 4 0.194188D+01 0.288221 0.663654 Vib (V=0) 5 0.181893D+01 0.259815 0.598247 Vib (V=0) 6 0.150012D+01 0.176127 0.405548 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.133249D+01 0.124663 0.287047 Vib (V=0) 9 0.120598D+01 0.081342 0.187296 Vib (V=0) 10 0.116027D+01 0.064558 0.148649 Vib (V=0) 11 0.113404D+01 0.054628 0.125785 Vib (V=0) 12 0.112918D+01 0.052763 0.121492 Vib (V=0) 13 0.110578D+01 0.043670 0.100554 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904657D+06 5.956484 13.715311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000942 -0.000001021 0.000000221 2 6 -0.000000125 0.000001526 -0.000000133 3 6 0.000000278 0.000000194 0.000000316 4 6 0.000000030 0.000000173 -0.000000034 5 6 0.000000061 -0.000000142 -0.000000010 6 6 0.000000179 -0.000000145 0.000000353 7 6 -0.000000572 -0.000002751 0.000000136 8 6 0.000001604 0.000002927 -0.000000679 9 1 0.000000008 0.000000011 0.000000003 10 1 0.000000000 -0.000000001 -0.000000006 11 1 0.000000005 -0.000000003 -0.000000014 12 1 0.000000018 -0.000000009 -0.000000016 13 1 0.000000082 0.000000088 -0.000000398 14 1 0.000000122 0.000000079 -0.000000645 15 1 -0.000000290 0.000000222 -0.000000351 16 1 -0.000000200 -0.000000312 -0.000000375 17 16 -0.000001084 -0.000000172 0.000000646 18 8 0.000000579 -0.000000164 -0.000000029 19 8 -0.000001640 -0.000000500 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002927 RMS 0.000000742 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|ZZY15|22-Feb-201 8|0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity gfprint int egral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.806117008, -0.7441786494,-0.4147287503|C,0.795043352,0.714752821,-0.4650340239|C, 1.9699675419,1.4246274109,0.0242194789|C,3.0559917555,0.7587663454,0.4 857022505|C,3.0669769083,-0.688316162,0.535598926|C,1.9914161298,-1.40 07720527,0.1216417819|C,-0.3493257263,-1.4452414605,-0.6639621479|C,-0 .3707737237,1.379381617,-0.761352411|H,1.9439859554,2.5135942512,-0.01 23783873|H,3.9436276519,1.2856780248,0.8343437861|H,3.9623181533,-1.17 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.08297462||-0.00000094,0.00000102,-0.00000022,0.00000012,-0.00000153,0 .00000013,-0.00000028,-0.00000019,-0.00000032,-0.00000003,-0.00000017, 0.00000003,-0.00000006,0.00000014,0.00000001,-0.00000018,0.00000014,-0 .00000035,0.00000057,0.00000275,-0.00000014,-0.00000160,-0.00000293,0. 00000068,0.,-0.00000001,0.,0.,0.,0.,0.,0.,0.00000001,-0.00000002,0.,0. 00000002,-0.00000008,-0.00000009,0.00000040,-0.00000012,-0.00000008,0. 00000064,0.00000029,-0.00000022,0.00000035,0.00000020,0.00000031,0.000 00037,0.00000108,0.00000017,-0.00000065,-0.00000058,0.00000016,0.00000 003,0.00000164,0.00000050,-0.00000101|||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 18:45:04 2018. 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.806117008,-0.7441786494,-0.4147287503 C,0,0.795043352,0.714752821,-0.4650340239 C,0,1.9699675419,1.4246274109,0.0242194789 C,0,3.0559917555,0.7587663454,0.4857022505 C,0,3.0669769083,-0.688316162,0.535598926 C,0,1.9914161298,-1.4007720527,0.1216417819 C,0,-0.3493257263,-1.4452414605,-0.6639621479 C,0,-0.3707737237,1.379381617,-0.761352411 H,0,1.9439859554,2.5135942512,-0.0123783873 H,0,3.9436276519,1.2856780248,0.8343437861 H,0,3.9623181533,-1.176442909,0.9192401503 H,0,1.9819691175,-2.4899420165,0.1601474124 H,0,-1.0912456885,-1.1551952519,-1.4019204023 H,0,-1.1078058177,1.0279875307,-1.477218168 H,0,-0.4803429063,2.4385592646,-0.5583633899 H,0,-0.4429322876,-2.4894596247,-0.3884410146 S,0,-1.5975767887,0.0074246854,0.7285780577 O,0,-1.123536364,0.0573111496,2.070360481 O,0,-2.9444612708,-0.0188419738,0.2618053704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.368 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9775 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8139 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3819 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9776 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8137 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.382 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4377 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4121 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4377 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1546 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 121.1924 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3524 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7793 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 82.8556 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 113.3252 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1541 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 121.1922 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 91.3539 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 111.7793 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 82.8578 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 113.3236 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.2806 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 113.5869 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 107.1067 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 113.5864 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 107.1045 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5835 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7356 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7358 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4519 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5311 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0185 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9645 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8334 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -163.9558 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.4475 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7885 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 5.4224 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.9307 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.531 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0181 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9649 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8357 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 163.9562 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.4489 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7865 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -5.4215 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.9289 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4896 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5356 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.173 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7195 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7195 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4896 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5356 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1729 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.4046 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -58.5446 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 153.6348 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -73.8603 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 177.1906 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 29.3699 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 175.4583 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) 66.5092 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) -81.3114 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.4045 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 58.5452 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -153.6376 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 73.8595 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -177.1907 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -29.3736 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -175.4583 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) -66.5086 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) 81.3085 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 0.806117 -0.744179 -0.414729 2 6 0 0.795043 0.714753 -0.465034 3 6 0 1.969968 1.424627 0.024219 4 6 0 3.055992 0.758766 0.485702 5 6 0 3.066977 -0.688316 0.535599 6 6 0 1.991416 -1.400772 0.121642 7 6 0 -0.349326 -1.445241 -0.663962 8 6 0 -0.370774 1.379382 -0.761352 9 1 0 1.943986 2.513594 -0.012378 10 1 0 3.943628 1.285678 0.834344 11 1 0 3.962318 -1.176443 0.919240 12 1 0 1.981969 -2.489942 0.160147 13 1 0 -1.091246 -1.155195 -1.401920 14 1 0 -1.107806 1.027988 -1.477218 15 1 0 -0.480343 2.438559 -0.558363 16 1 0 -0.442932 -2.489460 -0.388441 17 16 0 -1.597577 0.007425 0.728578 18 8 0 -1.123536 0.057311 2.070360 19 8 0 -2.944461 -0.018842 0.261805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500189 1.457305 0.000000 4 C 2.851588 2.453105 1.354912 0.000000 5 C 2.453106 2.851587 2.435050 1.447984 0.000000 6 C 1.457307 2.500188 2.827160 2.435050 1.354911 7 C 1.374283 2.452494 3.753513 4.216108 3.699055 8 C 2.452494 1.374287 2.469461 3.699058 4.216110 9 H 3.474150 2.181925 1.089891 2.136367 3.437094 10 H 3.940111 3.453682 2.137976 1.089534 2.180463 11 H 3.453684 3.940110 3.396482 2.180463 1.089534 12 H 2.181926 3.474149 3.916947 3.437094 2.136366 13 H 2.177950 2.816478 4.249751 4.942261 4.611157 14 H 2.816480 2.177950 3.447365 4.611155 4.942261 15 H 3.435903 2.146353 2.715047 4.051844 4.853615 16 H 2.146351 3.435903 4.616541 4.853614 4.051843 17 S 2.765828 2.765801 3.902814 4.720085 4.720101 18 O 3.246786 3.246753 3.952975 4.524559 4.524583 19 O 3.879517 3.879478 5.127540 6.054770 6.054795 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753515 2.826383 0.000000 9 H 3.916947 4.621279 2.684309 0.000000 10 H 3.396482 5.303988 4.600987 2.494651 0.000000 11 H 2.137976 4.600984 5.303991 4.307894 2.463655 12 H 1.089891 2.684305 4.621280 5.006654 4.307894 13 H 3.447369 1.085889 2.711731 4.960189 6.025669 14 H 4.249753 2.711741 1.085890 3.696785 5.561178 15 H 4.616543 3.887444 1.084005 2.486182 4.779151 16 H 2.715046 1.084004 3.887442 5.556019 5.915131 17 S 3.902853 2.368024 2.367954 4.401428 5.687712 18 O 3.953029 3.214590 3.214517 4.447563 5.358430 19 O 5.127598 3.102642 3.102539 5.512289 7.033871 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561182 3.696790 0.000000 14 H 6.025669 4.960192 2.184544 0.000000 15 H 5.915132 5.556020 3.741639 1.796585 0.000000 16 H 4.779150 2.486181 1.796583 3.741648 4.931089 17 S 5.687735 4.401489 2.479331 2.479307 2.968980 18 O 5.358465 4.447648 3.678036 3.678012 3.604751 19 O 7.033908 5.512385 2.737461 2.737400 3.575385 16 17 18 19 16 H 0.000000 17 S 2.969068 0.000000 18 O 3.604853 1.423932 0.000000 19 O 3.575531 1.425715 2.567574 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 0.656071 -0.729954 -0.645234 2 6 0 0.656041 0.729886 -0.645283 3 6 0 1.801625 1.413590 -0.058834 4 6 0 2.852831 0.724042 0.446415 5 6 0 2.852862 -0.723942 0.446464 6 6 0 1.801686 -1.413570 -0.058738 7 6 0 -0.485140 -1.413262 -0.990752 8 6 0 -0.485206 1.413121 -0.990844 9 1 0 1.783863 2.503337 -0.059035 10 1 0 3.719572 1.231910 0.868213 11 1 0 3.719624 -1.231745 0.868297 12 1 0 1.783970 -2.503317 -0.058865 13 1 0 -1.177540 -1.092380 -1.763261 14 1 0 -1.177573 1.092164 -1.763355 15 1 0 -0.601638 2.465480 -0.758358 16 1 0 -0.601532 -2.465609 -0.758190 17 16 0 -1.810773 0.000001 0.370468 18 8 0 -1.421914 0.000078 1.740275 19 8 0 -3.125710 0.000007 -0.180537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052972 0.7011186 0.6546358 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239793631002 -1.379413565633 -1.219314941544 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 1.239737509842 1.379285172565 -1.219408802973 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 3.404578428535 2.671298493994 -0.111180167215 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 5.391068570685 1.368240933177 0.843601703172 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 5.391126943556 -1.368052576757 0.843694906044 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 3.404692957009 -2.671259505264 -0.110998063477 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916781339743 -2.670678848872 -1.872250798634 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916906465574 2.670410812149 -1.872423549159 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 H9 Shell 9 S 6 bf 33 - 33 3.371011847496 4.730621140496 -0.111559176286 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 34 - 34 7.028971771703 2.327973097317 1.640685378043 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 H11 Shell 11 S 6 bf 35 - 35 7.029070956721 -2.327660234947 1.640844464136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371213951140 -4.730583523488 -0.111237886329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.225228769190 -2.064298416644 -3.332081268681 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225290088361 2.063890844060 -3.332257491301 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 -1.136931044571 4.659082823506 -1.433089811579 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 -1.136730672582 -4.659325800015 -1.432772392599 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 -3.421865325475 0.000001982797 0.700082683700 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 -2.687027453763 0.000147515269 3.288642876915 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 -5.906735565815 0.000012841333 -0.341164935901 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 337.7119488926 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\Cheletropic\ts2.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) = 0.400173806781E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.33D-01 Max=5.94D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.83D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.54D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.83D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.94D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.47D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.97D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.06067 0.41304 -0.05957 -0.25025 -0.30073 2 1PX -0.02543 0.02945 -0.00346 0.18557 -0.00027 3 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06584 -0.01899 5 2 C 1S 0.06067 0.41304 -0.05957 -0.25025 0.30073 6 1PX -0.02543 0.02945 -0.00346 0.18557 0.00026 7 1PY -0.01004 -0.06035 0.00581 0.02708 0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 0.01897 9 3 C 1S 0.01806 0.32673 -0.04898 0.17465 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY -0.00713 -0.11650 0.01663 -0.06354 -0.00332 12 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04780 0.38778 0.17280 14 1PX -0.00569 -0.09897 0.01416 -0.03797 -0.07633 15 1PY -0.00162 -0.04477 0.00723 -0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04780 0.38778 -0.17280 18 1PX -0.00569 -0.09897 0.01416 -0.03798 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03666 21 6 C 1S 0.01806 0.32673 -0.04898 0.17465 -0.38235 22 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 23 1PY 0.00713 0.11650 -0.01663 0.06356 -0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06749 0.19937 -0.05040 -0.31640 -0.30271 26 1PX -0.00850 0.08853 0.00022 -0.05477 -0.09978 27 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06750 0.19937 -0.05041 -0.31640 0.30271 30 1PX -0.00850 0.08853 0.00022 -0.05477 0.09978 31 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 32 1PZ 0.01849 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01538 0.04585 0.17473 34 10 H 1S 0.00150 0.08381 -0.01416 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01416 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01538 0.04585 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 H 1S 0.02309 0.06507 -0.01686 -0.10629 0.14077 40 16 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 41 17 S 1S 0.63389 -0.02778 -0.00743 -0.02250 0.00000 42 1PX -0.15142 0.12076 0.30233 -0.09626 0.00000 43 1PY 0.00002 0.00000 0.00001 0.00000 0.04854 44 1PZ 0.14319 0.00137 0.36667 0.07497 -0.00001 45 1D 0 0.04154 0.00557 0.07700 0.00422 0.00000 46 1D+1 0.07306 -0.01519 -0.00931 0.01605 0.00000 47 1D-1 0.00001 0.00000 0.00001 0.00000 -0.00366 48 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00448 50 18 O 1S 0.44563 0.02135 0.58786 0.06687 0.00000 51 1PX -0.09693 0.01912 -0.02874 -0.02637 0.00000 52 1PY -0.00001 0.00000 -0.00001 0.00000 0.01148 53 1PZ -0.24613 -0.00875 -0.18224 -0.00623 0.00000 54 19 O 1S 0.42850 -0.15832 -0.57016 0.08785 -0.00001 55 1PX 0.22782 -0.04862 -0.17944 0.00867 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 57 1PZ 0.12376 -0.03187 -0.04358 0.03046 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13120 -0.19806 -0.20640 0.21133 -0.02958 2 1PX -0.15858 -0.21370 0.04184 0.13358 0.03352 3 1PY -0.08667 -0.07074 -0.31043 -0.12603 0.04756 4 1PZ -0.05865 -0.08260 0.03365 0.06276 0.05926 5 2 C 1S -0.13119 -0.19807 -0.20640 -0.21134 -0.02951 6 1PX 0.15858 -0.21370 0.04183 -0.13356 0.03357 7 1PY -0.08666 0.07072 0.31044 -0.12605 -0.04752 8 1PZ 0.05865 -0.08261 0.03363 -0.06273 0.05929 9 3 C 1S 0.28201 -0.18681 0.29078 -0.12657 0.03966 10 1PX 0.16703 0.14968 0.01807 0.26165 0.01082 11 1PY -0.01298 0.01754 0.19787 -0.01172 -0.01227 12 1PZ 0.07693 0.07986 0.01353 0.13105 0.01554 13 4 C 1S 0.28037 0.29489 -0.10219 0.24443 -0.03388 14 1PX -0.06408 0.15314 -0.10914 0.06755 -0.05678 15 1PY 0.18573 -0.11616 0.20261 0.15085 0.03122 16 1PZ -0.03185 0.07639 -0.05056 0.03385 -0.02282 17 5 C 1S -0.28037 0.29489 -0.10219 -0.24445 -0.03380 18 1PX 0.06407 0.15314 -0.10913 -0.06758 -0.05675 19 1PY 0.18573 0.11617 -0.20262 0.15084 -0.03128 20 1PZ 0.03183 0.07638 -0.05055 -0.03386 -0.02281 21 6 C 1S -0.28201 -0.18682 0.29078 0.12659 0.03961 22 1PX -0.16703 0.14968 0.01808 -0.26165 0.01091 23 1PY -0.01299 -0.01753 -0.19786 -0.01174 0.01228 24 1PZ -0.07694 0.07986 0.01355 -0.13104 0.01558 25 7 C 1S 0.35979 0.28078 0.16838 -0.24341 -0.08828 26 1PX 0.03078 -0.10641 -0.06144 0.20055 -0.06998 27 1PY -0.00315 -0.01004 -0.17413 0.06883 0.05498 28 1PZ 0.00223 -0.04933 -0.01182 0.08763 0.04780 29 8 C 1S -0.35979 0.28078 0.16838 0.24338 -0.08837 30 1PX -0.03077 -0.10641 -0.06144 -0.20057 -0.06991 31 1PY -0.00315 0.01003 0.17413 0.06880 -0.05501 32 1PZ -0.00223 -0.04933 -0.01183 -0.08761 0.04784 33 9 H 1S 0.11676 -0.07304 0.24978 -0.06684 0.00925 34 10 H 1S 0.13797 0.18816 -0.05355 0.19400 -0.04001 35 11 H 1S -0.13797 0.18816 -0.05355 -0.19401 -0.03995 36 12 H 1S -0.11676 -0.07304 0.24978 0.06685 0.00923 37 13 H 1S 0.14828 0.19272 0.08304 -0.20664 -0.02084 38 14 H 1S -0.14828 0.19272 0.08304 0.20663 -0.02092 39 15 H 1S -0.16442 0.13489 0.18089 0.15848 -0.06273 40 16 H 1S 0.16442 0.13489 0.18089 -0.15851 -0.06267 41 17 S 1S 0.00000 0.09479 0.00699 0.00009 0.50447 42 1PX -0.00001 0.08008 -0.00408 0.00002 0.06770 43 1PY -0.06997 0.00000 0.00000 0.09162 -0.00002 44 1PZ 0.00001 -0.07203 -0.00409 -0.00002 -0.05751 45 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 46 1D+1 0.00000 -0.01224 -0.00061 0.00000 -0.00939 47 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 48 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 49 1D-2 -0.00545 0.00000 0.00000 0.00140 0.00000 50 18 O 1S 0.00000 -0.06139 0.00522 -0.00009 -0.49784 51 1PX 0.00000 0.01718 -0.00462 -0.00001 -0.05773 52 1PY -0.01826 0.00000 0.00000 0.03524 -0.00002 53 1PZ 0.00000 -0.02297 0.00206 -0.00005 -0.28197 54 19 O 1S 0.00001 -0.12086 -0.02815 -0.00009 -0.49636 55 1PX 0.00000 0.02792 0.00614 0.00005 0.26851 56 1PY -0.02048 0.00000 0.00000 0.04506 -0.00001 57 1PZ 0.00000 -0.02671 -0.00337 0.00001 0.09323 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 1 1 C 1S 0.09118 0.03619 -0.20624 -0.06033 -0.03524 2 1PX -0.15951 0.11666 0.15308 -0.21486 -0.01669 3 1PY -0.08588 -0.24197 0.08107 -0.06330 -0.00548 4 1PZ -0.04432 0.09973 0.06034 0.19804 -0.06009 5 2 C 1S 0.09118 0.03619 0.20624 -0.06030 0.03531 6 1PX -0.15951 0.11665 -0.15309 -0.21486 0.01693 7 1PY 0.08587 0.24198 0.08106 0.06329 -0.00556 8 1PZ -0.04433 0.09972 -0.06034 0.19809 0.05994 9 3 C 1S 0.01672 -0.07897 -0.18145 -0.00932 0.01525 10 1PX -0.04765 -0.24749 0.02733 0.03372 -0.01268 11 1PY 0.28503 -0.10196 -0.21384 -0.04464 -0.11432 12 1PZ -0.00995 -0.10539 0.01298 0.17775 0.01104 13 4 C 1S 0.03379 0.02859 0.19132 0.01653 0.00964 14 1PX 0.29621 0.09767 0.13513 -0.17977 -0.05596 15 1PY 0.14650 -0.28808 0.08708 -0.01955 -0.00555 16 1PZ 0.15054 0.05453 0.06542 0.03371 -0.02085 17 5 C 1S 0.03379 0.02859 -0.19132 0.01652 -0.00966 18 1PX 0.29622 0.09766 -0.13513 -0.17973 0.05617 19 1PY -0.14648 0.28809 0.08707 0.01954 -0.00557 20 1PZ 0.15055 0.05451 -0.06542 0.03372 0.02084 21 6 C 1S 0.01672 -0.07897 0.18145 -0.00934 -0.01523 22 1PX -0.04764 -0.24749 -0.02733 0.03373 0.01262 23 1PY -0.28503 0.10195 -0.21384 0.04457 -0.11437 24 1PZ -0.00993 -0.10540 -0.01296 0.17774 -0.01121 25 7 C 1S -0.08111 0.04421 0.01270 0.00108 0.04274 26 1PX 0.23816 0.12635 -0.26930 0.04893 0.05438 27 1PY 0.09847 -0.28292 -0.21980 0.03976 -0.10458 28 1PZ 0.12291 0.14872 -0.07481 0.26593 -0.07992 29 8 C 1S -0.08111 0.04421 -0.01270 0.00103 -0.04276 30 1PX 0.23816 0.12633 0.26931 0.04888 -0.05447 31 1PY -0.09845 0.28294 -0.21978 -0.03985 -0.10453 32 1PZ 0.12292 0.14871 0.07482 0.26603 0.07968 33 9 H 1S 0.19060 -0.09615 -0.24197 -0.03788 -0.07541 34 10 H 1S 0.25358 -0.00763 0.21498 -0.09181 -0.03383 35 11 H 1S 0.25358 -0.00763 -0.21498 -0.09178 0.03394 36 12 H 1S 0.19060 -0.09616 0.24197 -0.03782 0.07546 37 13 H 1S -0.18431 -0.16304 0.11140 -0.14587 0.00842 38 14 H 1S -0.18430 -0.16303 -0.11140 -0.14589 -0.00827 39 15 H 1S -0.09784 0.20746 -0.16452 0.00652 -0.07720 40 16 H 1S -0.09784 0.20746 0.16452 0.00660 0.07720 41 17 S 1S 0.02245 0.01769 0.00000 0.06095 -0.00003 42 1PX -0.01031 -0.08505 0.00000 0.34072 -0.00015 43 1PY 0.00000 0.00001 -0.07811 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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 36 37 38 39 40 36 12 H 1S 0.84451 37 13 H 1S 0.00000 0.82430 38 14 H 1S 0.00000 0.00000 0.82429 39 15 H 1S 0.00000 0.00000 0.00000 0.83411 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83412 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 1.80177 42 1PX 0.00000 0.81611 43 1PY 0.00000 0.00000 0.75529 44 1PZ 0.00000 0.00000 0.00000 0.80751 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10736 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 0.20229 47 1D-1 0.00000 0.05506 48 1D+2 0.00000 0.00000 0.06770 49 1D-2 0.00000 0.00000 0.00000 0.04650 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 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 1.66812 52 1PY 0.00000 1.63618 53 1PZ 0.00000 0.00000 1.46480 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51519 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 1.64442 57 1PZ 0.00000 1.63909 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96333 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96333 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99098 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07192 24 1PZ 1.00485 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13172 28 1PZ 1.08882 29 8 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13173 32 1PZ 1.08882 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82429 39 15 H 1S 0.83411 40 16 H 1S 0.83412 41 17 S 1S 1.80177 42 1PX 0.81611 43 1PY 0.75529 44 1PZ 0.80751 45 1D 0 0.10736 46 1D+1 0.20229 47 1D-1 0.05506 48 1D+2 0.06770 49 1D-2 0.04650 50 18 O 1S 1.87481 51 1PX 1.66812 52 1PY 1.63618 53 1PZ 1.46480 54 19 O 1S 1.87419 55 1PX 1.51519 56 1PY 1.64442 57 1PZ 1.63909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948802 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125516 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 4.412630 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412644 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824296 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824293 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659578 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643911 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672883 Mulliken charges: 1 1 C 0.051198 2 C 0.051207 3 C -0.172172 4 C -0.125511 5 C -0.125516 6 C -0.172167 7 C -0.412630 8 C -0.412644 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175704 14 H 0.175707 15 H 0.165885 16 H 0.165884 17 S 1.340422 18 O -0.643911 19 O -0.672883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051198 2 C 0.051207 3 C -0.016685 4 C 0.024716 5 C 0.024711 6 C -0.016681 7 C -0.071042 8 C -0.071051 17 S 1.340422 18 O -0.643911 19 O -0.672883 APT charges: 1 1 C -0.082014 2 C -0.082001 3 C -0.166461 4 C -0.161565 5 C -0.161577 6 C -0.166449 7 C -0.264633 8 C -0.264652 9 H 0.179004 10 H 0.190464 11 H 0.190464 12 H 0.179004 13 H 0.123256 14 H 0.123262 15 H 0.220278 16 H 0.220275 17 S 1.671578 18 O -0.792420 19 O -0.955857 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082014 2 C -0.082001 3 C 0.012543 4 C 0.028899 5 C 0.028887 6 C 0.012555 7 C 0.078898 8 C 0.078888 17 S 1.671578 18 O -0.792420 19 O -0.955857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0002 Z= -1.9527 Tot= 3.7679 N-N= 3.377119488926D+02 E-N=-6.035227628336D+02 KE=-3.434126263344D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911281 2 O -1.109519 -1.101025 3 O -1.091791 -0.871267 4 O -1.031675 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859476 8 O -0.782180 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607865 11 O -0.640870 -0.624416 12 O -0.619890 -0.575839 13 O -0.601198 -0.606866 14 O -0.554957 -0.472074 15 O -0.552545 -0.403012 16 O -0.541596 -0.426805 17 O -0.537174 -0.519989 18 O -0.532717 -0.426758 19 O -0.521924 -0.533828 20 O -0.512254 -0.481293 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443618 -0.438847 24 O -0.435142 -0.269253 25 O -0.431658 -0.268672 26 O -0.415216 -0.381818 27 O -0.398901 -0.404879 28 O -0.329451 -0.289959 29 O -0.329427 -0.354310 30 V -0.054840 -0.293507 31 V -0.015584 -0.176837 32 V 0.016250 -0.263523 33 V 0.027784 -0.230582 34 V 0.046743 -0.097465 35 V 0.082053 -0.238586 36 V 0.102043 -0.037333 37 V 0.130768 -0.214234 38 V 0.134065 -0.206933 39 V 0.148559 -0.229272 40 V 0.159656 -0.195998 41 V 0.169936 -0.217926 42 V 0.175800 -0.197583 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244156 48 V 0.208171 -0.268417 49 V 0.213879 -0.230415 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224936 53 V 0.289536 -0.077379 54 V 0.292942 -0.123734 55 V 0.301228 -0.085604 56 V 0.302114 -0.106763 57 V 0.337422 -0.036236 Total kinetic energy from orbitals=-3.434126263344D+01 Exact polarizability: 160.785 -0.001 107.372 19.753 0.001 61.763 Approx polarizability: 131.068 0.001 83.335 27.278 0.000 56.607 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 --- -486.6991 -1.6005 -1.5224 -0.0181 0.1064 0.8003 Low frequencies --- 1.8505 73.6333 77.7378 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2171382 77.6678600 29.4609050 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 -- -486.6991 73.6333 77.7378 Red. masses -- 5.9712 7.6309 6.2050 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2118 3.4695 1.5968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 16 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9807 149.9347 165.3669 Red. masses -- 6.5285 10.1520 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4852 4.9916 16.4934 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6254 241.4429 287.6701 Red. masses -- 5.2897 13.2190 3.8462 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2493 83.8357 24.9314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.2187 410.2159 442.5117 Red. masses -- 3.6330 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4894 0.5063 0.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2710 486.3386 558.3646 Red. masses -- 2.9832 4.8321 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1051 0.3611 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2456 729.4400 741.3292 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0285 3.3468 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.31 -0.28 -0.17 0.34 15 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0170 820.6281 859.5306 Red. masses -- 1.2593 5.6164 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9814 2.3842 6.3436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3094 944.5298 955.8822 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6586 7.1880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 16 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 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 -0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6656 976.2021 985.6469 Red. masses -- 1.6689 2.9042 1.6946 Frc consts -- 0.8999 1.6306 0.9700 IR Inten -- 21.3407 194.9080 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 16 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1367 1049.1301 1103.5144 Red. masses -- 1.7311 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3779 2.1917 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 15 1 -0.25 -0.15 0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 16 1 -0.25 0.15 0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 17 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0153 1193.3604 1223.1956 Red. masses -- 1.3488 1.0583 17.7465 Frc consts -- 1.0786 0.8880 15.6443 IR Inten -- 11.2422 1.5605 220.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8130 1304.7035 1314.1175 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4131 56.0308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7694 1381.9440 1449.3261 Red. masses -- 2.0054 1.9509 6.6479 Frc consts -- 2.1686 2.1952 8.2275 IR Inten -- 0.1101 1.9058 28.9061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 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 40 41 42 A A A Frequencies -- 1532.4041 1640.6203 1652.0049 Red. masses -- 7.0145 9.5787 9.8628 Frc consts -- 9.7050 15.1905 15.8589 IR Inten -- 73.3687 3.5660 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 17 16 -0.02 0.00 0.02 0.00 0.01 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 43 44 45 A A A Frequencies -- 1729.2814 2698.7277 2702.1290 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4875 17.2379 90.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 15 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 16 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 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 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7106 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4762 53.1511 58.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 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 -- 2761.0135 2761.6557 2770.5863 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.1023 249.3824 21.1343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 16 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 899.986902574.088192756.86281 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00001 Z -0.02126 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00530 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55399 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.97 215.72 237.93 (Kelvin) 327.50 347.38 413.89 526.91 590.21 636.67 646.40 699.73 803.36 1019.01 1049.50 1066.61 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.90 1825.54 1877.17 1890.72 1949.21 1988.31 2085.25 2204.78 2360.48 2376.86 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188543D-43 -43.724588 -100.679586 Total V=0 0.613523D+17 16.787831 38.655409 Vib (Bot) 0.243452D-57 -57.613586 -132.660185 Vib (Bot) 1 0.279953D+01 0.447085 1.029452 Vib (Bot) 2 0.265012D+01 0.423266 0.974606 Vib (Bot) 3 0.209538D+01 0.321264 0.739737 Vib (Bot) 4 0.135241D+01 0.131107 0.301886 Vib (Bot) 5 0.122048D+01 0.086530 0.199243 Vib (Bot) 6 0.866169D+00 -0.062397 -0.143675 Vib (Bot) 7 0.811586D+00 -0.090666 -0.208765 Vib (Bot) 8 0.665608D+00 -0.176782 -0.407054 Vib (Bot) 9 0.498411D+00 -0.302412 -0.696330 Vib (Bot) 10 0.431221D+00 -0.365300 -0.841135 Vib (Bot) 11 0.389877D+00 -0.409073 -0.941924 Vib (Bot) 12 0.381927D+00 -0.418020 -0.962526 Vib (Bot) 13 0.342015D+00 -0.465955 -1.072902 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792197D+03 2.898833 6.674810 Vib (V=0) 1 0.334383D+01 0.524244 1.207117 Vib (V=0) 2 0.319688D+01 0.504726 1.162175 Vib (V=0) 3 0.265421D+01 0.423936 0.976148 Vib (V=0) 4 0.194188D+01 0.288221 0.663654 Vib (V=0) 5 0.181893D+01 0.259815 0.598247 Vib (V=0) 6 0.150012D+01 0.176127 0.405548 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.133249D+01 0.124663 0.287047 Vib (V=0) 9 0.120598D+01 0.081342 0.187296 Vib (V=0) 10 0.116027D+01 0.064558 0.148649 Vib (V=0) 11 0.113404D+01 0.054628 0.125785 Vib (V=0) 12 0.112918D+01 0.052763 0.121492 Vib (V=0) 13 0.110578D+01 0.043670 0.100554 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904657D+06 5.956484 13.715311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000941 -0.000001022 0.000000221 2 6 -0.000000126 0.000001525 -0.000000134 3 6 0.000000279 0.000000193 0.000000318 4 6 0.000000031 0.000000174 -0.000000035 5 6 0.000000060 -0.000000142 -0.000000012 6 6 0.000000179 -0.000000145 0.000000353 7 6 -0.000000571 -0.000002751 0.000000136 8 6 0.000001606 0.000002928 -0.000000679 9 1 0.000000008 0.000000012 0.000000004 10 1 0.000000000 -0.000000002 -0.000000006 11 1 0.000000006 -0.000000003 -0.000000014 12 1 0.000000018 -0.000000009 -0.000000016 13 1 0.000000083 0.000000087 -0.000000397 14 1 0.000000121 0.000000078 -0.000000645 15 1 -0.000000290 0.000000223 -0.000000351 16 1 -0.000000200 -0.000000311 -0.000000376 17 16 -0.000001086 -0.000000167 0.000000646 18 8 0.000000580 -0.000000166 -0.000000029 19 8 -0.000001640 -0.000000502 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002928 RMS 0.000000742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002940 RMS 0.000000590 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 --- -0.04197 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12196 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31690 0.35718 0.39205 0.42878 Eigenvalues --- 0.49759 0.52289 0.57015 0.60772 0.63732 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.56794 -0.56793 -0.24226 0.24225 -0.19986 D12 A31 A29 A23 R5 1 0.19985 0.12036 0.10382 0.10382 0.09791 Angle between quadratic step and forces= 67.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47492 0.00000 0.00000 -0.00008 -0.00008 4.47484 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47478 0.00000 0.00000 0.00005 0.00005 4.47484 R19 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16691 0.00000 0.00000 -0.00001 -0.00001 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.44610 0.00000 0.00000 0.00004 0.00004 1.44614 A24 1.97790 0.00000 0.00000 -0.00001 -0.00001 1.97789 A25 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A26 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A27 1.59443 0.00000 0.00000 -0.00002 -0.00002 1.59440 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.44614 0.00000 0.00000 0.00000 0.00000 1.44614 A30 1.97787 0.00000 0.00000 0.00002 0.00002 1.97789 A31 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A32 1.98247 0.00000 0.00000 -0.00005 -0.00005 1.98242 A33 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A34 1.98246 0.00000 0.00000 -0.00004 -0.00004 1.98242 A35 1.86933 0.00000 0.00000 0.00008 0.00008 1.86940 A36 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D3 2.96245 0.00000 0.00000 -0.00001 -0.00001 2.96244 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98484 0.00000 0.00000 0.00000 0.00000 -2.98483 D8 0.17391 0.00000 0.00000 0.00000 0.00000 0.17392 D9 0.64286 0.00000 0.00000 0.00004 0.00004 0.64290 D10 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D11 -0.79321 0.00000 0.00000 -0.00001 -0.00001 -0.79322 D12 -2.68412 0.00000 0.00000 0.00003 0.00003 -2.68408 D13 0.09464 0.00000 0.00000 -0.00001 -0.00001 0.09463 D14 2.16300 0.00000 0.00000 -0.00002 -0.00002 2.16298 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D18 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D19 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D20 2.86158 0.00000 0.00000 0.00000 0.00000 2.86157 D21 0.79323 0.00000 0.00000 -0.00001 -0.00001 0.79322 D22 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D23 -0.09462 0.00000 0.00000 0.00000 0.00000 -0.09463 D24 -2.16297 0.00000 0.00000 -0.00001 -0.00001 -2.16298 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13349 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87973 0.00000 0.00000 0.00001 0.00001 0.87973 D38 -1.02180 0.00000 0.00000 0.00004 0.00004 -1.02176 D39 2.68143 0.00000 0.00000 0.00008 0.00008 2.68151 D40 -1.28911 0.00000 0.00000 0.00002 0.00002 -1.28909 D41 3.09256 0.00000 0.00000 0.00005 0.00005 3.09261 D42 0.51260 0.00000 0.00000 0.00010 0.00010 0.51270 D43 3.06233 0.00000 0.00000 0.00001 0.00001 3.06233 D44 1.16080 0.00000 0.00000 0.00004 0.00004 1.16084 D45 -1.41915 0.00000 0.00000 0.00008 0.00008 -1.41907 D46 -0.87972 0.00000 0.00000 -0.00001 -0.00001 -0.87973 D47 1.02181 0.00000 0.00000 -0.00005 -0.00005 1.02176 D48 -2.68148 0.00000 0.00000 -0.00003 -0.00003 -2.68151 D49 1.28909 0.00000 0.00000 -0.00001 -0.00001 1.28909 D50 -3.09256 0.00000 0.00000 -0.00005 -0.00005 -3.09261 D51 -0.51267 0.00000 0.00000 -0.00003 -0.00003 -0.51270 D52 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D53 -1.16079 0.00000 0.00000 -0.00005 -0.00005 -1.16084 D54 1.41910 0.00000 0.00000 -0.00003 -0.00003 1.41907 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-3.083310D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9775 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8139 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9776 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8137 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.382 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4377 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1546 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1924 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3524 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7793 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8556 -DE/DX = 0.0 ! ! A24 A(16,7,17) 113.3252 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1541 -DE/DX = 0.0 ! ! A26 A(2,8,15) 121.1922 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3539 -DE/DX = 0.0 ! ! A28 A(14,8,15) 111.7793 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8578 -DE/DX = 0.0 ! ! A30 A(15,8,17) 113.3236 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2806 -DE/DX = 0.0 ! ! A32 A(7,17,18) 113.5869 -DE/DX = 0.0 ! ! A33 A(7,17,19) 107.1067 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5864 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.1045 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7356 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7358 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4519 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5311 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0185 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9645 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8334 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9558 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4475 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7885 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4224 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9307 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.531 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0181 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9649 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8357 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9562 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4489 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7865 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4215 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9289 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4896 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5356 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7195 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7195 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4896 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5356 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1729 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4046 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -58.5446 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 153.6348 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8603 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 177.1906 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 29.3699 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 175.4583 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) 66.5092 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) -81.3114 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.4045 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 58.5452 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -153.6376 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8595 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -177.1907 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -29.3736 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -175.4583 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) -66.5086 -DE/DX = 0.0 ! ! 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 18:45:09 2018.