Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-23-Chela-Freez eOpt-TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.07965 -0.0885 0. C -1.02323 -0.70334 -0.57568 C 0.09665 0.05654 -1.13237 C 0.05417 1.52464 -1.01532 C -1.11487 2.12027 -0.36423 C -2.12756 1.36033 0.10651 H 1.35518 -1.63908 -1.48266 H -2.92129 -0.65121 0.40287 H -0.97102 -1.78908 -0.65833 C 1.22429 -0.56634 -1.57297 C 1.138 2.27684 -1.33958 H -1.1345 3.20749 -0.28798 H -3.00389 1.80162 0.58038 S 2.53935 0.6924 -0.00895 H 1.20333 3.32707 -1.07968 H 1.91215 1.99108 -2.0428 H 1.94342 -0.13277 -2.26195 O 3.83543 0.75953 -0.59245 O 2.13165 0.50727 1.3394 Add virtual bond connecting atoms S14 and C10 Dist= 4.54D+00. Add virtual bond connecting atoms S14 and C11 Dist= 4.72D+00. Add virtual bond connecting atoms S14 and H16 Dist= 4.71D+00. Add virtual bond connecting atoms S14 and H17 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4535 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4634 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3615 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4647 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3585 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3508 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.4 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(11,14) 2.499 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.4933 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.4723 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.423 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.4207 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7035 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.767 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5292 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6112 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5327 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8519 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.7181 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.2897 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.3617 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.6151 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6456 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.178 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.635 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8118 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.5494 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6981 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.5205 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.781 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.7066 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 90.1709 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 124.8197 calculate D2E/DX2 analytically ! ! A22 A(7,10,14) 113.4782 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 111.5777 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 88.237 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 121.8257 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 125.3472 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 116.928 calculate D2E/DX2 analytically ! ! A28 A(15,11,16) 111.5847 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 71.232 calculate D2E/DX2 analytically ! ! A30 A(10,14,16) 66.6562 calculate D2E/DX2 analytically ! ! A31 A(10,14,18) 104.8685 calculate D2E/DX2 analytically ! ! A32 A(10,14,19) 113.1342 calculate D2E/DX2 analytically ! ! A33 A(11,14,17) 65.8704 calculate D2E/DX2 analytically ! ! A34 A(11,14,18) 105.2189 calculate D2E/DX2 analytically ! ! A35 A(11,14,19) 115.2795 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 50.9372 calculate D2E/DX2 analytically ! ! A37 A(16,14,18) 82.5331 calculate D2E/DX2 analytically ! ! A38 A(16,14,19) 140.3397 calculate D2E/DX2 analytically ! ! A39 A(17,14,18) 82.0448 calculate D2E/DX2 analytically ! ! A40 A(17,14,19) 138.7822 calculate D2E/DX2 analytically ! ! A41 A(18,14,19) 131.0481 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0749 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.6976 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.1329 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0946 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2087 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.989 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.5921 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1883 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5218 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 172.4493 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.2162 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -8.2887 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7379 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 170.7709 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.7533 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2446 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -3.1205 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,14) -121.1637 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 159.866 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 167.5694 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,14) 49.5262 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -29.444 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4802 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.7794 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.9413 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 8.7596 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -46.6813 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -167.6223 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,16) 26.2018 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 124.5222 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 3.5812 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,16) -162.5947 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.9865 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.2427 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.7475 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0233 calculate D2E/DX2 analytically ! ! D37 D(3,10,14,11) -52.1289 calculate D2E/DX2 analytically ! ! D38 D(3,10,14,16) -78.6 calculate D2E/DX2 analytically ! ! D39 D(3,10,14,18) -153.4693 calculate D2E/DX2 analytically ! ! D40 D(3,10,14,19) 58.0697 calculate D2E/DX2 analytically ! ! D41 D(7,10,14,11) -177.1799 calculate D2E/DX2 analytically ! ! D42 D(7,10,14,16) 156.349 calculate D2E/DX2 analytically ! ! D43 D(7,10,14,18) 81.4796 calculate D2E/DX2 analytically ! ! D44 D(7,10,14,19) -66.9814 calculate D2E/DX2 analytically ! ! D45 D(4,11,14,10) 52.0585 calculate D2E/DX2 analytically ! ! D46 D(4,11,14,17) 79.1208 calculate D2E/DX2 analytically ! ! D47 D(4,11,14,18) 152.919 calculate D2E/DX2 analytically ! ! D48 D(4,11,14,19) -55.3042 calculate D2E/DX2 analytically ! ! D49 D(15,11,14,10) 177.2361 calculate D2E/DX2 analytically ! ! D50 D(15,11,14,17) -155.7016 calculate D2E/DX2 analytically ! ! D51 D(15,11,14,18) -81.9035 calculate D2E/DX2 analytically ! ! D52 D(15,11,14,19) 69.8734 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 -2.079646 -0.088496 0.000000 2 6 0 -1.023227 -0.703339 -0.575683 3 6 0 0.096654 0.056543 -1.132368 4 6 0 0.054166 1.524644 -1.015320 5 6 0 -1.114867 2.120267 -0.364229 6 6 0 -2.127559 1.360333 0.106514 7 1 0 1.355176 -1.639085 -1.482661 8 1 0 -2.921292 -0.651214 0.402865 9 1 0 -0.971021 -1.789084 -0.658333 10 6 0 1.224285 -0.566343 -1.572972 11 6 0 1.138002 2.276836 -1.339582 12 1 0 -1.134503 3.207494 -0.287983 13 1 0 -3.003893 1.801619 0.580380 14 16 0 2.539353 0.692395 -0.008946 15 1 0 1.203332 3.327066 -1.079678 16 1 0 1.912153 1.991077 -2.042800 17 1 0 1.943424 -0.132770 -2.261954 18 8 0 3.835433 0.759530 -0.592453 19 8 0 2.131650 0.507269 1.339398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351097 0.000000 3 C 2.457555 1.463370 0.000000 4 C 2.861162 2.513556 1.473372 0.000000 5 C 2.437641 2.832995 2.513320 1.464693 0.000000 6 C 1.453529 2.437967 2.860388 2.458746 1.350794 7 H 4.049767 2.712016 2.140499 3.452567 4.635162 8 H 1.089642 2.136100 3.459170 3.949551 3.395985 9 H 2.134116 1.090137 2.184257 3.487010 3.923036 10 C 3.690330 2.462654 1.361496 2.460159 3.761724 11 C 4.212189 3.759773 2.461106 1.358543 2.459928 12 H 3.440898 3.922980 3.486721 2.184934 1.090074 13 H 2.182569 3.396223 3.948694 3.460448 2.135941 14 S 4.684551 3.867976 2.762818 2.807415 3.939336 15 H 4.858983 4.632034 3.453090 2.138562 2.709664 16 H 4.942885 4.246029 2.804879 2.173796 3.463689 17 H 4.615570 3.459780 2.173100 2.805426 4.246255 18 O 6.004857 5.074135 3.842417 3.881005 5.138984 19 O 4.459141 3.884116 3.233263 3.300862 4.005494 6 7 8 9 10 6 C 0.000000 7 H 4.863273 0.000000 8 H 2.182695 4.776953 0.000000 9 H 3.441133 2.472490 2.494884 0.000000 10 C 4.215165 1.084465 4.593141 2.674141 0.000000 11 C 3.687148 3.924548 5.299761 4.630743 2.854047 12 H 2.133962 5.578090 4.308075 5.012951 4.632162 13 H 1.089607 5.924193 2.460635 4.308147 5.302986 14 S 4.715882 3.001651 5.638574 4.347662 2.400001 15 H 4.045976 4.984788 5.919220 5.574974 3.924591 16 H 4.619162 3.715112 6.027037 4.951672 2.689665 17 H 4.940840 1.795082 5.570952 3.716042 1.086206 18 O 6.033804 3.563355 6.973822 5.440751 3.088276 19 O 4.515372 3.629568 5.267960 4.346347 3.233860 11 12 13 14 15 11 C 0.000000 12 H 2.671379 0.000000 13 H 4.589922 2.495027 0.000000 14 S 2.498966 4.461032 5.683772 0.000000 15 H 1.083882 2.471144 4.773209 3.142119 0.000000 16 H 1.084197 3.720372 5.575345 2.493294 1.793014 17 H 2.702901 4.952531 6.024672 2.472261 3.730413 18 O 3.183795 5.548468 7.016970 1.422959 3.709122 19 O 3.360898 4.539531 5.350257 1.420748 3.829485 16 17 18 19 16 H 0.000000 17 H 2.135353 0.000000 18 O 2.705406 2.676403 0.000000 19 O 3.699882 3.662624 2.588158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804152 -0.806797 0.413177 2 6 0 -1.747733 -1.421640 -0.162506 3 6 0 -0.627852 -0.661758 -0.719191 4 6 0 -0.670340 0.806343 -0.602143 5 6 0 -1.839373 1.401966 0.048948 6 6 0 -2.852065 0.642032 0.519691 7 1 0 0.630670 -2.357386 -1.069484 8 1 0 -3.645798 -1.369516 0.816042 9 1 0 -1.695527 -2.507385 -0.245156 10 6 0 0.499779 -1.284644 -1.159795 11 6 0 0.413496 1.558535 -0.926405 12 1 0 -1.859009 2.489193 0.125194 13 1 0 -3.728399 1.083317 0.993557 14 16 0 1.814847 -0.025906 0.404231 15 1 0 0.478825 2.608765 -0.666501 16 1 0 1.187647 1.272776 -1.629623 17 1 0 1.218918 -0.851071 -1.848777 18 8 0 3.110927 0.041230 -0.179276 19 8 0 1.407144 -0.211032 1.752575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9402138 0.7018594 0.6586316 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.299079244815 -1.524626151389 0.780791460304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.302736468844 -2.686510719286 -0.307091749054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.186468305314 -1.250541510119 -1.359073941340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.266759429538 1.523767302554 -1.137885276938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.475911818473 2.649331300403 0.092498400649 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.389622127530 1.213263857624 0.982073749622 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.191794115424 -4.454813675935 -2.021031777606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.889559516892 -2.588009313848 1.542095978829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.204081100730 -4.738271403779 -0.463277613937 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.944445650445 -2.427625123946 -2.191694834393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.781393557839 2.945204506949 -1.750651652239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.513018806883 4.703892568793 0.236582459377 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.045653520810 2.047173281084 1.877550713308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S14 Shell 14 SPD 6 bf 38 - 46 3.429563639065 -0.048954636495 0.763885970319 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H15 Shell 15 S 6 bf 47 - 47 0.904849051131 4.929851603082 -1.259504271398 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 48 - 48 2.244327019039 2.405198489113 -3.079541083955 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 2.303421281891 -1.608290679660 -3.493682124881 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 50 - 53 5.878799865241 0.077912516136 -0.338782456303 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 2.659116681029 -0.398792198844 3.311886863239 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 337.1316685743 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) = 0.250887276394E-02 A.U. after 21 cycles NFock= 20 Conv=0.31D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=7.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=2.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=3.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=6.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=4.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.37D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.18D-07 Max=9.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.90D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.63D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17719 -1.10789 -1.09496 -1.03182 -0.99997 Alpha occ. eigenvalues -- -0.91287 -0.85598 -0.78124 -0.73590 -0.73009 Alpha occ. eigenvalues -- -0.64140 -0.62092 -0.60347 -0.55314 -0.54979 Alpha occ. eigenvalues -- -0.54211 -0.53802 -0.53200 -0.51937 -0.50882 Alpha occ. eigenvalues -- -0.48342 -0.46562 -0.44166 -0.43257 -0.42977 Alpha occ. eigenvalues -- -0.41435 -0.40393 -0.33400 -0.32768 Alpha virt. eigenvalues -- -0.05056 -0.01396 0.01920 0.02720 0.03953 Alpha virt. eigenvalues -- 0.08157 0.10562 0.12800 0.13248 0.14448 Alpha virt. eigenvalues -- 0.15766 0.17221 0.17883 0.18455 0.19786 Alpha virt. eigenvalues -- 0.19806 0.20359 0.20440 0.20895 0.21374 Alpha virt. eigenvalues -- 0.21476 0.21497 0.22172 0.29656 0.30227 Alpha virt. eigenvalues -- 0.30761 0.31319 0.34544 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17719 -1.10789 -1.09496 -1.03182 -0.99997 1 1 C 1S 0.00800 0.29876 -0.04159 0.38742 0.17324 2 1PX 0.00532 0.09650 -0.01241 0.03506 0.07834 3 1PY 0.00168 0.05029 -0.00727 0.06609 -0.11136 4 1PZ -0.00214 -0.04668 0.00652 -0.01584 -0.04658 5 2 C 1S 0.01762 0.32862 -0.04389 0.17266 0.37744 6 1PX 0.00927 0.01220 -0.00037 -0.15433 0.03614 7 1PY 0.00692 0.11588 -0.01515 0.05385 0.00619 8 1PZ -0.00234 0.00088 0.00113 0.07841 -0.01781 9 3 C 1S 0.05818 0.41168 -0.05955 -0.25547 0.30166 10 1PX 0.02477 -0.02892 0.00026 -0.18231 0.00840 11 1PY 0.00776 0.05160 -0.00663 -0.03223 -0.20510 12 1PZ 0.00376 0.03538 0.00520 0.06941 -0.00031 13 4 C 1S 0.05398 0.41051 -0.06266 -0.25134 -0.30819 14 1PX 0.02235 -0.02612 -0.00077 -0.18284 0.00147 15 1PY -0.00958 -0.05860 0.00377 0.01277 -0.20326 16 1PZ 0.00172 0.02588 0.00525 0.07249 -0.03012 17 5 C 1S 0.01588 0.32783 -0.04635 0.17691 -0.37641 18 1PX 0.00844 0.01933 -0.00232 -0.14943 -0.03965 19 1PY -0.00600 -0.11351 0.01476 -0.07465 -0.00003 20 1PZ -0.00297 -0.01577 0.00348 0.06807 0.01907 21 6 C 1S 0.00776 0.29855 -0.04229 0.38893 -0.16720 22 1PX 0.00515 0.09940 -0.01331 0.04014 -0.07094 23 1PY -0.00121 -0.03662 0.00487 -0.05948 -0.12313 24 1PZ -0.00226 -0.05277 0.00756 -0.02534 0.02881 25 7 H 1S 0.02262 0.06632 -0.01779 -0.10746 0.14053 26 8 H 1S 0.00143 0.08511 -0.01213 0.14430 0.06937 27 9 H 1S 0.00617 0.10103 -0.01383 0.04438 0.17232 28 10 C 1S 0.06558 0.20357 -0.05349 -0.32016 0.30524 29 1PX 0.00761 -0.09012 -0.00016 0.05771 -0.10027 30 1PY 0.02337 0.06072 -0.01523 -0.07769 -0.00536 31 1PZ 0.02050 0.03856 0.00393 -0.01994 0.03893 32 11 C 1S 0.05543 0.20280 -0.05510 -0.31394 -0.31138 33 1PX 0.00590 -0.08566 0.00139 0.05128 0.10270 34 1PY -0.02431 -0.07142 0.01469 0.08305 0.00860 35 1PZ 0.01218 0.02743 0.00422 -0.00625 -0.03879 36 12 H 1S 0.00525 0.10082 -0.01498 0.04635 -0.17250 37 13 H 1S 0.00138 0.08504 -0.01237 0.14486 -0.06689 38 14 S 1S 0.63529 -0.02670 -0.00721 -0.01689 0.00015 39 1PX 0.15201 -0.11398 -0.30316 0.09111 -0.00340 40 1PY -0.02466 -0.00322 -0.04746 -0.00287 -0.04216 41 1PZ 0.13935 0.00461 0.36901 0.06263 -0.01016 42 1D 0 0.04215 0.00540 0.07196 0.00213 -0.00027 43 1D+1 -0.07809 0.01455 0.01004 -0.01484 0.00132 44 1D-1 -0.01665 0.00047 -0.01199 -0.00198 0.00334 45 1D+2 0.05141 -0.01165 -0.04260 0.00687 0.00004 46 1D-2 0.01006 -0.00131 -0.00055 0.00121 0.00352 47 15 H 1S 0.01780 0.06604 -0.01862 -0.10476 -0.14268 48 16 H 1S 0.03507 0.07072 -0.03783 -0.14195 -0.09389 49 17 H 1S 0.03864 0.07078 -0.03837 -0.14359 0.09220 50 18 O 1S 0.43052 -0.15066 -0.57031 0.08786 -0.00230 51 1PX -0.22248 0.04421 0.17538 -0.00872 -0.00006 52 1PY -0.01641 0.00320 0.00530 -0.00234 -0.01036 53 1PZ 0.12883 -0.03156 -0.04912 0.02967 -0.00250 54 19 O 1S 0.44751 0.02565 0.58660 0.04975 -0.00772 55 1PX 0.10067 -0.01721 0.03245 0.02358 -0.00176 56 1PY 0.03191 0.00069 0.02462 0.00174 -0.01038 57 1PZ -0.24054 -0.00975 -0.17708 -0.00262 -0.00025 6 7 8 9 10 O O O O O Eigenvalues -- -0.91287 -0.85598 -0.78124 -0.73590 -0.73009 1 1 C 1S -0.28242 0.29589 0.09834 -0.23112 -0.07491 2 1PX -0.07171 -0.15926 -0.11025 0.05205 0.06476 3 1PY 0.18327 0.10473 0.19490 0.15475 0.00000 4 1PZ 0.04822 0.08948 0.06603 -0.01985 -0.02850 5 2 C 1S -0.28865 -0.19258 -0.28534 0.11975 0.06414 6 1PX 0.16522 -0.14952 0.01527 0.25412 0.03649 7 1PY -0.00262 -0.02623 0.20117 0.00340 0.00614 8 1PZ -0.08157 0.08167 0.00032 -0.13615 -0.00815 9 3 C 1S 0.12968 -0.19607 0.21087 0.20980 0.00708 10 1PX 0.16002 0.21563 0.02748 -0.12388 -0.05140 11 1PY -0.07690 -0.05339 0.31303 -0.13599 0.01148 12 1PZ -0.07130 -0.09488 -0.00541 0.04501 0.07187 13 4 C 1S -0.13635 -0.19004 0.21025 -0.19959 -0.06564 14 1PX -0.15402 0.21393 0.04622 0.14464 0.00422 15 1PY -0.09646 0.08426 -0.30667 -0.10045 -0.06307 16 1PZ 0.05574 -0.08352 -0.05396 -0.08316 0.03530 17 5 C 1S 0.28686 -0.19471 -0.28504 -0.13484 0.01294 18 1PX -0.16820 -0.14582 0.02706 -0.25064 -0.05792 19 1PY -0.02529 0.00443 -0.19791 -0.02898 -0.01407 20 1PZ 0.08060 0.08098 -0.02912 0.12778 0.03905 21 6 C 1S 0.28787 0.29031 0.09967 0.24402 0.01442 22 1PX 0.05801 -0.15206 -0.09721 -0.08221 0.03523 23 1PY 0.19123 -0.13053 -0.20847 0.13351 0.06077 24 1PZ -0.01959 0.07211 0.03593 0.04935 -0.00982 25 7 H 1S 0.15895 0.13328 -0.18477 -0.14608 -0.08641 26 8 H 1S -0.13782 0.19134 0.05018 -0.18197 -0.07151 27 9 H 1S -0.11910 -0.07690 -0.24859 0.06584 0.02573 28 10 C 1S 0.35262 0.27752 -0.17188 -0.22568 -0.12583 29 1PX -0.03069 0.10777 -0.06583 -0.20983 0.02807 30 1PY -0.00033 -0.00214 0.17407 0.04514 0.05500 31 1PZ 0.00524 -0.05221 0.03025 0.08730 0.06425 32 11 C 1S -0.35232 0.28292 -0.17106 0.25908 -0.02332 33 1PX 0.03321 0.10539 -0.05419 0.18540 0.09789 34 1PY 0.00335 0.01691 -0.17997 0.08777 -0.02720 35 1PZ -0.00615 -0.04950 0.00081 -0.08852 0.01329 36 12 H 1S 0.11842 -0.07788 -0.24877 -0.07011 -0.00130 37 13 H 1S 0.14074 0.18818 0.05107 0.19665 0.00111 38 14 S 1S 0.00376 0.08004 0.00155 -0.09677 0.49916 39 1PX -0.00578 -0.07059 -0.00718 0.01501 -0.06274 40 1PY -0.05783 0.00196 0.00552 0.07531 0.02212 41 1PZ -0.01256 -0.06291 0.00155 0.02364 -0.05059 42 1D 0 0.00039 0.00255 -0.00247 0.00016 -0.00667 43 1D+1 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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 1.53607 52 1PY 0.00000 1.61957 53 1PZ 0.00000 0.00000 1.61808 54 19 O 1S 0.00000 0.00000 0.00000 1.87404 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64751 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 1.60834 57 1PZ 0.00000 1.48883 Gross orbital populations: 1 1 1 C 1S 1.10859 2 1PX 1.03071 3 1PY 0.99481 4 1PZ 0.98694 5 2 C 1S 1.11145 6 1PX 0.98604 7 1PY 1.07143 8 1PZ 1.00775 9 3 C 1S 1.09155 10 1PX 0.93994 11 1PY 0.95133 12 1PZ 0.95106 13 4 C 1S 1.09092 14 1PX 0.94450 15 1PY 0.95202 16 1PZ 0.95650 17 5 C 1S 1.11159 18 1PX 0.98425 19 1PY 1.07262 20 1PZ 1.00429 21 6 C 1S 1.10847 22 1PX 1.03613 23 1PY 0.98610 24 1PZ 0.99527 25 7 H 1S 0.83364 26 8 H 1S 0.84966 27 9 H 1S 0.84354 28 10 C 1S 1.13175 29 1PX 1.05952 30 1PY 1.14215 31 1PZ 1.07445 32 11 C 1S 1.13119 33 1PX 1.06187 34 1PY 1.12246 35 1PZ 1.07746 36 12 H 1S 0.84434 37 13 H 1S 0.84940 38 14 S 1S 1.85680 39 1PX 0.82781 40 1PY 0.76034 41 1PZ 0.81459 42 1D 0 0.10867 43 1D+1 0.21499 44 1D-1 0.05619 45 1D+2 0.07060 46 1D-2 0.04613 47 15 H 1S 0.83536 48 16 H 1S 0.82475 49 17 H 1S 0.82186 50 18 O 1S 1.87378 51 1PX 1.53607 52 1PY 1.61957 53 1PZ 1.61808 54 19 O 1S 1.87404 55 1PX 1.64751 56 1PY 1.60834 57 1PZ 1.48883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.121054 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176688 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.933874 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172749 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125971 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849658 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843538 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.407860 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.392984 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844338 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849404 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.756125 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835356 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824747 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821859 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.647491 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.618722 Mulliken charges: 1 1 C -0.121054 2 C -0.176688 3 C 0.066126 4 C 0.056059 5 C -0.172749 6 C -0.125971 7 H 0.166355 8 H 0.150342 9 H 0.156462 10 C -0.407860 11 C -0.392984 12 H 0.155662 13 H 0.150596 14 S 1.243875 15 H 0.164644 16 H 0.175253 17 H 0.178141 18 O -0.647491 19 O -0.618722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029288 2 C -0.020226 3 C 0.066126 4 C 0.056059 5 C -0.017087 6 C 0.024626 10 C -0.063363 11 C -0.053086 14 S 1.243875 18 O -0.647491 19 O -0.618722 APT charges: 1 1 C -0.121054 2 C -0.176688 3 C 0.066126 4 C 0.056059 5 C -0.172749 6 C -0.125971 7 H 0.166355 8 H 0.150342 9 H 0.156462 10 C -0.407860 11 C -0.392984 12 H 0.155662 13 H 0.150596 14 S 1.243875 15 H 0.164644 16 H 0.175253 17 H 0.178141 18 O -0.647491 19 O -0.618722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029288 2 C -0.020226 3 C 0.066126 4 C 0.056059 5 C -0.017087 6 C 0.024626 10 C -0.063363 11 C -0.053086 14 S 1.243875 18 O -0.647491 19 O -0.618722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2844 Y= 0.2950 Z= -1.8218 Tot= 3.7674 N-N= 3.371316685743D+02 E-N=-6.023892424317D+02 KE=-3.432918151179D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177186 -0.909314 2 O -1.107889 -1.100010 3 O -1.094956 -0.874901 4 O -1.031818 -1.024938 5 O -0.999975 -1.004243 6 O -0.912874 -0.911102 7 O -0.855979 -0.857877 8 O -0.781243 -0.776428 9 O -0.735900 -0.731293 10 O -0.730087 -0.609107 11 O -0.641399 -0.623958 12 O -0.620924 -0.577677 13 O -0.603469 -0.609089 14 O -0.553145 -0.411946 15 O -0.549791 -0.456231 16 O -0.542105 -0.442144 17 O -0.538025 -0.519204 18 O -0.532001 -0.414986 19 O -0.519372 -0.528037 20 O -0.508819 -0.481695 21 O -0.483416 -0.442099 22 O -0.465617 -0.448510 23 O -0.441657 -0.436800 24 O -0.432572 -0.269731 25 O -0.429766 -0.271186 26 O -0.414346 -0.391289 27 O -0.403930 -0.409140 28 O -0.334002 -0.316134 29 O -0.327684 -0.315522 30 V -0.050565 -0.302215 31 V -0.013959 -0.158147 32 V 0.019203 -0.255999 33 V 0.027203 -0.244067 34 V 0.039529 -0.104752 35 V 0.081567 -0.238740 36 V 0.105621 -0.030091 37 V 0.127996 -0.217835 38 V 0.132477 -0.210305 39 V 0.144481 -0.230535 40 V 0.157659 -0.196943 41 V 0.172205 -0.213224 42 V 0.178827 -0.197817 43 V 0.184546 -0.209783 44 V 0.197859 -0.234107 45 V 0.198055 -0.221093 46 V 0.203587 -0.239229 47 V 0.204395 -0.240322 48 V 0.208946 -0.267831 49 V 0.213745 -0.221265 50 V 0.214759 -0.229346 51 V 0.214971 -0.230122 52 V 0.221716 -0.236907 53 V 0.296562 -0.064058 54 V 0.302272 -0.124073 55 V 0.307612 -0.094941 56 V 0.313193 -0.105579 57 V 0.345444 -0.040147 Total kinetic energy from orbitals=-3.432918151179D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.230 4.059 77.780 -35.024 -0.883 56.315 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010388 0.000001216 -0.000003704 2 6 0.000001805 0.000001157 0.000001180 3 6 -0.000013079 -0.000008940 -0.000002762 4 6 0.000005575 -0.000003863 -0.000008324 5 6 -0.000004474 0.000002524 0.000007022 6 6 0.000010437 -0.000001823 -0.000005976 7 1 -0.000007033 0.000004380 -0.000010758 8 1 -0.000002638 -0.000002890 -0.000000566 9 1 -0.000002099 0.000004133 -0.000002083 10 6 -0.005297097 -0.005069970 -0.006277859 11 6 -0.004081514 0.004609564 -0.003855804 12 1 -0.000000981 -0.000004939 0.000000540 13 1 -0.000002026 0.000003249 0.000001531 14 16 0.009391262 0.000456566 0.010209095 15 1 0.000006330 -0.000009835 -0.000002022 16 1 0.000001748 -0.000004595 -0.000001531 17 1 0.000006357 0.000005686 0.000004680 18 8 -0.000031485 0.000002349 0.000002906 19 8 0.000008523 0.000016032 -0.000055564 ------------------------------------------------------------------- Cartesian Forces: Max 0.010209095 RMS 0.002437229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007080186 RMS 0.000966091 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 --- -0.00930 0.00390 0.00500 0.00646 0.00790 Eigenvalues --- 0.00797 0.01029 0.01148 0.01434 0.01553 Eigenvalues --- 0.01668 0.01922 0.01988 0.02219 0.02286 Eigenvalues --- 0.02538 0.02863 0.03000 0.03111 0.03359 Eigenvalues --- 0.03450 0.04010 0.06384 0.07902 0.09875 Eigenvalues --- 0.10378 0.10905 0.11036 0.11062 0.11296 Eigenvalues --- 0.14711 0.14798 0.16045 0.22936 0.23587 Eigenvalues --- 0.25861 0.26178 0.27047 0.27138 0.27485 Eigenvalues --- 0.27965 0.30028 0.37538 0.38379 0.41956 Eigenvalues --- 0.50151 0.52840 0.58818 0.63334 0.64991 Eigenvalues --- 0.71142 Eigenvectors required to have negative eigenvalues: R16 R14 D22 D29 D19 1 0.50489 0.47282 0.31761 -0.30641 0.23829 D32 R19 R20 D28 D20 1 -0.23382 0.15742 0.14533 -0.10921 0.10122 RFO step: Lambda0=4.807949977D-03 Lambda=-1.30898945D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.04773841 RMS(Int)= 0.00287625 Iteration 2 RMS(Cart)= 0.00352688 RMS(Int)= 0.00069961 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00069955 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55320 0.00003 0.00000 0.00480 0.00487 2.55807 R2 2.74677 0.00008 0.00000 -0.00691 -0.00671 2.74006 R3 2.05913 0.00000 0.00000 -0.00016 -0.00016 2.05897 R4 2.76537 -0.00005 0.00000 -0.00823 -0.00836 2.75701 R5 2.06006 0.00000 0.00000 -0.00033 -0.00033 2.05973 R6 2.78427 0.00107 0.00000 -0.01802 -0.01869 2.76558 R7 2.57285 0.00054 0.00000 0.01759 0.01682 2.58968 R8 2.76787 -0.00003 0.00000 -0.00899 -0.00905 2.75882 R9 2.56727 0.00062 0.00000 0.01950 0.01980 2.58708 R10 2.55263 0.00003 0.00000 0.00499 0.00513 2.55776 R11 2.05994 0.00000 0.00000 -0.00022 -0.00022 2.05972 R12 2.05906 0.00000 0.00000 0.00001 0.00001 2.05907 R13 2.04934 -0.00001 0.00000 0.00053 0.00053 2.04987 R14 4.53534 0.00708 0.00000 -0.08673 -0.08682 4.44852 R15 2.05263 -0.00012 0.00000 -0.00032 -0.00043 2.05220 R16 4.72236 0.00535 0.00000 -0.22323 -0.22414 4.49822 R17 2.04824 -0.00001 0.00000 0.00055 0.00055 2.04879 R18 2.04884 0.00004 0.00000 0.00125 0.00211 2.05095 R19 4.71164 0.00133 0.00000 -0.04656 -0.04585 4.66579 R20 4.67190 0.00180 0.00000 -0.02232 -0.02185 4.65004 R21 2.68900 -0.00003 0.00000 0.00566 0.00566 2.69466 R22 2.68482 -0.00006 0.00000 0.00685 0.00685 2.69167 A1 2.10667 0.00010 0.00000 -0.00148 -0.00151 2.10517 A2 2.12524 -0.00005 0.00000 -0.00161 -0.00159 2.12364 A3 2.05127 -0.00005 0.00000 0.00308 0.00310 2.05437 A4 2.12252 -0.00002 0.00000 -0.00240 -0.00277 2.11974 A5 2.12115 0.00001 0.00000 -0.00119 -0.00101 2.12013 A6 2.03945 0.00001 0.00000 0.00354 0.00372 2.04317 A7 2.05457 -0.00007 0.00000 0.00366 0.00413 2.05870 A8 2.11691 0.00005 0.00000 0.00126 0.00266 2.11956 A9 2.10071 0.00006 0.00000 -0.00967 -0.01200 2.08871 A10 2.05277 -0.00011 0.00000 0.00395 0.00390 2.05667 A11 2.10566 0.00015 0.00000 -0.01107 -0.01234 2.09332 A12 2.11496 0.00000 0.00000 0.00216 0.00288 2.11784 A13 2.12293 -0.00001 0.00000 -0.00263 -0.00285 2.12008 A14 2.03875 0.00001 0.00000 0.00380 0.00390 2.04265 A15 2.12144 0.00000 0.00000 -0.00123 -0.00113 2.12031 A16 2.10658 0.00011 0.00000 -0.00111 -0.00106 2.10552 A17 2.05112 -0.00005 0.00000 0.00308 0.00305 2.05417 A18 2.12548 -0.00006 0.00000 -0.00197 -0.00199 2.12349 A19 2.12418 0.00014 0.00000 -0.00921 -0.00888 2.11530 A20 1.57378 0.00108 0.00000 0.03238 0.03268 1.60646 A21 2.17851 0.00015 0.00000 -0.00689 -0.00836 2.17016 A22 1.98057 -0.00016 0.00000 -0.00891 -0.00930 1.97126 A23 1.94740 0.00004 0.00000 0.00072 0.00001 1.94741 A24 1.54003 0.00130 0.00000 0.05183 0.05284 1.59287 A25 2.12626 0.00014 0.00000 -0.00859 -0.00839 2.11787 A26 2.18772 -0.00001 0.00000 -0.00958 -0.01215 2.17557 A27 2.04078 -0.00053 0.00000 -0.06504 -0.06531 1.97547 A28 1.94752 0.00004 0.00000 0.00128 0.00035 1.94787 A29 1.24323 -0.00135 0.00000 0.03681 0.03557 1.27881 A30 1.16337 -0.00082 0.00000 0.02782 0.02932 1.19269 A31 1.83030 0.00032 0.00000 0.05182 0.05090 1.88120 A32 1.97456 0.00010 0.00000 0.00678 0.00759 1.98216 A33 1.14966 -0.00073 0.00000 0.04017 0.03971 1.18937 A34 1.83642 0.00028 0.00000 0.04313 0.04201 1.87842 A35 2.01201 0.00007 0.00000 -0.04708 -0.04745 1.96455 A36 0.88902 -0.00016 0.00000 0.02747 0.02967 0.91869 A37 1.44047 0.00040 0.00000 0.04131 0.04081 1.48129 A38 2.44939 -0.00025 0.00000 -0.03442 -0.03619 2.41320 A39 1.43195 0.00045 0.00000 0.05082 0.05013 1.48209 A40 2.42221 -0.00031 0.00000 0.01200 0.01242 2.43463 A41 2.28722 -0.00004 0.00000 -0.04329 -0.04453 2.24269 D1 -0.01876 0.00010 0.00000 -0.00539 -0.00543 -0.02419 D2 3.13631 0.00010 0.00000 -0.00074 -0.00076 3.13556 D3 3.12646 0.00003 0.00000 -0.00510 -0.00512 3.12133 D4 -0.00165 0.00003 0.00000 -0.00044 -0.00045 -0.00211 D5 -0.00364 0.00000 0.00000 0.00517 0.00514 0.00150 D6 -3.14140 -0.00007 0.00000 0.00503 0.00504 -3.13636 D7 3.13447 0.00006 0.00000 0.00488 0.00484 3.13931 D8 -0.00329 0.00000 0.00000 0.00475 0.00474 0.00145 D9 0.02656 -0.00008 0.00000 -0.00598 -0.00593 0.02063 D10 3.00981 0.00021 0.00000 -0.04077 -0.04081 2.96900 D11 -3.12791 -0.00008 0.00000 -0.01046 -0.01043 -3.13834 D12 -0.14466 0.00021 0.00000 -0.04525 -0.04532 -0.18998 D13 -0.01288 -0.00002 0.00000 0.01714 0.01718 0.00430 D14 2.98051 0.00033 0.00000 -0.01981 -0.01945 2.96106 D15 -2.99766 -0.00031 0.00000 0.05058 0.05007 -2.94759 D16 -0.00427 0.00004 0.00000 0.01363 0.01344 0.00917 D17 -0.05446 -0.00005 0.00000 -0.03270 -0.03273 -0.08719 D18 -2.11471 -0.00066 0.00000 -0.04147 -0.04126 -2.15597 D19 2.79019 0.00142 0.00000 -0.10013 -0.09991 2.69028 D20 2.92464 0.00024 0.00000 -0.06718 -0.06672 2.85791 D21 0.86440 -0.00037 0.00000 -0.07594 -0.07526 0.78913 D22 -0.51390 0.00171 0.00000 -0.13461 -0.13391 -0.64780 D23 -0.00838 0.00011 0.00000 -0.01812 -0.01817 -0.02655 D24 -3.13774 0.00011 0.00000 -0.01252 -0.01258 3.13287 D25 -3.00094 -0.00025 0.00000 0.02022 0.02037 -2.98057 D26 0.15288 -0.00025 0.00000 0.02583 0.02596 0.17884 D27 -0.81474 -0.00011 0.00000 0.02567 0.02577 -0.78897 D28 -2.92556 -0.00042 0.00000 0.07161 0.07133 -2.85423 D29 0.45731 -0.00134 0.00000 0.16412 0.16307 0.62038 D30 2.17332 0.00024 0.00000 -0.01251 -0.01214 2.16118 D31 0.06250 -0.00007 0.00000 0.03343 0.03341 0.09592 D32 -2.83781 -0.00098 0.00000 0.12594 0.12516 -2.71266 D33 0.01722 -0.00010 0.00000 0.00704 0.00706 0.02428 D34 -3.12837 -0.00004 0.00000 0.00719 0.00717 -3.12120 D35 -3.13719 -0.00010 0.00000 0.00120 0.00125 -3.13593 D36 0.00041 -0.00003 0.00000 0.00135 0.00137 0.00177 D37 -0.90982 0.00080 0.00000 0.03483 0.03578 -0.87404 D38 -1.37183 0.00084 0.00000 0.02801 0.02945 -1.34237 D39 -2.67854 0.00087 0.00000 -0.00381 -0.00416 -2.68271 D40 1.01351 0.00041 0.00000 -0.00650 -0.00582 1.00769 D41 -3.09237 0.00011 0.00000 0.03077 0.03131 -3.06107 D42 2.72880 0.00015 0.00000 0.02395 0.02498 2.75379 D43 1.42209 0.00017 0.00000 -0.00787 -0.00863 1.41345 D44 -1.16905 -0.00028 0.00000 -0.01056 -0.01029 -1.17933 D45 0.90859 -0.00090 0.00000 -0.03308 -0.03307 0.87552 D46 1.38092 -0.00100 0.00000 -0.03474 -0.03430 1.34661 D47 2.66894 -0.00092 0.00000 0.01787 0.01888 2.68782 D48 -0.96524 -0.00048 0.00000 -0.06482 -0.06343 -1.02867 D49 3.09335 -0.00013 0.00000 -0.03285 -0.03383 3.05952 D50 -2.71751 -0.00023 0.00000 -0.03451 -0.03507 -2.75257 D51 -1.42949 -0.00015 0.00000 0.01810 0.01812 -1.41137 D52 1.21952 0.00029 0.00000 -0.06459 -0.06419 1.15533 Item Value Threshold Converged? Maximum Force 0.007080 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.217033 0.001800 NO RMS Displacement 0.048621 0.001200 NO Predicted change in Energy= 1.972963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103429 -0.089450 -0.023368 2 6 0 -1.046350 -0.708668 -0.599201 3 6 0 0.080227 0.048154 -1.134524 4 6 0 0.049467 1.505840 -1.008127 5 6 0 -1.105193 2.108777 -0.348929 6 6 0 -2.133014 1.354479 0.105612 7 1 0 1.376399 -1.639736 -1.390760 8 1 0 -2.955120 -0.649929 0.360852 9 1 0 -1.007002 -1.793401 -0.698345 10 6 0 1.234011 -0.573983 -1.534176 11 6 0 1.167288 2.240629 -1.299300 12 1 0 -1.110646 3.194618 -0.254442 13 1 0 -3.004875 1.802672 0.581257 14 16 0 2.542509 0.731135 -0.076067 15 1 0 1.266876 3.269496 -0.972267 16 1 0 1.875719 2.000959 -2.085805 17 1 0 1.919037 -0.175895 -2.276885 18 8 0 3.857964 0.806935 -0.621210 19 8 0 2.153753 0.622118 1.289882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353674 0.000000 3 C 2.453968 1.458947 0.000000 4 C 2.854762 2.504413 1.463480 0.000000 5 C 2.436118 2.829152 2.503707 1.459902 0.000000 6 C 1.449980 2.436016 2.853569 2.454902 1.353510 7 H 4.047512 2.713515 2.143523 3.435376 4.614657 8 H 1.089559 2.137418 3.454967 3.943220 3.396540 9 H 2.135696 1.089965 2.182577 3.478087 3.919021 10 C 3.695379 2.468271 1.370399 2.450620 3.751518 11 C 4.213652 3.753490 2.452713 1.369022 2.466731 12 H 3.438621 3.919010 3.477494 2.183088 1.089958 13 H 2.181352 3.396488 3.942092 3.455901 2.137226 14 S 4.718144 3.902129 2.765797 2.772033 3.908719 15 H 4.851998 4.616924 3.436788 2.143328 2.713398 16 H 4.945410 4.253300 2.818187 2.177551 3.451695 17 H 4.611513 3.448476 2.176329 2.816607 4.252377 18 O 6.057981 5.133209 3.887228 3.891378 5.138274 19 O 4.511603 3.947188 3.241403 3.238801 3.939110 6 7 8 9 10 6 C 0.000000 7 H 4.849786 0.000000 8 H 2.181435 4.775973 0.000000 9 H 3.438517 2.486695 2.494912 0.000000 10 C 4.212449 1.084745 4.598447 2.684722 0.000000 11 C 3.694730 3.887071 5.301479 4.621913 2.825183 12 H 2.135646 5.554061 4.308273 5.008805 4.619252 13 H 1.089613 5.910548 2.462987 4.308203 5.300160 14 S 4.720390 2.951146 5.685258 4.399949 2.354057 15 H 4.048254 4.928255 5.913066 5.556841 3.884476 16 H 4.614129 3.739929 6.029125 4.963094 2.710427 17 H 4.943425 1.795134 5.562353 3.697272 1.085979 18 O 6.059693 3.568833 7.035980 5.516846 3.102511 19 O 4.507241 3.592507 5.346194 4.447264 3.201857 11 12 13 14 15 11 C 0.000000 12 H 2.681568 0.000000 13 H 4.597308 2.494796 0.000000 14 S 2.380358 4.409775 5.688034 0.000000 15 H 1.084176 2.484651 4.776281 2.978874 0.000000 16 H 1.085314 3.700958 5.565315 2.469031 1.794392 17 H 2.713003 4.962824 6.027321 2.460696 3.741399 18 O 3.123303 5.524730 7.038179 1.425955 3.591822 19 O 3.208824 4.433847 5.339223 1.424371 3.593394 16 17 18 19 16 H 0.000000 17 H 2.185654 0.000000 18 O 2.738618 2.732518 0.000000 19 O 3.657017 3.662478 2.567249 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849362 -0.730081 0.446819 2 6 0 -1.800255 -1.416534 -0.063662 3 6 0 -0.654812 -0.730136 -0.651320 4 6 0 -0.657768 0.733341 -0.650897 5 6 0 -1.805404 1.412605 -0.056890 6 6 0 -2.851434 0.719892 0.451008 7 1 0 0.609739 -2.458139 -0.749339 8 1 0 -3.714925 -1.239128 0.869677 9 1 0 -1.781562 -2.506326 -0.068888 10 6 0 0.489545 -1.406171 -0.985111 11 6 0 0.476582 1.418970 -0.993509 12 1 0 -1.790153 2.502456 -0.056076 13 1 0 -3.717959 1.223843 0.878119 14 16 0 1.812144 -0.005506 0.367832 15 1 0 0.593912 2.470087 -0.755131 16 1 0 1.186257 1.099082 -1.749776 17 1 0 1.188072 -1.086569 -1.752748 18 8 0 3.133052 -0.001914 -0.169325 19 8 0 1.410667 0.010847 1.734353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0072173 0.7013526 0.6544224 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 337.7509680085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998855 0.047427 0.000917 0.006275 Ang= 5.49 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) = 0.410233691366E-02 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561738 0.001134132 0.000284234 2 6 0.000961704 0.000165649 -0.000700700 3 6 -0.002831744 0.002691076 0.001913233 4 6 -0.003369803 -0.002849943 0.001290946 5 6 0.001046275 -0.000017542 -0.000958562 6 6 -0.000521628 -0.001209150 0.000112573 7 1 -0.000094879 -0.000048125 -0.000121769 8 1 0.000028151 0.000023840 0.000023023 9 1 0.000037059 0.000026836 0.000032634 10 6 0.002128350 -0.002802821 -0.002013116 11 6 0.003110557 0.002263787 -0.000561765 12 1 0.000028996 -0.000024184 0.000029484 13 1 0.000035587 -0.000024881 0.000029861 14 16 0.001053905 0.000739175 0.002758320 15 1 -0.000305087 0.000261981 -0.000305091 16 1 -0.000415869 0.000105873 -0.000752181 17 1 -0.000141367 0.000028938 -0.000607262 18 8 -0.000336933 -0.000165033 -0.000268718 19 8 0.000148464 -0.000299609 -0.000185144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003369803 RMS 0.001253495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003357021 RMS 0.000520021 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01977 0.00423 0.00512 0.00650 0.00796 Eigenvalues --- 0.00817 0.01029 0.01141 0.01444 0.01589 Eigenvalues --- 0.01702 0.01921 0.02034 0.02219 0.02286 Eigenvalues --- 0.02536 0.02863 0.03003 0.03105 0.03369 Eigenvalues --- 0.03447 0.04077 0.06359 0.07861 0.09847 Eigenvalues --- 0.10378 0.10903 0.11034 0.11062 0.11279 Eigenvalues --- 0.14711 0.14794 0.16022 0.22918 0.23566 Eigenvalues --- 0.25857 0.26176 0.27040 0.27131 0.27483 Eigenvalues --- 0.27964 0.30007 0.37436 0.38374 0.41951 Eigenvalues --- 0.50151 0.52838 0.58800 0.63177 0.64988 Eigenvalues --- 0.71136 Eigenvectors required to have negative eigenvalues: R16 R14 D29 D22 D32 1 -0.52761 -0.48499 0.31080 -0.30872 0.24762 D19 R19 R20 A29 D28 1 -0.24388 -0.13046 -0.12010 0.10455 0.09048 RFO step: Lambda0=1.862070102D-05 Lambda=-1.95441048D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815233 RMS(Int)= 0.00011664 Iteration 2 RMS(Cart)= 0.00010107 RMS(Int)= 0.00005632 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55807 0.00056 0.00000 0.00239 0.00240 2.56047 R2 2.74006 -0.00103 0.00000 -0.00383 -0.00383 2.73624 R3 2.05897 -0.00003 0.00000 -0.00006 -0.00006 2.05891 R4 2.75701 -0.00071 0.00000 -0.00341 -0.00341 2.75360 R5 2.05973 -0.00003 0.00000 -0.00010 -0.00010 2.05963 R6 2.76558 -0.00127 0.00000 -0.00779 -0.00778 2.75779 R7 2.58968 0.00323 0.00000 0.00820 0.00823 2.59791 R8 2.75882 -0.00087 0.00000 -0.00476 -0.00477 2.75405 R9 2.58708 0.00336 0.00000 0.00970 0.00968 2.59676 R10 2.55776 0.00058 0.00000 0.00261 0.00261 2.56037 R11 2.05972 -0.00002 0.00000 -0.00011 -0.00011 2.05962 R12 2.05907 -0.00003 0.00000 -0.00012 -0.00012 2.05895 R13 2.04987 0.00002 0.00000 -0.00100 -0.00100 2.04887 R14 4.44852 0.00106 0.00000 0.00986 0.00986 4.45839 R15 2.05220 0.00005 0.00000 0.00010 0.00014 2.05235 R16 4.49822 0.00057 0.00000 -0.03255 -0.03262 4.46561 R17 2.04879 0.00013 0.00000 -0.00019 -0.00019 2.04861 R18 2.05095 -0.00003 0.00000 0.00088 0.00095 2.05190 R19 4.66579 0.00070 0.00000 0.02072 0.02074 4.68653 R20 4.65004 0.00079 0.00000 0.03311 0.03309 4.68313 R21 2.69466 -0.00022 0.00000 0.00033 0.00033 2.69500 R22 2.69167 -0.00020 0.00000 -0.00012 -0.00012 2.69155 A1 2.10517 -0.00019 0.00000 -0.00059 -0.00058 2.10458 A2 2.12364 0.00011 0.00000 -0.00087 -0.00087 2.12278 A3 2.05437 0.00008 0.00000 0.00145 0.00145 2.05582 A4 2.11974 0.00005 0.00000 -0.00071 -0.00071 2.11903 A5 2.12013 -0.00001 0.00000 -0.00069 -0.00069 2.11945 A6 2.04317 -0.00005 0.00000 0.00138 0.00139 2.04456 A7 2.05870 0.00008 0.00000 0.00077 0.00076 2.05946 A8 2.11956 -0.00011 0.00000 -0.00099 -0.00098 2.11858 A9 2.08871 0.00006 0.00000 0.00147 0.00145 2.09016 A10 2.05667 0.00021 0.00000 0.00220 0.00222 2.05889 A11 2.09332 -0.00012 0.00000 -0.00211 -0.00216 2.09116 A12 2.11784 -0.00006 0.00000 0.00026 0.00029 2.11812 A13 2.12008 0.00004 0.00000 -0.00094 -0.00096 2.11913 A14 2.04265 -0.00003 0.00000 0.00181 0.00181 2.04446 A15 2.12031 -0.00001 0.00000 -0.00087 -0.00086 2.11945 A16 2.10552 -0.00019 0.00000 -0.00082 -0.00082 2.10470 A17 2.05417 0.00008 0.00000 0.00158 0.00158 2.05575 A18 2.12349 0.00011 0.00000 -0.00076 -0.00076 2.12273 A19 2.11530 0.00008 0.00000 -0.00120 -0.00119 2.11410 A20 1.60646 -0.00026 0.00000 -0.00892 -0.00889 1.59757 A21 2.17016 -0.00028 0.00000 -0.00415 -0.00417 2.16599 A22 1.97126 0.00025 0.00000 0.00410 0.00405 1.97532 A23 1.94741 0.00022 0.00000 0.00304 0.00302 1.95043 A24 1.59287 -0.00010 0.00000 0.00241 0.00244 1.59531 A25 2.11787 -0.00004 0.00000 -0.00374 -0.00378 2.11409 A26 2.17557 -0.00042 0.00000 -0.00803 -0.00824 2.16733 A27 1.97547 0.00035 0.00000 -0.00152 -0.00154 1.97393 A28 1.94787 0.00033 0.00000 0.00335 0.00316 1.95103 A29 1.27881 0.00025 0.00000 0.00374 0.00369 1.28250 A30 1.19269 -0.00002 0.00000 -0.00203 -0.00202 1.19068 A31 1.88120 -0.00038 0.00000 -0.01514 -0.01521 1.86600 A32 1.98216 0.00001 0.00000 -0.00071 -0.00080 1.98136 A33 1.18937 0.00006 0.00000 0.00085 0.00077 1.19014 A34 1.87842 -0.00022 0.00000 -0.00978 -0.00988 1.86855 A35 1.96455 0.00024 0.00000 0.02516 0.02523 1.98978 A36 0.91869 -0.00006 0.00000 -0.00238 -0.00234 0.91635 A37 1.48129 -0.00010 0.00000 -0.00955 -0.00956 1.47173 A38 2.41320 0.00019 0.00000 0.02565 0.02551 2.43871 A39 1.48209 -0.00024 0.00000 -0.01237 -0.01243 1.46966 A40 2.43463 -0.00007 0.00000 -0.00387 -0.00412 2.43051 A41 2.24269 0.00014 0.00000 -0.00098 -0.00124 2.24145 D1 -0.02419 0.00005 0.00000 -0.00227 -0.00226 -0.02645 D2 3.13556 0.00005 0.00000 -0.00166 -0.00166 3.13390 D3 3.12133 0.00003 0.00000 -0.00137 -0.00137 3.11997 D4 -0.00211 0.00003 0.00000 -0.00077 -0.00077 -0.00287 D5 0.00150 -0.00001 0.00000 -0.00052 -0.00052 0.00098 D6 -3.13636 0.00000 0.00000 0.00051 0.00051 -3.13585 D7 3.13931 0.00000 0.00000 -0.00138 -0.00138 3.13793 D8 0.00145 0.00001 0.00000 -0.00035 -0.00035 0.00110 D9 0.02063 -0.00002 0.00000 0.00335 0.00334 0.02398 D10 2.96900 0.00018 0.00000 0.01088 0.01090 2.97989 D11 -3.13834 -0.00002 0.00000 0.00275 0.00275 -3.13560 D12 -0.18998 0.00018 0.00000 0.01029 0.01030 -0.17968 D13 0.00430 -0.00004 0.00000 -0.00169 -0.00169 0.00261 D14 2.96106 0.00011 0.00000 0.00041 0.00042 2.96148 D15 -2.94759 -0.00022 0.00000 -0.00880 -0.00884 -2.95643 D16 0.00917 -0.00007 0.00000 -0.00671 -0.00673 0.00244 D17 -0.08719 -0.00006 0.00000 -0.00961 -0.00960 -0.09679 D18 -2.15597 -0.00021 0.00000 -0.00787 -0.00786 -2.16383 D19 2.69028 0.00007 0.00000 -0.01707 -0.01709 2.67319 D20 2.85791 0.00015 0.00000 -0.00203 -0.00200 2.85592 D21 0.78913 -0.00001 0.00000 -0.00029 -0.00026 0.78888 D22 -0.64780 0.00027 0.00000 -0.00949 -0.00949 -0.65729 D23 -0.02655 0.00007 0.00000 -0.00099 -0.00098 -0.02753 D24 3.13287 0.00003 0.00000 -0.00089 -0.00088 3.13199 D25 -2.98057 -0.00007 0.00000 -0.00285 -0.00285 -2.98343 D26 0.17884 -0.00012 0.00000 -0.00275 -0.00276 0.17609 D27 -0.78897 -0.00003 0.00000 -0.00124 -0.00126 -0.79023 D28 -2.85423 -0.00037 0.00000 0.00024 0.00024 -2.85399 D29 0.62038 0.00005 0.00000 0.03217 0.03210 0.65248 D30 2.16118 0.00015 0.00000 0.00112 0.00112 2.16229 D31 0.09592 -0.00019 0.00000 0.00261 0.00262 0.09854 D32 -2.71266 0.00023 0.00000 0.03454 0.03447 -2.67818 D33 0.02428 -0.00005 0.00000 0.00212 0.00211 0.02639 D34 -3.12120 -0.00006 0.00000 0.00105 0.00105 -3.12015 D35 -3.13593 0.00000 0.00000 0.00204 0.00204 -3.13389 D36 0.00177 -0.00001 0.00000 0.00097 0.00098 0.00275 D37 -0.87404 -0.00014 0.00000 -0.00285 -0.00291 -0.87696 D38 -1.34237 0.00001 0.00000 -0.00139 -0.00128 -1.34366 D39 -2.68271 -0.00005 0.00000 0.00320 0.00323 -2.67948 D40 1.00769 0.00022 0.00000 0.02643 0.02639 1.03408 D41 -3.06107 -0.00018 0.00000 0.00196 0.00190 -3.05916 D42 2.75379 -0.00003 0.00000 0.00343 0.00353 2.75732 D43 1.41345 -0.00009 0.00000 0.00801 0.00805 1.42150 D44 -1.17933 0.00018 0.00000 0.03124 0.03121 -1.14813 D45 0.87552 0.00015 0.00000 0.00202 0.00206 0.87758 D46 1.34661 0.00000 0.00000 -0.00185 -0.00181 1.34480 D47 2.68782 -0.00014 0.00000 -0.01104 -0.01104 2.67677 D48 -1.02867 0.00011 0.00000 0.00592 0.00587 -1.02279 D49 3.05952 0.00017 0.00000 -0.00143 -0.00143 3.05809 D50 -2.75257 0.00002 0.00000 -0.00530 -0.00530 -2.75787 D51 -1.41137 -0.00012 0.00000 -0.01449 -0.01453 -1.42590 D52 1.15533 0.00012 0.00000 0.00247 0.00238 1.15771 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.029685 0.001800 NO RMS Displacement 0.008170 0.001200 NO Predicted change in Energy=-8.934462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105959 -0.087476 -0.026267 2 6 0 -1.044407 -0.707526 -0.595927 3 6 0 0.081868 0.049187 -1.127108 4 6 0 0.050818 1.502799 -1.001485 5 6 0 -1.103521 2.107919 -0.349346 6 6 0 -2.135924 1.354604 0.100532 7 1 0 1.378826 -1.641110 -1.386675 8 1 0 -2.958867 -0.648680 0.354088 9 1 0 -1.004147 -1.792444 -0.692034 10 6 0 1.237118 -0.576130 -1.532473 11 6 0 1.175003 2.237813 -1.291725 12 1 0 -1.108476 3.193679 -0.254549 13 1 0 -3.009430 1.805081 0.570819 14 16 0 2.538545 0.742366 -0.071636 15 1 0 1.272281 3.266395 -0.963431 16 1 0 1.864960 2.004906 -2.097152 17 1 0 1.912293 -0.179587 -2.285074 18 8 0 3.847178 0.815856 -0.633715 19 8 0 2.169462 0.607098 1.297352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354942 0.000000 3 C 2.452981 1.457142 0.000000 4 C 2.851616 2.499906 1.459361 0.000000 5 C 2.434958 2.826840 2.499688 1.457379 0.000000 6 C 1.447954 2.434921 2.851282 2.453211 1.354891 7 H 4.050706 2.714576 2.146294 3.434551 4.614468 8 H 1.089528 2.138024 3.453553 3.940132 3.396464 9 H 2.136388 1.089910 2.181816 3.473807 3.916649 10 C 3.699135 2.469765 1.374752 2.451775 3.752665 11 C 4.215812 3.752991 2.451964 1.374146 2.469134 12 H 3.437014 3.916637 3.473630 2.181960 1.089902 13 H 2.180492 3.396440 3.939828 3.453785 2.137967 14 S 4.718275 3.900592 2.762206 2.762547 3.899552 15 H 4.851725 4.614558 3.434283 2.145621 2.713596 16 H 4.943159 4.251514 2.818730 2.178005 3.446348 17 H 4.610536 3.445869 2.177999 2.818353 4.251454 18 O 6.051847 5.123449 3.874117 3.875499 5.124423 19 O 4.529198 3.954959 3.247664 3.252013 3.959356 6 7 8 9 10 6 C 0.000000 7 H 4.851757 0.000000 8 H 2.180521 4.778154 0.000000 9 H 3.437003 2.486762 2.494694 0.000000 10 C 4.215666 1.084214 4.601159 2.684962 0.000000 11 C 3.698740 3.885435 5.303718 4.620746 2.824906 12 H 2.136336 5.553698 4.307912 5.006366 4.620211 13 H 1.089547 5.913105 2.463833 4.307917 5.303505 14 S 4.717535 2.958924 5.686633 4.400093 2.359277 15 H 4.050040 4.926874 5.913229 5.554064 3.884590 16 H 4.610832 3.746269 6.026558 4.962458 2.715657 17 H 4.942966 1.796596 5.559984 3.693874 1.086056 18 O 6.052014 3.563200 7.031563 5.508356 3.091570 19 O 4.530728 3.589366 5.363440 4.448286 3.205808 11 12 13 14 15 11 C 0.000000 12 H 2.683969 0.000000 13 H 4.600631 2.494607 0.000000 14 S 2.363097 4.398085 5.685257 0.000000 15 H 1.084075 2.485116 4.777281 2.961324 0.000000 16 H 1.085817 3.694548 5.560366 2.480007 1.796649 17 H 2.715541 4.962559 6.026474 2.478204 3.745817 18 O 3.097654 5.509656 7.031539 1.426132 3.569866 19 O 3.217376 4.454624 5.365067 1.424307 3.603877 16 17 18 19 16 H 0.000000 17 H 2.193071 0.000000 18 O 2.735814 2.731606 0.000000 19 O 3.683646 3.676790 2.566580 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853123 -0.726692 0.441519 2 6 0 -1.800849 -1.413570 -0.065222 3 6 0 -0.654981 -0.726867 -0.647191 4 6 0 -0.656138 0.732487 -0.642810 5 6 0 -1.802089 1.413246 -0.053473 6 6 0 -2.853448 0.721247 0.448037 7 1 0 0.607722 -2.459130 -0.754067 8 1 0 -3.720459 -1.236742 0.859429 9 1 0 -1.782887 -2.503318 -0.070677 10 6 0 0.489666 -1.407264 -0.988931 11 6 0 0.485437 1.417632 -0.982898 12 1 0 -1.784727 2.503000 -0.049077 13 1 0 -3.720596 1.227062 0.871497 14 16 0 1.808126 0.001074 0.369169 15 1 0 0.602105 2.467721 -0.740159 16 1 0 1.176116 1.104509 -1.760017 17 1 0 1.178520 -1.088553 -1.765732 18 8 0 3.122056 0.000754 -0.185305 19 8 0 1.426361 -0.012386 1.741293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0079563 0.7017301 0.6550064 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 337.7829558350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001862 -0.000411 0.000401 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399463542334E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206835 0.000421029 0.000115641 2 6 0.000360618 0.000020176 -0.000280043 3 6 -0.000999359 0.000700962 0.000454568 4 6 -0.001480792 -0.001002276 0.000466410 5 6 0.000401428 0.000036129 -0.000343413 6 6 -0.000226037 -0.000440362 0.000070879 7 1 0.000002767 0.000029597 -0.000035163 8 1 0.000009182 0.000003444 0.000013655 9 1 0.000015241 0.000007506 0.000026765 10 6 0.001206900 -0.000004520 0.000244500 11 6 0.001636813 0.000157831 0.000533844 12 1 -0.000001359 -0.000009613 0.000006398 13 1 0.000013559 -0.000009020 0.000000956 14 16 -0.000589372 -0.000218593 -0.000905407 15 1 -0.000015096 0.000111260 -0.000128966 16 1 -0.000028417 -0.000026441 -0.000141767 17 1 -0.000027444 0.000001084 -0.000054048 18 8 -0.000076563 0.000070991 0.000172739 19 8 0.000004766 0.000150814 -0.000217548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636813 RMS 0.000458330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329162 RMS 0.000196041 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02938 0.00471 0.00516 0.00719 0.00773 Eigenvalues --- 0.00826 0.01028 0.01280 0.01529 0.01704 Eigenvalues --- 0.01882 0.01957 0.02032 0.02220 0.02286 Eigenvalues --- 0.02529 0.02863 0.02988 0.03103 0.03369 Eigenvalues --- 0.03446 0.04102 0.06327 0.07850 0.09822 Eigenvalues --- 0.10373 0.10903 0.11034 0.11060 0.11278 Eigenvalues --- 0.14711 0.14790 0.16027 0.22907 0.23554 Eigenvalues --- 0.25850 0.26176 0.27025 0.27128 0.27481 Eigenvalues --- 0.27964 0.29971 0.37216 0.38372 0.41945 Eigenvalues --- 0.50151 0.52830 0.58800 0.62905 0.64987 Eigenvalues --- 0.71124 Eigenvectors required to have negative eigenvalues: R16 R14 D29 D22 D32 1 -0.56067 -0.44202 0.33908 -0.29315 0.28905 D19 R19 A29 D44 R9 1 -0.25109 -0.10372 0.10294 0.08224 0.07924 RFO step: Lambda0=3.825137118D-05 Lambda=-2.03385782D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00455219 RMS(Int)= 0.00002585 Iteration 2 RMS(Cart)= 0.00002258 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56047 0.00024 0.00000 -0.00014 -0.00014 2.56033 R2 2.73624 -0.00035 0.00000 0.00014 0.00014 2.73638 R3 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R4 2.75360 -0.00024 0.00000 0.00035 0.00035 2.75395 R5 2.05963 -0.00001 0.00000 -0.00003 -0.00003 2.05960 R6 2.75779 -0.00056 0.00000 0.00116 0.00116 2.75895 R7 2.59791 0.00094 0.00000 -0.00093 -0.00093 2.59697 R8 2.75405 -0.00029 0.00000 0.00013 0.00013 2.75417 R9 2.59676 0.00133 0.00000 -0.00033 -0.00034 2.59642 R10 2.56037 0.00025 0.00000 -0.00010 -0.00010 2.56028 R11 2.05962 -0.00001 0.00000 -0.00001 -0.00001 2.05961 R12 2.05895 -0.00001 0.00000 -0.00002 -0.00002 2.05893 R13 2.04887 -0.00003 0.00000 -0.00036 -0.00036 2.04851 R14 4.45839 -0.00044 0.00000 0.01530 0.01530 4.47369 R15 2.05235 0.00005 0.00000 -0.00021 -0.00020 2.05215 R16 4.46561 -0.00046 0.00000 0.01467 0.01467 4.48028 R17 2.04861 0.00007 0.00000 -0.00019 -0.00019 2.04842 R18 2.05190 0.00012 0.00000 -0.00005 -0.00005 2.05185 R19 4.68653 -0.00016 0.00000 -0.00034 -0.00034 4.68620 R20 4.68313 -0.00018 0.00000 0.00195 0.00195 4.68508 R21 2.69500 -0.00013 0.00000 -0.00097 -0.00097 2.69403 R22 2.69155 -0.00022 0.00000 -0.00087 -0.00087 2.69068 A1 2.10458 -0.00006 0.00000 0.00015 0.00015 2.10473 A2 2.12278 0.00003 0.00000 0.00001 0.00001 2.12279 A3 2.05582 0.00003 0.00000 -0.00016 -0.00016 2.05566 A4 2.11903 0.00000 0.00000 0.00010 0.00010 2.11913 A5 2.11945 0.00000 0.00000 0.00002 0.00002 2.11947 A6 2.04456 0.00000 0.00000 -0.00011 -0.00011 2.04445 A7 2.05946 0.00004 0.00000 -0.00033 -0.00033 2.05913 A8 2.11858 -0.00001 0.00000 -0.00018 -0.00017 2.11841 A9 2.09016 -0.00003 0.00000 0.00110 0.00109 2.09125 A10 2.05889 0.00012 0.00000 -0.00002 -0.00002 2.05887 A11 2.09116 -0.00019 0.00000 0.00067 0.00065 2.09181 A12 2.11812 0.00007 0.00000 0.00003 0.00004 2.11816 A13 2.11913 -0.00001 0.00000 0.00006 0.00005 2.11918 A14 2.04446 0.00001 0.00000 -0.00008 -0.00007 2.04439 A15 2.11945 0.00000 0.00000 0.00003 0.00003 2.11949 A16 2.10470 -0.00009 0.00000 0.00008 0.00008 2.10478 A17 2.05575 0.00004 0.00000 -0.00012 -0.00012 2.05563 A18 2.12273 0.00005 0.00000 0.00004 0.00004 2.12277 A19 2.11410 -0.00008 0.00000 0.00122 0.00122 2.11532 A20 1.59757 0.00003 0.00000 -0.00291 -0.00291 1.59466 A21 2.16599 -0.00002 0.00000 0.00062 0.00060 2.16659 A22 1.97532 0.00004 0.00000 0.00245 0.00244 1.97776 A23 1.95043 0.00005 0.00000 0.00046 0.00046 1.95088 A24 1.59531 0.00001 0.00000 -0.00215 -0.00215 1.59316 A25 2.11409 -0.00004 0.00000 0.00127 0.00127 2.11535 A26 2.16733 -0.00011 0.00000 -0.00001 -0.00002 2.16731 A27 1.97393 0.00012 0.00000 0.00534 0.00533 1.97926 A28 1.95103 0.00007 0.00000 0.00002 0.00002 1.95104 A29 1.28250 0.00017 0.00000 -0.00375 -0.00376 1.27874 A30 1.19068 0.00007 0.00000 -0.00398 -0.00397 1.18670 A31 1.86600 0.00005 0.00000 0.00309 0.00307 1.86907 A32 1.98136 0.00001 0.00000 0.00295 0.00293 1.98429 A33 1.19014 0.00010 0.00000 -0.00392 -0.00392 1.18622 A34 1.86855 -0.00003 0.00000 0.00109 0.00108 1.86963 A35 1.98978 -0.00009 0.00000 -0.01014 -0.01013 1.97965 A36 0.91635 0.00000 0.00000 -0.00396 -0.00394 0.91240 A37 1.47173 -0.00002 0.00000 0.00215 0.00215 1.47388 A38 2.43871 -0.00004 0.00000 -0.01057 -0.01058 2.42814 A39 1.46966 0.00004 0.00000 0.00376 0.00374 1.47340 A40 2.43051 0.00005 0.00000 0.00288 0.00279 2.43331 A41 2.24145 -0.00002 0.00000 0.00355 0.00348 2.24493 D1 -0.02645 0.00000 0.00000 0.00058 0.00058 -0.02587 D2 3.13390 -0.00001 0.00000 -0.00020 -0.00020 3.13370 D3 3.11997 0.00001 0.00000 0.00079 0.00079 3.12075 D4 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00287 D5 0.00098 -0.00001 0.00000 -0.00086 -0.00086 0.00012 D6 -3.13585 0.00001 0.00000 -0.00075 -0.00075 -3.13660 D7 3.13793 -0.00002 0.00000 -0.00106 -0.00106 3.13688 D8 0.00110 0.00000 0.00000 -0.00094 -0.00094 0.00016 D9 0.02398 0.00002 0.00000 0.00110 0.00110 0.02508 D10 2.97989 0.00000 0.00000 0.00485 0.00485 2.98474 D11 -3.13560 0.00003 0.00000 0.00185 0.00185 -3.13375 D12 -0.17968 0.00001 0.00000 0.00560 0.00560 -0.17409 D13 0.00261 -0.00003 0.00000 -0.00246 -0.00246 0.00015 D14 2.96148 -0.00003 0.00000 0.00161 0.00161 2.96309 D15 -2.95643 -0.00001 0.00000 -0.00601 -0.00602 -2.96244 D16 0.00244 -0.00001 0.00000 -0.00194 -0.00194 0.00050 D17 -0.09679 0.00000 0.00000 0.00286 0.00286 -0.09393 D18 -2.16383 -0.00004 0.00000 0.00148 0.00148 -2.16234 D19 2.67319 -0.00019 0.00000 0.01082 0.01082 2.68401 D20 2.85592 -0.00002 0.00000 0.00652 0.00653 2.86245 D21 0.78888 -0.00006 0.00000 0.00514 0.00515 0.79403 D22 -0.65729 -0.00021 0.00000 0.01448 0.01449 -0.64280 D23 -0.02753 0.00001 0.00000 0.00228 0.00228 -0.02525 D24 3.13199 -0.00001 0.00000 0.00145 0.00145 3.13344 D25 -2.98343 0.00005 0.00000 -0.00193 -0.00193 -2.98535 D26 0.17609 0.00003 0.00000 -0.00275 -0.00275 0.17334 D27 -0.79023 0.00007 0.00000 -0.00287 -0.00288 -0.79312 D28 -2.85399 -0.00006 0.00000 -0.00833 -0.00834 -2.86232 D29 0.65248 0.00022 0.00000 -0.01278 -0.01278 0.63970 D30 2.16229 0.00007 0.00000 0.00133 0.00133 2.16362 D31 0.09854 -0.00007 0.00000 -0.00412 -0.00413 0.09441 D32 -2.67818 0.00022 0.00000 -0.00857 -0.00857 -2.68675 D33 0.02639 0.00001 0.00000 -0.00062 -0.00062 0.02577 D34 -3.12015 -0.00001 0.00000 -0.00074 -0.00074 -3.12089 D35 -3.13389 0.00002 0.00000 0.00024 0.00024 -3.13366 D36 0.00275 0.00001 0.00000 0.00012 0.00012 0.00287 D37 -0.87696 -0.00009 0.00000 -0.00279 -0.00279 -0.87974 D38 -1.34366 -0.00011 0.00000 -0.00296 -0.00296 -1.34661 D39 -2.67948 -0.00009 0.00000 -0.00232 -0.00231 -2.68179 D40 1.03408 -0.00013 0.00000 -0.01577 -0.01580 1.01829 D41 -3.05916 -0.00003 0.00000 -0.00341 -0.00341 -3.06257 D42 2.75732 -0.00004 0.00000 -0.00358 -0.00358 2.75374 D43 1.42150 -0.00003 0.00000 -0.00295 -0.00293 1.41857 D44 -1.14813 -0.00007 0.00000 -0.01640 -0.01642 -1.16454 D45 0.87758 0.00006 0.00000 0.00220 0.00220 0.87979 D46 1.34480 0.00006 0.00000 0.00214 0.00215 1.34695 D47 2.67677 0.00016 0.00000 0.00433 0.00432 2.68110 D48 -1.02279 -0.00003 0.00000 -0.00132 -0.00134 -1.02414 D49 3.05809 0.00005 0.00000 0.00423 0.00424 3.06233 D50 -2.75787 0.00005 0.00000 0.00418 0.00419 -2.75369 D51 -1.42590 0.00015 0.00000 0.00636 0.00636 -1.41954 D52 1.15771 -0.00003 0.00000 0.00071 0.00069 1.15841 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.025170 0.001800 NO RMS Displacement 0.004551 0.001200 NO Predicted change in Energy= 8.970161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105009 -0.087877 -0.024568 2 6 0 -1.043995 -0.707964 -0.595012 3 6 0 0.082045 0.048652 -1.127330 4 6 0 0.051453 1.502776 -1.000391 5 6 0 -1.103394 2.107793 -0.348905 6 6 0 -2.135375 1.354329 0.101536 7 1 0 1.374356 -1.643292 -1.399994 8 1 0 -2.957284 -0.649066 0.357222 9 1 0 -1.003477 -1.792922 -0.690388 10 6 0 1.234251 -0.577335 -1.538608 11 6 0 1.174224 2.238610 -1.293166 12 1 0 -1.108596 3.193575 -0.254421 13 1 0 -3.008899 1.804649 0.571918 14 16 0 2.541620 0.738709 -0.067803 15 1 0 1.269846 3.269282 -0.971336 16 1 0 1.868054 2.000364 -2.093656 17 1 0 1.913024 -0.175455 -2.284962 18 8 0 3.851558 0.814058 -0.625274 19 8 0 2.163218 0.615865 1.299333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354868 0.000000 3 C 2.453147 1.457325 0.000000 4 C 2.851795 2.500342 1.459974 0.000000 5 C 2.435035 2.827116 2.500254 1.457446 0.000000 6 C 1.448028 2.435025 2.851641 2.453262 1.354839 7 H 4.051801 2.715005 2.146413 3.436204 4.616781 8 H 1.089528 2.137965 3.453727 3.940309 3.396440 9 H 2.136321 1.089895 2.181896 3.474277 3.916908 10 C 3.698992 2.469380 1.374259 2.452662 3.753650 11 C 4.216071 3.753694 2.452809 1.373967 2.469066 12 H 3.437092 3.916910 3.474210 2.181969 1.089898 13 H 2.180474 3.396439 3.940165 3.453843 2.137934 14 S 4.719775 3.902236 2.765553 2.766668 3.903784 15 H 4.853507 4.616705 3.436228 2.146129 2.714543 16 H 4.942378 4.249824 2.816521 2.177811 3.447491 17 H 4.611034 3.447239 2.177801 2.816385 4.249742 18 O 6.054340 5.126784 3.879064 3.880186 5.128516 19 O 4.523906 3.953135 3.246799 3.245750 3.951366 6 7 8 9 10 6 C 0.000000 7 H 4.853714 0.000000 8 H 2.180483 4.779059 0.000000 9 H 3.437081 2.485965 2.494645 0.000000 10 C 4.216133 1.084024 4.600900 2.684130 0.000000 11 C 3.698729 3.888525 5.303944 4.621577 2.827259 12 H 2.136306 5.556318 4.307859 5.006622 4.621453 13 H 1.089537 5.915205 2.463631 4.307859 5.304006 14 S 4.720375 2.968361 5.687224 4.400508 2.367373 15 H 4.051373 4.932347 5.914994 5.556332 3.888383 16 H 4.611255 3.741809 6.025792 4.960228 2.711884 17 H 4.942180 1.796629 5.561056 3.696599 1.085949 18 O 6.055040 3.574254 7.033233 5.511075 3.101686 19 O 4.523046 3.607278 5.357907 4.448505 3.215682 11 12 13 14 15 11 C 0.000000 12 H 2.683695 0.000000 13 H 4.600585 2.494615 0.000000 14 S 2.370863 4.402870 5.688033 0.000000 15 H 1.083975 2.485294 4.778539 2.972806 0.000000 16 H 1.085792 3.696888 5.561317 2.479828 1.796554 17 H 2.712414 4.960206 6.025603 2.479238 3.742392 18 O 3.105406 5.513870 7.034231 1.425620 3.579541 19 O 3.214415 4.445616 5.356597 1.423846 3.604812 16 17 18 19 16 H 0.000000 17 H 2.184675 0.000000 18 O 2.738203 2.737082 0.000000 19 O 3.676457 3.679124 2.567856 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852247 -0.724765 0.447052 2 6 0 -1.800871 -1.414050 -0.058082 3 6 0 -0.655591 -0.730204 -0.645010 4 6 0 -0.656225 0.729769 -0.645903 5 6 0 -1.802261 1.413066 -0.059511 6 6 0 -2.852901 0.723262 0.446371 7 1 0 0.602376 -2.465678 -0.757896 8 1 0 -3.718703 -1.232770 0.869254 9 1 0 -1.782706 -2.503793 -0.057928 10 6 0 0.485783 -1.413301 -0.990312 11 6 0 0.483774 1.413956 -0.992425 12 1 0 -1.785096 2.502828 -0.060328 13 1 0 -3.719769 1.230861 0.868242 14 16 0 1.811024 -0.000636 0.370779 15 1 0 0.599077 2.466668 -0.761110 16 1 0 1.177651 1.092357 -1.763173 17 1 0 1.177804 -1.092318 -1.763204 18 8 0 3.125900 -0.001273 -0.180120 19 8 0 1.421127 0.004476 1.740193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046451 0.7011275 0.6546488 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 337.7049895323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002476 0.000039 0.000057 Ang= 0.28 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) = 0.400193595999E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010023 -0.000036694 -0.000008234 2 6 -0.000031951 -0.000021509 0.000027051 3 6 0.000139501 -0.000096737 -0.000046170 4 6 -0.000011076 0.000047296 0.000007533 5 6 -0.000030426 0.000015527 0.000016357 6 6 0.000002999 0.000031069 0.000004654 7 1 0.000004304 0.000010605 0.000016075 8 1 -0.000001665 -0.000001490 -0.000000631 9 1 0.000001255 -0.000002635 0.000005262 10 6 -0.000249753 -0.000033030 -0.000146670 11 6 -0.000051957 0.000017396 -0.000105703 12 1 0.000000036 0.000001899 0.000003149 13 1 -0.000002520 0.000001443 -0.000000826 14 16 0.000115583 0.000151195 0.000161046 15 1 0.000015009 0.000002315 0.000002587 16 1 0.000019548 0.000000506 -0.000002781 17 1 0.000029273 0.000006935 0.000044988 18 8 0.000039927 -0.000020342 -0.000022907 19 8 0.000001890 -0.000073752 0.000045221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249753 RMS 0.000061397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148650 RMS 0.000026826 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03260 0.00472 0.00515 0.00718 0.00738 Eigenvalues --- 0.00806 0.01028 0.01305 0.01539 0.01692 Eigenvalues --- 0.01906 0.02019 0.02021 0.02222 0.02285 Eigenvalues --- 0.02527 0.02863 0.03000 0.03120 0.03364 Eigenvalues --- 0.03441 0.04097 0.06329 0.07856 0.09834 Eigenvalues --- 0.10374 0.10903 0.11034 0.11061 0.11281 Eigenvalues --- 0.14711 0.14791 0.16031 0.22912 0.23558 Eigenvalues --- 0.25853 0.26177 0.27030 0.27129 0.27482 Eigenvalues --- 0.27964 0.29985 0.37294 0.38370 0.41948 Eigenvalues --- 0.50151 0.52826 0.58772 0.62996 0.64988 Eigenvalues --- 0.71125 Eigenvectors required to have negative eigenvalues: R16 R14 D29 D22 D32 1 -0.53399 -0.47235 0.32577 -0.30900 0.27120 D19 A29 R19 D44 D28 1 -0.26075 0.10750 -0.09906 0.09292 0.08264 RFO step: Lambda0=9.123344875D-07 Lambda=-1.36901945D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103639 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56033 -0.00001 0.00000 0.00009 0.00009 2.56042 R2 2.73638 0.00004 0.00000 -0.00008 -0.00008 2.73629 R3 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R4 2.75395 0.00004 0.00000 -0.00007 -0.00007 2.75387 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75895 0.00006 0.00000 -0.00023 -0.00023 2.75872 R7 2.59697 -0.00012 0.00000 0.00012 0.00012 2.59709 R8 2.75417 0.00003 0.00000 -0.00027 -0.00027 2.75391 R9 2.59642 0.00003 0.00000 0.00056 0.00056 2.59698 R10 2.56028 0.00000 0.00000 0.00014 0.00014 2.56041 R11 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05959 R12 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04851 -0.00001 0.00000 -0.00004 -0.00004 2.04847 R14 4.47369 0.00015 0.00000 0.00076 0.00076 4.47445 R15 2.05215 0.00000 0.00000 -0.00007 -0.00007 2.05208 R16 4.48028 0.00007 0.00000 -0.00502 -0.00503 4.47526 R17 2.04842 0.00000 0.00000 0.00003 0.00003 2.04845 R18 2.05185 -0.00001 0.00000 0.00017 0.00017 2.05202 R19 4.68620 0.00002 0.00000 -0.00119 -0.00119 4.68500 R20 4.68508 0.00001 0.00000 0.00006 0.00006 4.68514 R21 2.69403 0.00004 0.00000 0.00018 0.00018 2.69421 R22 2.69068 0.00005 0.00000 0.00018 0.00018 2.69086 A1 2.10473 0.00001 0.00000 0.00004 0.00004 2.10477 A2 2.12279 -0.00001 0.00000 -0.00006 -0.00006 2.12273 A3 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A4 2.11913 0.00000 0.00000 -0.00011 -0.00011 2.11902 A5 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A6 2.04445 0.00000 0.00000 0.00009 0.00009 2.04454 A7 2.05913 0.00000 0.00000 -0.00001 -0.00001 2.05912 A8 2.11841 0.00000 0.00000 0.00017 0.00017 2.11858 A9 2.09125 0.00001 0.00000 -0.00018 -0.00018 2.09106 A10 2.05887 0.00000 0.00000 0.00022 0.00022 2.05909 A11 2.09181 -0.00002 0.00000 -0.00068 -0.00068 2.09113 A12 2.11816 0.00002 0.00000 0.00040 0.00040 2.11856 A13 2.11918 -0.00001 0.00000 -0.00015 -0.00015 2.11903 A14 2.04439 0.00000 0.00000 0.00014 0.00014 2.04453 A15 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 A16 2.10478 0.00001 0.00000 0.00000 0.00000 2.10478 A17 2.05563 0.00000 0.00000 0.00004 0.00004 2.05567 A18 2.12277 0.00000 0.00000 -0.00004 -0.00004 2.12272 A19 2.11532 -0.00001 0.00000 -0.00007 -0.00007 2.11525 A20 1.59466 0.00004 0.00000 -0.00015 -0.00015 1.59451 A21 2.16659 0.00004 0.00000 0.00020 0.00020 2.16679 A22 1.97776 -0.00002 0.00000 0.00006 0.00006 1.97782 A23 1.95088 -0.00001 0.00000 0.00003 0.00003 1.95091 A24 1.59316 0.00003 0.00000 0.00124 0.00124 1.59440 A25 2.11535 0.00000 0.00000 -0.00005 -0.00005 2.11531 A26 2.16731 0.00002 0.00000 -0.00038 -0.00038 2.16694 A27 1.97926 -0.00003 0.00000 -0.00133 -0.00133 1.97794 A28 1.95104 -0.00002 0.00000 -0.00018 -0.00018 1.95087 A29 1.27874 -0.00004 0.00000 0.00020 0.00020 1.27894 A30 1.18670 -0.00002 0.00000 -0.00012 -0.00012 1.18659 A31 1.86907 0.00000 0.00000 0.00055 0.00055 1.86962 A32 1.98429 -0.00002 0.00000 -0.00248 -0.00248 1.98181 A33 1.18622 -0.00002 0.00000 0.00027 0.00027 1.18649 A34 1.86963 0.00001 0.00000 0.00010 0.00010 1.86973 A35 1.97965 0.00004 0.00000 0.00288 0.00288 1.98253 A36 0.91240 -0.00001 0.00000 -0.00009 -0.00009 0.91231 A37 1.47388 0.00000 0.00000 0.00011 0.00011 1.47399 A38 2.42814 0.00004 0.00000 0.00326 0.00326 2.43139 A39 1.47340 0.00000 0.00000 0.00053 0.00053 1.47393 A40 2.43331 -0.00003 0.00000 -0.00263 -0.00263 2.43067 A41 2.24493 -0.00001 0.00000 -0.00073 -0.00074 2.24419 D1 -0.02587 0.00000 0.00000 -0.00020 -0.00020 -0.02606 D2 3.13370 0.00000 0.00000 -0.00034 -0.00034 3.13336 D3 3.12075 0.00000 0.00000 -0.00007 -0.00007 3.12068 D4 -0.00287 0.00000 0.00000 -0.00022 -0.00022 -0.00309 D5 0.00012 0.00000 0.00000 -0.00021 -0.00021 -0.00009 D6 -3.13660 0.00000 0.00000 -0.00016 -0.00016 -3.13676 D7 3.13688 0.00000 0.00000 -0.00033 -0.00033 3.13655 D8 0.00016 0.00000 0.00000 -0.00028 -0.00028 -0.00012 D9 0.02508 0.00000 0.00000 0.00047 0.00047 0.02555 D10 2.98474 0.00001 0.00000 0.00036 0.00036 2.98510 D11 -3.13375 0.00000 0.00000 0.00062 0.00062 -3.13313 D12 -0.17409 0.00001 0.00000 0.00050 0.00050 -0.17358 D13 0.00015 0.00000 0.00000 -0.00036 -0.00036 -0.00021 D14 2.96309 0.00000 0.00000 -0.00070 -0.00070 2.96239 D15 -2.96244 -0.00001 0.00000 -0.00029 -0.00029 -2.96273 D16 0.00050 0.00000 0.00000 -0.00063 -0.00063 -0.00013 D17 -0.09393 -0.00001 0.00000 -0.00057 -0.00057 -0.09450 D18 -2.16234 -0.00001 0.00000 -0.00051 -0.00051 -2.16285 D19 2.68401 0.00005 0.00000 -0.00002 -0.00002 2.68400 D20 2.86245 -0.00001 0.00000 -0.00067 -0.00067 2.86178 D21 0.79403 0.00000 0.00000 -0.00061 -0.00061 0.79342 D22 -0.64280 0.00005 0.00000 -0.00011 -0.00011 -0.64291 D23 -0.02525 0.00000 0.00000 -0.00002 -0.00002 -0.02527 D24 3.13344 0.00000 0.00000 0.00004 0.00004 3.13348 D25 -2.98535 0.00000 0.00000 0.00044 0.00044 -2.98491 D26 0.17334 0.00000 0.00000 0.00051 0.00051 0.17384 D27 -0.79312 -0.00002 0.00000 0.00004 0.00004 -0.79307 D28 -2.86232 0.00000 0.00000 0.00081 0.00081 -2.86151 D29 0.63970 -0.00003 0.00000 0.00296 0.00296 0.64265 D30 2.16362 -0.00001 0.00000 -0.00034 -0.00034 2.16328 D31 0.09441 0.00000 0.00000 0.00043 0.00043 0.09484 D32 -2.68675 -0.00002 0.00000 0.00258 0.00258 -2.68418 D33 0.02577 0.00000 0.00000 0.00031 0.00031 0.02608 D34 -3.12089 0.00000 0.00000 0.00026 0.00026 -3.12062 D35 -3.13366 0.00000 0.00000 0.00024 0.00024 -3.13341 D36 0.00287 0.00000 0.00000 0.00019 0.00019 0.00307 D37 -0.87974 -0.00001 0.00000 -0.00004 -0.00004 -0.87979 D38 -1.34661 -0.00001 0.00000 -0.00026 -0.00026 -1.34687 D39 -2.68179 -0.00001 0.00000 -0.00007 -0.00007 -2.68186 D40 1.01829 0.00003 0.00000 0.00363 0.00362 1.02191 D41 -3.06257 -0.00001 0.00000 0.00010 0.00010 -3.06247 D42 2.75374 -0.00001 0.00000 -0.00011 -0.00011 2.75363 D43 1.41857 -0.00001 0.00000 0.00007 0.00007 1.41864 D44 -1.16454 0.00003 0.00000 0.00377 0.00377 -1.16077 D45 0.87979 -0.00002 0.00000 -0.00004 -0.00004 0.87974 D46 1.34695 -0.00001 0.00000 -0.00011 -0.00011 1.34684 D47 2.68110 -0.00003 0.00000 0.00057 0.00057 2.68166 D48 -1.02414 0.00003 0.00000 0.00311 0.00311 -1.02103 D49 3.06233 -0.00001 0.00000 0.00014 0.00014 3.06247 D50 -2.75369 0.00000 0.00000 0.00007 0.00007 -2.75362 D51 -1.41954 -0.00002 0.00000 0.00075 0.00075 -1.41879 D52 1.15841 0.00004 0.00000 0.00329 0.00329 1.16170 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006845 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-2.283267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105274 -0.087716 -0.024582 2 6 0 -1.044096 -0.707974 -0.594656 3 6 0 0.081828 0.048637 -1.127120 4 6 0 0.051215 1.502642 -1.000215 5 6 0 -1.103543 2.107899 -0.349107 6 6 0 -2.135740 1.354478 0.101129 7 1 0 1.374696 -1.642952 -1.399339 8 1 0 -2.957543 -0.648879 0.357279 9 1 0 -1.003382 -1.792972 -0.689439 10 6 0 1.234192 -0.577138 -1.538490 11 6 0 1.174877 2.237813 -1.292620 12 1 0 -1.108707 3.193681 -0.254712 13 1 0 -3.009433 1.804927 0.571067 14 16 0 2.541466 0.740479 -0.068360 15 1 0 1.271302 3.268268 -0.970283 16 1 0 1.867372 2.000088 -2.094539 17 1 0 1.912909 -0.175332 -2.284883 18 8 0 3.851588 0.816558 -0.625543 19 8 0 2.163895 0.612242 1.298610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354918 0.000000 3 C 2.453080 1.457287 0.000000 4 C 2.851586 2.500201 1.459853 0.000000 5 C 2.435059 2.827184 2.500193 1.457306 0.000000 6 C 1.447983 2.435058 2.851565 2.453096 1.354912 7 H 4.052025 2.715190 2.146412 3.435937 4.616658 8 H 1.089534 2.137978 3.453657 3.940109 3.396487 9 H 2.136375 1.089891 2.181919 3.474166 3.916970 10 C 3.699120 2.469522 1.374323 2.452480 3.753539 11 C 4.216088 3.753486 2.452476 1.374262 2.469472 12 H 3.437103 3.916969 3.474157 2.181927 1.089890 13 H 2.180459 3.396488 3.940088 3.453674 2.137974 14 S 4.720171 3.902725 2.765762 2.765971 3.903171 15 H 4.853684 4.616564 3.435909 2.146379 2.715180 16 H 4.942223 4.249694 2.816421 2.177941 3.447389 17 H 4.611120 3.447384 2.177942 2.816358 4.249629 18 O 6.055004 5.127658 3.879738 3.879939 5.128089 19 O 4.524001 3.952042 3.246047 3.246664 3.953241 6 7 8 9 10 6 C 0.000000 7 H 4.853776 0.000000 8 H 2.180461 4.779349 0.000000 9 H 3.437102 2.486305 2.494657 0.000000 10 C 4.216151 1.084004 4.601057 2.684376 0.000000 11 C 3.699054 3.887371 5.303966 4.621241 2.826291 12 H 2.136372 5.556121 4.307899 5.006674 4.621292 13 H 1.089535 5.915315 2.463649 4.307899 5.304038 14 S 4.720379 2.968771 5.687757 4.401143 2.367776 15 H 4.051968 4.931011 5.915200 5.556007 3.887336 16 H 4.611147 3.741360 6.025632 4.960125 2.711494 17 H 4.942158 1.796600 5.561166 3.696884 1.085913 18 O 6.055204 3.575324 7.034039 5.512210 3.102679 19 O 4.524570 3.603840 5.357766 4.446238 3.213737 11 12 13 14 15 11 C 0.000000 12 H 2.684342 0.000000 13 H 4.600997 2.494656 0.000000 14 S 2.368203 4.401896 5.688093 0.000000 15 H 1.083991 2.486372 4.779311 2.969259 0.000000 16 H 1.085880 3.696847 5.561185 2.479197 1.796534 17 H 2.711558 4.960041 6.025556 2.479268 3.741419 18 O 3.103182 5.512962 7.034370 1.425714 3.575976 19 O 3.214827 4.448209 5.358651 1.423942 3.605422 16 17 18 19 16 H 0.000000 17 H 2.184206 0.000000 18 O 2.737846 2.737833 0.000000 19 O 3.677975 3.677593 2.567570 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852743 -0.724552 0.445999 2 6 0 -1.801355 -1.413633 -0.059524 3 6 0 -0.655947 -0.729383 -0.645634 4 6 0 -0.656199 0.730470 -0.644711 5 6 0 -1.802002 1.413550 -0.057959 6 6 0 -2.853093 0.723431 0.446750 7 1 0 0.602109 -2.464681 -0.760175 8 1 0 -3.719371 -1.232816 0.867551 9 1 0 -1.783300 -2.503374 -0.060146 10 6 0 0.485432 -1.412161 -0.991802 11 6 0 0.484895 1.414129 -0.989835 12 1 0 -1.784496 2.503299 -0.057490 13 1 0 -3.720021 1.230833 0.868728 14 16 0 1.810885 -0.000069 0.370377 15 1 0 0.601263 2.466328 -0.756654 16 1 0 1.177439 1.093732 -1.762405 17 1 0 1.177554 -1.090474 -1.764260 18 8 0 3.126008 0.000371 -0.180178 19 8 0 1.421583 -0.001977 1.740068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054708 0.7010968 0.6546036 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 337.7118072619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000743 0.000003 0.000075 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176069093E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003885 -0.000002220 0.000000814 2 6 -0.000001926 0.000000031 0.000005348 3 6 0.000033641 -0.000004082 -0.000015576 4 6 -0.000013768 -0.000011075 -0.000001186 5 6 0.000002439 -0.000001771 0.000003075 6 6 -0.000001121 0.000002240 0.000001008 7 1 -0.000001656 0.000003455 0.000004802 8 1 -0.000000850 -0.000000044 -0.000000903 9 1 -0.000001411 0.000000221 -0.000003099 10 6 -0.000018366 0.000010793 -0.000005749 11 6 0.000023743 0.000007604 0.000002840 12 1 -0.000000502 0.000000125 -0.000000517 13 1 0.000000446 -0.000000271 0.000000230 14 16 -0.000011008 -0.000019957 0.000016006 15 1 -0.000008285 0.000005491 0.000001619 16 1 -0.000002276 0.000001367 -0.000008845 17 1 -0.000005348 -0.000007190 0.000004246 18 8 -0.000004511 0.000005562 -0.000003182 19 8 0.000006875 0.000009721 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033641 RMS 0.000008601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027968 RMS 0.000004141 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03160 0.00458 0.00519 0.00651 0.00783 Eigenvalues --- 0.00822 0.01028 0.01369 0.01542 0.01691 Eigenvalues --- 0.01907 0.02011 0.02032 0.02224 0.02286 Eigenvalues --- 0.02527 0.02863 0.03003 0.03126 0.03358 Eigenvalues --- 0.03438 0.04094 0.06334 0.07853 0.09854 Eigenvalues --- 0.10375 0.10903 0.11034 0.11061 0.11281 Eigenvalues --- 0.14711 0.14792 0.16031 0.22911 0.23558 Eigenvalues --- 0.25854 0.26177 0.27032 0.27129 0.27482 Eigenvalues --- 0.27964 0.29993 0.37335 0.38367 0.41949 Eigenvalues --- 0.50151 0.52834 0.58753 0.63026 0.64988 Eigenvalues --- 0.71126 Eigenvectors required to have negative eigenvalues: R16 R14 D29 D22 D32 1 -0.52991 -0.47282 0.32490 -0.31071 0.26826 D19 A29 D44 R19 D20 1 -0.25987 0.10751 0.10360 -0.09492 -0.08463 RFO step: Lambda0=5.495860711D-12 Lambda=-5.50960798D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038428 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75387 0.00000 0.00000 0.00004 0.00004 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75872 0.00000 0.00000 -0.00001 -0.00001 2.75871 R7 2.59709 -0.00003 0.00000 -0.00007 -0.00007 2.59702 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59698 0.00001 0.00000 0.00005 0.00005 2.59702 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47445 0.00000 0.00000 0.00063 0.00063 4.47508 R15 2.05208 -0.00001 0.00000 -0.00005 -0.00005 2.05203 R16 4.47526 -0.00001 0.00000 -0.00055 -0.00055 4.47471 R17 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R18 2.05202 0.00000 0.00000 0.00003 0.00003 2.05204 R19 4.68500 0.00001 0.00000 0.00035 0.00035 4.68536 R20 4.68514 0.00000 0.00000 0.00019 0.00019 4.68533 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69420 R22 2.69086 0.00000 0.00000 -0.00002 -0.00002 2.69084 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00001 0.00001 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A5 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A6 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A7 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A8 2.11858 -0.00001 0.00000 -0.00006 -0.00006 2.11852 A9 2.09106 0.00001 0.00000 0.00007 0.00007 2.09114 A10 2.05909 0.00000 0.00000 0.00001 0.00001 2.05909 A11 2.09113 0.00000 0.00000 0.00002 0.00002 2.09115 A12 2.11856 0.00000 0.00000 -0.00004 -0.00004 2.11852 A13 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A17 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A19 2.11525 0.00000 0.00000 -0.00003 -0.00003 2.11522 A20 1.59451 -0.00001 0.00000 -0.00019 -0.00019 1.59432 A21 2.16679 0.00000 0.00000 0.00010 0.00010 2.16689 A22 1.97782 0.00000 0.00000 0.00016 0.00016 1.97798 A23 1.95091 0.00000 0.00000 0.00001 0.00001 1.95093 A24 1.59440 -0.00001 0.00000 -0.00003 -0.00003 1.59437 A25 2.11531 0.00000 0.00000 -0.00008 -0.00008 2.11523 A26 2.16694 -0.00001 0.00000 -0.00005 -0.00005 2.16689 A27 1.97794 0.00000 0.00000 -0.00014 -0.00014 1.97779 A28 1.95087 0.00000 0.00000 0.00004 0.00004 1.95091 A29 1.27894 0.00000 0.00000 0.00004 0.00004 1.27898 A30 1.18659 0.00000 0.00000 -0.00002 -0.00002 1.18657 A31 1.86962 0.00000 0.00000 -0.00009 -0.00009 1.86953 A32 1.98181 0.00001 0.00000 0.00072 0.00072 1.98253 A33 1.18649 0.00000 0.00000 0.00010 0.00010 1.18659 A34 1.86973 -0.00001 0.00000 -0.00054 -0.00054 1.86919 A35 1.98253 0.00000 0.00000 -0.00015 -0.00015 1.98239 A36 0.91231 0.00000 0.00000 0.00006 0.00006 0.91237 A37 1.47399 0.00000 0.00000 -0.00049 -0.00049 1.47350 A38 2.43139 0.00000 0.00000 -0.00017 -0.00017 2.43122 A39 1.47393 0.00000 0.00000 -0.00019 -0.00019 1.47374 A40 2.43067 0.00000 0.00000 0.00068 0.00068 2.43135 A41 2.24419 0.00000 0.00000 0.00001 0.00001 2.24420 D1 -0.02606 0.00000 0.00000 0.00006 0.00006 -0.02600 D2 3.13336 0.00000 0.00000 0.00011 0.00011 3.13347 D3 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D4 -0.00309 0.00000 0.00000 0.00006 0.00006 -0.00303 D5 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D6 -3.13676 0.00000 0.00000 0.00007 0.00007 -3.13669 D7 3.13655 0.00000 0.00000 0.00015 0.00015 3.13670 D8 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D9 0.02555 0.00000 0.00000 -0.00025 -0.00025 0.02531 D10 2.98510 0.00000 0.00000 -0.00029 -0.00029 2.98481 D11 -3.13313 0.00000 0.00000 -0.00029 -0.00029 -3.13343 D12 -0.17358 0.00000 0.00000 -0.00034 -0.00034 -0.17392 D13 -0.00021 0.00000 0.00000 0.00026 0.00026 0.00005 D14 2.96239 0.00000 0.00000 0.00013 0.00013 2.96252 D15 -2.96273 0.00000 0.00000 0.00032 0.00032 -2.96241 D16 -0.00013 0.00000 0.00000 0.00019 0.00019 0.00006 D17 -0.09450 0.00000 0.00000 -0.00011 -0.00011 -0.09460 D18 -2.16285 0.00000 0.00000 -0.00016 -0.00016 -2.16302 D19 2.68400 0.00000 0.00000 0.00019 0.00019 2.68419 D20 2.86178 0.00000 0.00000 -0.00016 -0.00016 2.86162 D21 0.79342 0.00000 0.00000 -0.00022 -0.00022 0.79320 D22 -0.64291 0.00000 0.00000 0.00014 0.00014 -0.64277 D23 -0.02527 0.00000 0.00000 -0.00011 -0.00011 -0.02539 D24 3.13348 0.00000 0.00000 -0.00012 -0.00012 3.13337 D25 -2.98491 0.00000 0.00000 0.00002 0.00002 -2.98490 D26 0.17384 0.00000 0.00000 0.00001 0.00001 0.17385 D27 -0.79307 0.00000 0.00000 -0.00029 -0.00029 -0.79336 D28 -2.86151 0.00000 0.00000 -0.00007 -0.00007 -2.86158 D29 0.64265 0.00000 0.00000 0.00022 0.00022 0.64287 D30 2.16328 0.00000 0.00000 -0.00042 -0.00042 2.16286 D31 0.09484 0.00000 0.00000 -0.00020 -0.00020 0.09464 D32 -2.68418 0.00000 0.00000 0.00009 0.00009 -2.68409 D33 0.02608 0.00000 0.00000 -0.00007 -0.00007 0.02601 D34 -3.12062 0.00000 0.00000 -0.00004 -0.00004 -3.12067 D35 -3.13341 0.00000 0.00000 -0.00007 -0.00007 -3.13348 D36 0.00307 0.00000 0.00000 -0.00004 -0.00004 0.00303 D37 -0.87979 0.00000 0.00000 0.00000 0.00000 -0.87979 D38 -1.34687 0.00000 0.00000 0.00002 0.00002 -1.34685 D39 -2.68186 0.00000 0.00000 0.00055 0.00055 -2.68131 D40 1.02191 0.00000 0.00000 -0.00027 -0.00027 1.02164 D41 -3.06247 0.00000 0.00000 0.00008 0.00008 -3.06239 D42 2.75363 0.00000 0.00000 0.00010 0.00010 2.75373 D43 1.41864 0.00001 0.00000 0.00063 0.00063 1.41927 D44 -1.16077 0.00000 0.00000 -0.00019 -0.00019 -1.16096 D45 0.87974 0.00000 0.00000 0.00006 0.00006 0.87980 D46 1.34684 0.00000 0.00000 0.00001 0.00001 1.34686 D47 2.68166 0.00000 0.00000 0.00010 0.00010 2.68176 D48 -1.02103 -0.00001 0.00000 -0.00078 -0.00078 -1.02181 D49 3.06247 0.00000 0.00000 -0.00009 -0.00009 3.06238 D50 -2.75362 0.00000 0.00000 -0.00014 -0.00014 -2.75375 D51 -1.41879 0.00000 0.00000 -0.00005 -0.00005 -1.41885 D52 1.16170 -0.00001 0.00000 -0.00093 -0.00093 1.16077 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002390 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.754541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105310 -0.087750 -0.024706 2 6 0 -1.044269 -0.708037 -0.594989 3 6 0 0.081797 0.048505 -1.127303 4 6 0 0.051299 1.502496 -1.000274 5 6 0 -1.103303 2.107780 -0.348919 6 6 0 -2.135542 1.354422 0.101329 7 1 0 1.374430 -1.643235 -1.399293 8 1 0 -2.957662 -0.648861 0.357044 9 1 0 -1.003777 -1.793014 -0.690110 10 6 0 1.234086 -0.577414 -1.538540 11 6 0 1.175013 2.237640 -1.292666 12 1 0 -1.108321 3.193548 -0.254338 13 1 0 -3.009099 1.804902 0.571487 14 16 0 2.541250 0.740639 -0.068165 15 1 0 1.271409 3.268087 -0.970255 16 1 0 1.867338 2.000013 -2.094779 17 1 0 1.913085 -0.175707 -2.284692 18 8 0 3.851228 0.817230 -0.625610 19 8 0 2.163969 0.613507 1.298974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453105 1.457305 0.000000 4 C 2.851591 2.500196 1.459848 0.000000 5 C 2.435053 2.827165 2.500192 1.457305 0.000000 6 C 1.447984 2.435051 2.851587 2.453105 1.354912 7 H 4.051865 2.715070 2.146360 3.435916 4.616553 8 H 1.089534 2.137976 3.453682 3.940113 3.396483 9 H 2.136367 1.089891 2.181926 3.474157 3.916952 10 C 3.699058 2.469464 1.374285 2.452497 3.753512 11 C 4.216121 3.753529 2.452505 1.374286 2.469462 12 H 3.437096 3.916952 3.474154 2.181925 1.089891 13 H 2.180462 3.396482 3.940110 3.453682 2.137976 14 S 4.720025 3.902839 2.765815 2.765703 3.902649 15 H 4.853651 4.616573 3.435921 2.146365 2.715074 16 H 4.942254 4.249748 2.816478 2.177949 3.447368 17 H 4.611157 3.447378 2.177943 2.816441 4.249721 18 O 6.054784 5.127696 3.879593 3.879359 5.127325 19 O 4.524448 3.953020 3.246766 3.246570 3.952654 6 7 8 9 10 6 C 0.000000 7 H 4.853629 0.000000 8 H 2.180462 4.779176 0.000000 9 H 3.437095 2.486211 2.494651 0.000000 10 C 4.216106 1.084003 4.600989 2.684315 0.000000 11 C 3.699063 3.887458 5.304001 4.621296 2.826389 12 H 2.136367 5.556028 4.307894 5.006658 4.621277 13 H 1.089534 5.915147 2.463653 4.307894 5.303986 14 S 4.719941 2.969214 5.687666 4.401526 2.368110 15 H 4.051878 4.931103 5.915171 5.556050 3.887444 16 H 4.611151 3.741646 6.025661 4.960186 2.711740 17 H 4.942243 1.796585 5.561189 3.696817 1.085887 18 O 6.054620 3.575892 7.033919 5.512586 3.102887 19 O 4.524279 3.605122 5.358349 4.447742 3.214726 11 12 13 14 15 11 C 0.000000 12 H 2.684306 0.000000 13 H 4.600991 2.494650 0.000000 14 S 2.367914 4.401226 5.687547 0.000000 15 H 1.084002 2.486204 4.779187 2.968881 0.000000 16 H 1.085894 3.696795 5.561176 2.479383 1.796579 17 H 2.711662 4.960153 6.025651 2.479369 3.741552 18 O 3.102363 5.511974 7.033678 1.425711 3.575045 19 O 3.214412 4.447164 5.358105 1.423929 3.604561 16 17 18 19 16 H 0.000000 17 H 2.184472 0.000000 18 O 2.737380 2.737677 0.000000 19 O 3.678036 3.678106 2.567562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852880 -0.723726 0.446569 2 6 0 -1.801785 -1.413525 -0.058566 3 6 0 -0.656107 -0.730100 -0.645158 4 6 0 -0.655940 0.729748 -0.645420 5 6 0 -1.801433 1.413640 -0.059009 6 6 0 -2.852696 0.724258 0.446348 7 1 0 0.601343 -2.465889 -0.757931 8 1 0 -3.719687 -1.231386 0.868481 9 1 0 -1.784178 -2.503274 -0.058550 10 6 0 0.485042 -1.413557 -0.990595 11 6 0 0.485340 1.412832 -0.991166 12 1 0 -1.783554 2.503384 -0.059331 13 1 0 -3.719374 1.232267 0.868107 14 16 0 1.810719 -0.000063 0.370493 15 1 0 0.601905 2.465214 -0.758858 16 1 0 1.177633 1.091680 -1.763667 17 1 0 1.177492 -1.092791 -1.763105 18 8 0 3.125699 0.000098 -0.180399 19 8 0 1.421759 0.000449 1.740268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052482 0.7011405 0.6546594 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 337.7129131806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000495 -0.000005 0.000070 Ang= 0.06 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) = 0.400174127708E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001088 -0.000001835 -0.000000628 2 6 -0.000001290 0.000000209 0.000002558 3 6 0.000006538 -0.000002653 -0.000003916 4 6 -0.000002282 0.000002035 -0.000002797 5 6 -0.000001110 -0.000000699 0.000000177 6 6 0.000000756 0.000001559 -0.000000414 7 1 0.000000220 0.000000385 0.000001289 8 1 -0.000000129 -0.000000017 -0.000000137 9 1 -0.000000141 -0.000000051 -0.000000515 10 6 -0.000009542 0.000000764 -0.000001040 11 6 -0.000003389 -0.000000103 0.000001206 12 1 -0.000000042 0.000000160 -0.000000097 13 1 0.000000011 0.000000050 0.000000318 14 16 0.000007613 0.000008508 0.000001023 15 1 -0.000001912 0.000001723 -0.000000887 16 1 0.000000071 -0.000000719 0.000001954 17 1 0.000001628 -0.000000286 0.000000632 18 8 0.000004642 -0.000005295 -0.000002365 19 8 -0.000002731 -0.000003736 0.000003641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009542 RMS 0.000002793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006232 RMS 0.000001632 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03083 0.00378 0.00549 0.00726 0.00794 Eigenvalues --- 0.00843 0.01034 0.01455 0.01546 0.01728 Eigenvalues --- 0.01907 0.02011 0.02047 0.02225 0.02286 Eigenvalues --- 0.02523 0.02863 0.03008 0.03130 0.03363 Eigenvalues --- 0.03438 0.04098 0.06336 0.07846 0.09888 Eigenvalues --- 0.10375 0.10903 0.11035 0.11061 0.11281 Eigenvalues --- 0.14711 0.14792 0.16030 0.22911 0.23560 Eigenvalues --- 0.25855 0.26177 0.27032 0.27128 0.27483 Eigenvalues --- 0.27964 0.29997 0.37342 0.38364 0.41950 Eigenvalues --- 0.50151 0.52840 0.58725 0.63021 0.64988 Eigenvalues --- 0.71125 Eigenvectors required to have negative eigenvalues: R16 R14 D22 D29 D19 1 -0.50794 -0.49339 -0.31764 0.31667 -0.26688 D32 D44 A29 R19 D28 1 0.26282 0.10904 0.10635 -0.10145 0.08767 RFO step: Lambda0=1.193250465D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012620 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47508 0.00000 0.00000 -0.00019 -0.00019 4.47489 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R16 4.47471 0.00001 0.00000 0.00010 0.00010 4.47481 R17 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R18 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R19 4.68536 0.00000 0.00000 -0.00010 -0.00010 4.68525 R20 4.68533 0.00000 0.00000 -0.00005 -0.00005 4.68528 R21 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A9 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A12 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59432 0.00000 0.00000 0.00007 0.00007 1.59440 A21 2.16689 0.00000 0.00000 0.00000 0.00000 2.16690 A22 1.97798 0.00000 0.00000 -0.00009 -0.00009 1.97789 A23 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 1.59437 0.00000 0.00000 0.00005 0.00005 1.59442 A25 2.11523 0.00000 0.00000 -0.00003 -0.00003 2.11520 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97779 0.00000 0.00000 0.00009 0.00009 1.97788 A28 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27899 A30 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A31 1.86953 0.00000 0.00000 -0.00018 -0.00018 1.86935 A32 1.98253 0.00000 0.00000 -0.00006 -0.00006 1.98246 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.86919 0.00000 0.00000 0.00027 0.00027 1.86946 A35 1.98239 0.00000 0.00000 -0.00002 -0.00002 1.98236 A36 0.91237 0.00000 0.00000 0.00006 0.00006 0.91243 A37 1.47350 0.00000 0.00000 0.00019 0.00019 1.47370 A38 2.43122 0.00000 0.00000 -0.00002 -0.00002 2.43120 A39 1.47374 0.00000 0.00000 -0.00013 -0.00013 1.47362 A40 2.43135 0.00000 0.00000 -0.00006 -0.00006 2.43130 A41 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13347 0.00000 0.00000 0.00002 0.00002 3.13349 D3 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D4 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00301 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D7 3.13670 0.00000 0.00000 0.00001 0.00001 3.13671 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 0.02531 0.00000 0.00000 0.00003 0.00003 0.02533 D10 2.98481 0.00000 0.00000 0.00001 0.00001 2.98483 D11 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13342 D12 -0.17392 0.00000 0.00000 -0.00001 -0.00001 -0.17393 D13 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00001 D14 2.96252 0.00000 0.00000 -0.00009 -0.00009 2.96244 D15 -2.96241 0.00000 0.00000 -0.00003 -0.00003 -2.96244 D16 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D17 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09464 D18 -2.16302 0.00000 0.00000 0.00003 0.00003 -2.16299 D19 2.68419 0.00000 0.00000 -0.00010 -0.00010 2.68409 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 0.79320 0.00000 0.00000 0.00002 0.00002 0.79322 D22 -0.64277 0.00000 0.00000 -0.00011 -0.00011 -0.64289 D23 -0.02539 0.00000 0.00000 0.00004 0.00004 -0.02534 D24 3.13337 0.00000 0.00000 0.00004 0.00004 3.13340 D25 -2.98490 0.00000 0.00000 0.00008 0.00008 -2.98482 D26 0.17385 0.00000 0.00000 0.00008 0.00008 0.17393 D27 -0.79336 0.00000 0.00000 0.00014 0.00014 -0.79322 D28 -2.86158 0.00000 0.00000 0.00001 0.00001 -2.86157 D29 0.64287 0.00000 0.00000 0.00005 0.00005 0.64292 D30 2.16286 0.00000 0.00000 0.00010 0.00010 2.16296 D31 0.09464 0.00000 0.00000 -0.00003 -0.00003 0.09461 D32 -2.68409 0.00000 0.00000 0.00001 0.00001 -2.68408 D33 0.02601 0.00000 0.00000 -0.00002 -0.00002 0.02599 D34 -3.12067 0.00000 0.00000 -0.00002 -0.00002 -3.12069 D35 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 -0.87979 0.00000 0.00000 0.00006 0.00006 -0.87973 D38 -1.34685 0.00000 0.00000 0.00005 0.00005 -1.34680 D39 -2.68131 0.00000 0.00000 -0.00028 -0.00028 -2.68159 D40 1.02164 0.00000 0.00000 0.00005 0.00005 1.02169 D41 -3.06239 0.00000 0.00000 0.00006 0.00006 -3.06233 D42 2.75373 0.00000 0.00000 0.00006 0.00006 2.75379 D43 1.41927 0.00000 0.00000 -0.00028 -0.00028 1.41900 D44 -1.16096 0.00000 0.00000 0.00005 0.00005 -1.16091 D45 0.87980 0.00000 0.00000 -0.00008 -0.00008 0.87972 D46 1.34686 0.00000 0.00000 -0.00007 -0.00007 1.34679 D47 2.68176 0.00000 0.00000 -0.00033 -0.00033 2.68143 D48 -1.02181 0.00000 0.00000 -0.00002 -0.00002 -1.02182 D49 3.06238 0.00000 0.00000 -0.00006 -0.00006 3.06232 D50 -2.75375 0.00000 0.00000 -0.00005 -0.00005 -2.75380 D51 -1.41885 0.00000 0.00000 -0.00031 -0.00031 -1.41916 D52 1.16077 0.00000 0.00000 0.00001 0.00001 1.16077 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-3.980892D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3681 -DE/DX = 0.0 ! ! R15 R(10,17) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 2.3679 -DE/DX = 0.0 ! ! R17 R(11,15) 1.084 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(14,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.412 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4377 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1428 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9777 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3824 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8135 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.814 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3821 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4121 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1427 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4377 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5944 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6234 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1933 -DE/DX = 0.0 ! ! A20 A(3,10,14) 91.348 -DE/DX = 0.0 ! ! A21 A(3,10,17) 124.1538 -DE/DX = 0.0 ! ! A22 A(7,10,14) 113.3299 -DE/DX = 0.0 ! ! A23 A(7,10,17) 111.7798 -DE/DX = 0.0 ! ! A24 A(4,11,14) 91.3508 -DE/DX = 0.0 ! ! A25 A(4,11,15) 121.1937 -DE/DX = 0.0 ! ! A26 A(4,11,16) 124.1537 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.3192 -DE/DX = 0.0 ! ! A28 A(15,11,16) 111.7787 -DE/DX = 0.0 ! ! A29 A(10,14,11) 73.28 -DE/DX = 0.0 ! ! A30 A(10,14,16) 67.9854 -DE/DX = 0.0 ! ! A31 A(10,14,18) 107.116 -DE/DX = 0.0 ! ! A32 A(10,14,19) 113.5905 -DE/DX = 0.0 ! ! A33 A(11,14,17) 67.9863 -DE/DX = 0.0 ! ! A34 A(11,14,18) 107.0969 -DE/DX = 0.0 ! ! A35 A(11,14,19) 113.5824 -DE/DX = 0.0 ! ! A36 A(16,14,17) 52.2752 -DE/DX = 0.0 ! ! A37 A(16,14,18) 84.4256 -DE/DX = 0.0 ! ! A38 A(16,14,19) 139.2987 -DE/DX = 0.0 ! ! A39 A(17,14,18) 84.4394 -DE/DX = 0.0 ! ! A40 A(17,14,19) 139.3064 -DE/DX = 0.0 ! ! A41 A(18,14,19) 128.5829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4895 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5347 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8023 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1734 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0006 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.719 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7198 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4499 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.0173 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5321 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.9648 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0031 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7401 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7336 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0033 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4204 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -123.9318 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 153.7928 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.9586 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 45.4472 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -36.8282 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4545 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5286 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0221 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9611 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -45.4562 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -163.9566 -DE/DX = 0.0 ! ! D29 D(3,4,11,16) 36.8338 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 123.923 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 5.4226 -DE/DX = 0.0 ! ! D32 D(5,4,11,16) -153.787 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4903 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.801 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5351 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1736 -DE/DX = 0.0 ! ! D37 D(3,10,14,11) -50.408 -DE/DX = 0.0 ! ! D38 D(3,10,14,16) -77.1688 -DE/DX = 0.0 ! ! D39 D(3,10,14,18) -153.6277 -DE/DX = 0.0 ! ! D40 D(3,10,14,19) 58.5358 -DE/DX = 0.0 ! ! D41 D(7,10,14,11) -175.4621 -DE/DX = 0.0 ! ! D42 D(7,10,14,16) 157.7771 -DE/DX = 0.0 ! ! D43 D(7,10,14,18) 81.3182 -DE/DX = 0.0 ! ! D44 D(7,10,14,19) -66.5182 -DE/DX = 0.0 ! ! D45 D(4,11,14,10) 50.4089 -DE/DX = 0.0 ! ! D46 D(4,11,14,17) 77.1691 -DE/DX = 0.0 ! ! D47 D(4,11,14,18) 153.6537 -DE/DX = 0.0 ! ! D48 D(4,11,14,19) -58.5452 -DE/DX = 0.0 ! ! D49 D(15,11,14,10) 175.4613 -DE/DX = 0.0 ! ! D50 D(15,11,14,17) -157.7785 -DE/DX = 0.0 ! ! D51 D(15,11,14,18) -81.2939 -DE/DX = 0.0 ! ! D52 D(15,11,14,19) 66.5072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105310 -0.087750 -0.024706 2 6 0 -1.044269 -0.708037 -0.594989 3 6 0 0.081797 0.048505 -1.127303 4 6 0 0.051299 1.502496 -1.000274 5 6 0 -1.103303 2.107780 -0.348919 6 6 0 -2.135542 1.354422 0.101329 7 1 0 1.374430 -1.643235 -1.399293 8 1 0 -2.957662 -0.648861 0.357044 9 1 0 -1.003777 -1.793014 -0.690110 10 6 0 1.234086 -0.577414 -1.538540 11 6 0 1.175013 2.237640 -1.292666 12 1 0 -1.108321 3.193548 -0.254338 13 1 0 -3.009099 1.804902 0.571487 14 16 0 2.541250 0.740639 -0.068165 15 1 0 1.271409 3.268087 -0.970255 16 1 0 1.867338 2.000013 -2.094779 17 1 0 1.913085 -0.175707 -2.284692 18 8 0 3.851228 0.817230 -0.625610 19 8 0 2.163969 0.613507 1.298974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453105 1.457305 0.000000 4 C 2.851591 2.500196 1.459848 0.000000 5 C 2.435053 2.827165 2.500192 1.457305 0.000000 6 C 1.447984 2.435051 2.851587 2.453105 1.354912 7 H 4.051865 2.715070 2.146360 3.435916 4.616553 8 H 1.089534 2.137976 3.453682 3.940113 3.396483 9 H 2.136367 1.089891 2.181926 3.474157 3.916952 10 C 3.699058 2.469464 1.374285 2.452497 3.753512 11 C 4.216121 3.753529 2.452505 1.374286 2.469462 12 H 3.437096 3.916952 3.474154 2.181925 1.089891 13 H 2.180462 3.396482 3.940110 3.453682 2.137976 14 S 4.720025 3.902839 2.765815 2.765703 3.902649 15 H 4.853651 4.616573 3.435921 2.146365 2.715074 16 H 4.942254 4.249748 2.816478 2.177949 3.447368 17 H 4.611157 3.447378 2.177943 2.816441 4.249721 18 O 6.054784 5.127696 3.879593 3.879359 5.127325 19 O 4.524448 3.953020 3.246766 3.246570 3.952654 6 7 8 9 10 6 C 0.000000 7 H 4.853629 0.000000 8 H 2.180462 4.779176 0.000000 9 H 3.437095 2.486211 2.494651 0.000000 10 C 4.216106 1.084003 4.600989 2.684315 0.000000 11 C 3.699063 3.887458 5.304001 4.621296 2.826389 12 H 2.136367 5.556028 4.307894 5.006658 4.621277 13 H 1.089534 5.915147 2.463653 4.307894 5.303986 14 S 4.719941 2.969214 5.687666 4.401526 2.368110 15 H 4.051878 4.931103 5.915171 5.556050 3.887444 16 H 4.611151 3.741646 6.025661 4.960186 2.711740 17 H 4.942243 1.796585 5.561189 3.696817 1.085887 18 O 6.054620 3.575892 7.033919 5.512586 3.102887 19 O 4.524279 3.605122 5.358349 4.447742 3.214726 11 12 13 14 15 11 C 0.000000 12 H 2.684306 0.000000 13 H 4.600991 2.494650 0.000000 14 S 2.367914 4.401226 5.687547 0.000000 15 H 1.084002 2.486204 4.779187 2.968881 0.000000 16 H 1.085894 3.696795 5.561176 2.479383 1.796579 17 H 2.711662 4.960153 6.025651 2.479369 3.741552 18 O 3.102363 5.511974 7.033678 1.425711 3.575045 19 O 3.214412 4.447164 5.358105 1.423929 3.604561 16 17 18 19 16 H 0.000000 17 H 2.184472 0.000000 18 O 2.737380 2.737677 0.000000 19 O 3.678036 3.678106 2.567562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852880 -0.723726 0.446569 2 6 0 -1.801785 -1.413525 -0.058566 3 6 0 -0.656107 -0.730100 -0.645158 4 6 0 -0.655940 0.729748 -0.645420 5 6 0 -1.801433 1.413640 -0.059009 6 6 0 -2.852696 0.724258 0.446348 7 1 0 0.601343 -2.465889 -0.757931 8 1 0 -3.719687 -1.231386 0.868481 9 1 0 -1.784178 -2.503274 -0.058550 10 6 0 0.485042 -1.413557 -0.990595 11 6 0 0.485340 1.412832 -0.991166 12 1 0 -1.783554 2.503384 -0.059331 13 1 0 -3.719374 1.232267 0.868107 14 16 0 1.810719 -0.000063 0.370493 15 1 0 0.601905 2.465214 -0.758858 16 1 0 1.177633 1.091680 -1.763667 17 1 0 1.177492 -1.092791 -1.763105 18 8 0 3.125699 0.000098 -0.180399 19 8 0 1.421759 0.000449 1.740268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052482 0.7011405 0.6546594 ********************************************************************** 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 -- -1.17910 -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 -- -0.48192 -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 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.00848 0.29617 -0.04783 0.38778 0.17280 2 1PX 0.00569 0.09897 -0.01417 0.03798 0.07631 3 1PY 0.00161 0.04475 -0.00723 0.06443 -0.11992 4 1PZ -0.00227 -0.04783 0.00738 -0.01982 -0.03665 5 2 C 1S 0.01806 0.32673 -0.04901 0.17465 0.38235 6 1PX 0.00965 0.01729 0.00023 -0.15218 0.03734 7 1PY 0.00713 0.11650 -0.01664 0.06358 0.00331 8 1PZ -0.00276 -0.00816 0.00171 0.06942 -0.01755 9 3 C 1S 0.06066 0.41303 -0.05960 -0.25025 0.30073 10 1PX 0.02543 -0.02944 0.00346 -0.18557 -0.00029 11 1PY 0.01004 0.06035 -0.00581 -0.02704 -0.20439 12 1PZ 0.00349 0.03333 0.00417 0.06585 0.01902 13 4 C 1S 0.06068 0.41303 -0.05960 -0.25025 -0.30073 14 1PX 0.02544 -0.02946 0.00346 -0.18556 0.00025 15 1PY -0.01003 -0.06034 0.00581 0.02710 -0.20439 16 1PZ 0.00350 0.03335 0.00417 0.06584 -0.01894 17 5 C 1S 0.01807 0.32673 -0.04901 0.17465 -0.38235 18 1PX 0.00965 0.01726 0.00023 -0.15220 -0.03733 19 1PY -0.00713 -0.11650 0.01664 -0.06352 0.00332 20 1PZ -0.00276 -0.00813 0.00171 0.06944 0.01755 21 6 C 1S 0.00848 0.29617 -0.04783 0.38778 -0.17280 22 1PX 0.00569 0.09896 -0.01417 0.03796 -0.07634 23 1PY -0.00162 -0.04479 0.00723 -0.06445 -0.11989 24 1PZ -0.00227 -0.04782 0.00738 -0.01980 0.03669 25 7 H 1S 0.02307 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 28 10 C 1S 0.06747 0.19937 -0.05041 -0.31641 0.30272 29 1PX 0.00850 -0.08852 -0.00021 0.05476 -0.09978 30 1PY 0.02723 0.06521 -0.01343 -0.07969 -0.00182 31 1PZ 0.01847 0.02933 0.00668 -0.00867 0.03427 32 11 C 1S 0.06751 0.19936 -0.05042 -0.31640 -0.30271 33 1PX 0.00850 -0.08853 -0.00022 0.05478 0.09978 34 1PY -0.02723 -0.06518 0.01343 0.07967 -0.00186 35 1PZ 0.01850 0.02936 0.00667 -0.00871 -0.03428 36 12 H 1S 0.00608 0.09960 -0.01538 0.04585 -0.17473 37 13 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 38 14 S 1S 0.63389 -0.02778 -0.00743 -0.02250 0.00001 39 1PX 0.15142 -0.12078 -0.30235 0.09625 0.00002 40 1PY 0.00013 -0.00001 0.00007 0.00002 -0.04854 41 1PZ 0.14321 0.00139 0.36664 0.07499 0.00002 42 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 43 1D+1 -0.07306 0.01519 0.00929 -0.01605 0.00000 44 1D-1 0.00003 0.00000 0.00004 0.00000 0.00366 45 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 46 1D-2 0.00000 0.00000 -0.00002 0.00000 0.00448 47 15 H 1S 0.02309 0.06507 -0.01686 -0.10628 -0.14077 48 16 H 1S 0.03845 0.06965 -0.03631 -0.14305 -0.09383 49 17 H 1S 0.03843 0.06966 -0.03630 -0.14306 0.09384 50 18 O 1S 0.42850 -0.15836 -0.57015 0.08783 0.00002 51 1PX -0.22783 0.04864 0.17944 -0.00867 0.00000 52 1PY -0.00001 0.00001 0.00003 0.00000 -0.01147 53 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00001 54 19 O 1S 0.44563 0.02139 0.58785 0.06688 0.00002 55 1PX 0.09695 -0.01912 0.02875 0.02637 0.00001 56 1PY -0.00008 0.00000 -0.00008 -0.00001 -0.01148 57 1PZ -0.24612 -0.00876 -0.18223 -0.00623 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 -0.28036 0.29490 -0.10219 0.24445 -0.03377 2 1PX -0.06405 -0.15312 0.10910 -0.06760 0.05674 3 1PY 0.18574 0.11619 -0.20264 -0.15082 -0.03130 4 1PZ 0.03181 0.07637 -0.05052 0.03388 -0.02280 5 2 C 1S -0.28201 -0.18682 0.29077 -0.12659 0.03960 6 1PX 0.16702 -0.14969 -0.01810 -0.26165 -0.01093 7 1PY -0.01302 -0.01750 -0.19786 0.01178 0.01227 8 1PZ -0.07693 0.07986 0.01357 0.13105 0.01560 9 3 C 1S 0.13119 -0.19807 -0.20640 -0.21133 -0.02961 10 1PX 0.15857 0.21369 -0.04187 0.13359 -0.03349 11 1PY -0.08669 -0.07076 -0.31042 0.12600 0.04757 12 1PZ -0.05864 -0.08260 0.03369 -0.06278 0.05925 13 4 C 1S -0.13120 -0.19806 -0.20640 0.21134 -0.02951 14 1PX -0.15858 0.21371 -0.04179 -0.13355 -0.03357 15 1PY -0.08663 0.07069 0.31045 0.12607 -0.04748 16 1PZ 0.05868 -0.08263 0.03359 0.06272 0.05931 17 5 C 1S 0.28200 -0.18682 0.29078 0.12657 0.03967 18 1PX -0.16703 -0.14967 -0.01805 0.26165 -0.01080 19 1PY -0.01295 0.01757 0.19787 0.01168 -0.01226 20 1PZ 0.07694 0.07986 0.01351 -0.13106 0.01554 21 6 C 1S 0.28038 0.29489 -0.10219 -0.24443 -0.03390 22 1PX 0.06410 -0.15316 0.10915 0.06753 0.05678 23 1PY 0.18571 -0.11614 0.20260 -0.15087 0.03121 24 1PZ -0.03187 0.07641 -0.05058 -0.03383 -0.02283 25 7 H 1S 0.16442 0.13489 0.18090 0.15852 -0.06265 26 8 H 1S -0.13796 0.18817 -0.05354 0.19401 -0.03992 27 9 H 1S -0.11676 -0.07304 0.24978 -0.06685 0.00923 28 10 C 1S 0.35980 0.28077 0.16838 0.24342 -0.08824 29 1PX -0.03077 0.10641 0.06142 0.20054 0.06999 30 1PY -0.00315 -0.01006 -0.17414 -0.06887 0.05496 31 1PZ 0.00223 -0.04934 -0.01180 -0.08762 0.04778 32 11 C 1S -0.35978 0.28078 0.16838 -0.24338 -0.08839 33 1PX 0.03078 0.10641 0.06146 -0.20057 0.06989 34 1PY -0.00315 0.01001 0.17412 -0.06876 -0.05500 35 1PZ -0.00224 -0.04934 -0.01186 0.08763 0.04786 36 12 H 1S 0.11675 -0.07305 0.24978 0.06684 0.00926 37 13 H 1S 0.13797 0.18816 -0.05354 -0.19400 -0.04003 38 14 S 1S 0.00001 0.09478 0.00698 -0.00013 0.50448 39 1PX 0.00002 -0.08007 0.00409 0.00003 -0.06770 40 1PY -0.06997 -0.00001 0.00001 -0.09161 -0.00008 41 1PZ 0.00003 -0.07203 -0.00409 0.00005 -0.05752 42 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 43 1D+1 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1S 1.13338 33 1PX 1.05873 34 1PY 1.13176 35 1PZ 1.08882 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 S 1S 1.80178 39 1PX 0.81610 40 1PY 0.75529 41 1PZ 0.80753 42 1D 0 0.10734 43 1D+1 0.20229 44 1D-1 0.05505 45 1D+2 0.06772 46 1D-2 0.04651 47 15 H 1S 0.83411 48 16 H 1S 0.82429 49 17 H 1S 0.82431 50 18 O 1S 1.87419 51 1PX 1.51517 52 1PY 1.64441 53 1PZ 1.63911 54 19 O 1S 1.87481 55 1PX 1.66810 56 1PY 1.63617 57 1PZ 1.46482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125532 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948749 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172189 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125492 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849772 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.659612 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834109 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824287 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824306 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672874 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643906 Mulliken charges: 1 1 C -0.125532 2 C -0.172149 3 C 0.051152 4 C 0.051251 5 C -0.172189 6 C -0.125492 7 H 0.165877 8 H 0.150228 9 H 0.155483 10 C -0.412571 11 C -0.412680 12 H 0.155490 13 H 0.150226 14 S 1.340388 15 H 0.165891 16 H 0.175713 17 H 0.175694 18 O -0.672874 19 O -0.643906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024696 2 C -0.016666 3 C 0.051152 4 C 0.051251 5 C -0.016700 6 C 0.024734 10 C -0.070999 11 C -0.071076 14 S 1.340388 18 O -0.672874 19 O -0.643906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= -0.0019 Z= -1.9530 Tot= 3.7679 N-N= 3.377129131806D+02 E-N=-6.035246839953D+02 KE=-3.434128278076D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911283 2 O -1.109519 -1.101019 3 O -1.091790 -0.871274 4 O -1.031675 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859477 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731250 -0.607864 11 O -0.640870 -0.624417 12 O -0.619890 -0.575841 13 O -0.601198 -0.606868 14 O -0.554957 -0.472075 15 O -0.552546 -0.403006 16 O -0.541595 -0.426806 17 O -0.537175 -0.519995 18 O -0.532717 -0.426758 19 O -0.521923 -0.533828 20 O -0.512253 -0.481292 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268671 26 O -0.415216 -0.381819 27 O -0.398902 -0.404880 28 O -0.329450 -0.290700 29 O -0.329426 -0.353566 30 V -0.054840 -0.293512 31 V -0.015583 -0.176832 32 V 0.016251 -0.263526 33 V 0.027783 -0.230585 34 V 0.046743 -0.097460 35 V 0.082052 -0.238587 36 V 0.102043 -0.037334 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148557 -0.229274 40 V 0.159655 -0.195998 41 V 0.169936 -0.217926 42 V 0.175799 -0.197582 43 V 0.183566 -0.207583 44 V 0.196615 -0.235346 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244157 48 V 0.208171 -0.268416 49 V 0.213879 -0.230415 50 V 0.215101 -0.230320 51 V 0.215318 -0.232411 52 V 0.220597 -0.224937 53 V 0.289539 -0.077376 54 V 0.292945 -0.123734 55 V 0.301231 -0.085607 56 V 0.302118 -0.106763 57 V 0.337426 -0.036236 Total kinetic energy from orbitals=-3.434128278076D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C8H8O2S1|HYT215|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.1053095329 ,-0.0877497614,-0.0247062154|C,-1.0442689423,-0.7080371565,-0.59498923 5|C,0.0817974092,0.0485045211,-1.1273032026|C,0.0512988246,1.502495596 4,-1.000274303|C,-1.1033033714,2.1077799016,-0.3489189629|C,-2.1355415 189,1.3544218891,0.1013288966|H,1.3744301457,-1.6432353166,-1.39929348 63|H,-2.9576617447,-0.6488611403,0.3570441927|H,-1.0037771372,-1.79301 39505,-0.6901101172|C,1.2340860617,-0.5774139201,-1.5385404709|C,1.175 0125769,2.2376404036,-1.2926655503|H,-1.1083214363,3.1935477905,-0.254 3378045|H,-3.0090991412,1.8049024553,0.5714872889|S,2.541250236,0.7406 393516,-0.0681651891|H,1.2714088539,3.26808692,-0.9702545065|H,1.86733 77087,2.0000126867,-2.0947785748|H,1.9130851169,-0.1757069979,-2.28469 19506|O,3.8512279566,0.8172300663,-0.6256102867|O,2.1639685048,0.61350 68311,1.2989744774||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RM SD=4.294e-009|RMSF=2.793e-006|Dipole=-1.2738867,0.0386723,-0.7571124|P G=C01 [X(C8H8O2S1)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 18:20:18 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1053095329,-0.0877497614,-0.0247062154 C,0,-1.0442689423,-0.7080371565,-0.594989235 C,0,0.0817974092,0.0485045211,-1.1273032026 C,0,0.0512988246,1.5024955964,-1.000274303 C,0,-1.1033033714,2.1077799016,-0.3489189629 C,0,-2.1355415189,1.3544218891,0.1013288966 H,0,1.3744301457,-1.6432353166,-1.3992934863 H,0,-2.9576617447,-0.6488611403,0.3570441927 H,0,-1.0037771372,-1.7930139505,-0.6901101172 C,0,1.2340860617,-0.5774139201,-1.5385404709 C,0,1.1750125769,2.2376404036,-1.2926655503 H,0,-1.1083214363,3.1935477905,-0.2543378045 H,0,-3.0090991412,1.8049024553,0.5714872889 S,0,2.541250236,0.7406393516,-0.0681651891 H,0,1.2714088539,3.26808692,-0.9702545065 H,0,1.8673377087,2.0000126867,-2.0947785748 H,0,1.9130851169,-0.1757069979,-2.2846919506 O,0,3.8512279566,0.8172300663,-0.6256102867 O,0,2.1639685048,0.6135068311,1.2989744774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 2.3679 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.412 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4377 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1428 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9777 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3824 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8135 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.814 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3821 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4121 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1427 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4377 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5944 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6234 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1933 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 91.348 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 124.1538 calculate D2E/DX2 analytically ! ! A22 A(7,10,14) 113.3299 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 111.7798 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 91.3508 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 121.1937 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 124.1537 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.3192 calculate D2E/DX2 analytically ! ! A28 A(15,11,16) 111.7787 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 73.28 calculate D2E/DX2 analytically ! ! A30 A(10,14,16) 67.9854 calculate D2E/DX2 analytically ! ! A31 A(10,14,18) 107.116 calculate D2E/DX2 analytically ! ! A32 A(10,14,19) 113.5905 calculate D2E/DX2 analytically ! ! A33 A(11,14,17) 67.9863 calculate D2E/DX2 analytically ! ! A34 A(11,14,18) 107.0969 calculate D2E/DX2 analytically ! ! A35 A(11,14,19) 113.5824 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 52.2752 calculate D2E/DX2 analytically ! ! A37 A(16,14,18) 84.4256 calculate D2E/DX2 analytically ! ! A38 A(16,14,19) 139.2987 calculate D2E/DX2 analytically ! ! A39 A(17,14,18) 84.4394 calculate D2E/DX2 analytically ! ! A40 A(17,14,19) 139.3064 calculate D2E/DX2 analytically ! ! A41 A(18,14,19) 128.5829 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4895 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5347 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8023 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1734 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0006 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.719 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7198 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4499 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.0173 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5321 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.9648 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0031 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7401 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.7336 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0033 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.4204 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,14) -123.9318 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 153.7928 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 163.9586 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,14) 45.4472 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -36.8282 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4545 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5286 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.0221 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.9611 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -45.4562 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -163.9566 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,16) 36.8338 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 123.923 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 5.4226 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,16) -153.787 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4903 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.801 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.5351 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1736 calculate D2E/DX2 analytically ! ! D37 D(3,10,14,11) -50.408 calculate D2E/DX2 analytically ! ! D38 D(3,10,14,16) -77.1688 calculate D2E/DX2 analytically ! ! D39 D(3,10,14,18) -153.6277 calculate D2E/DX2 analytically ! ! D40 D(3,10,14,19) 58.5358 calculate D2E/DX2 analytically ! ! D41 D(7,10,14,11) -175.4621 calculate D2E/DX2 analytically ! ! D42 D(7,10,14,16) 157.7771 calculate D2E/DX2 analytically ! ! D43 D(7,10,14,18) 81.3182 calculate D2E/DX2 analytically ! ! D44 D(7,10,14,19) -66.5182 calculate D2E/DX2 analytically ! ! D45 D(4,11,14,10) 50.4089 calculate D2E/DX2 analytically ! ! D46 D(4,11,14,17) 77.1691 calculate D2E/DX2 analytically ! ! D47 D(4,11,14,18) 153.6537 calculate D2E/DX2 analytically ! ! D48 D(4,11,14,19) -58.5452 calculate D2E/DX2 analytically ! ! D49 D(15,11,14,10) 175.4613 calculate D2E/DX2 analytically ! ! D50 D(15,11,14,17) -157.7785 calculate D2E/DX2 analytically ! ! D51 D(15,11,14,18) -81.2939 calculate D2E/DX2 analytically ! ! D52 D(15,11,14,19) 66.5072 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 -2.105310 -0.087750 -0.024706 2 6 0 -1.044269 -0.708037 -0.594989 3 6 0 0.081797 0.048505 -1.127303 4 6 0 0.051299 1.502496 -1.000274 5 6 0 -1.103303 2.107780 -0.348919 6 6 0 -2.135542 1.354422 0.101329 7 1 0 1.374430 -1.643235 -1.399293 8 1 0 -2.957662 -0.648861 0.357044 9 1 0 -1.003777 -1.793014 -0.690110 10 6 0 1.234086 -0.577414 -1.538540 11 6 0 1.175013 2.237640 -1.292666 12 1 0 -1.108321 3.193548 -0.254338 13 1 0 -3.009099 1.804902 0.571487 14 16 0 2.541250 0.740639 -0.068165 15 1 0 1.271409 3.268087 -0.970255 16 1 0 1.867338 2.000013 -2.094779 17 1 0 1.913085 -0.175707 -2.284692 18 8 0 3.851228 0.817230 -0.625610 19 8 0 2.163969 0.613507 1.298974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453105 1.457305 0.000000 4 C 2.851591 2.500196 1.459848 0.000000 5 C 2.435053 2.827165 2.500192 1.457305 0.000000 6 C 1.447984 2.435051 2.851587 2.453105 1.354912 7 H 4.051865 2.715070 2.146360 3.435916 4.616553 8 H 1.089534 2.137976 3.453682 3.940113 3.396483 9 H 2.136367 1.089891 2.181926 3.474157 3.916952 10 C 3.699058 2.469464 1.374285 2.452497 3.753512 11 C 4.216121 3.753529 2.452505 1.374286 2.469462 12 H 3.437096 3.916952 3.474154 2.181925 1.089891 13 H 2.180462 3.396482 3.940110 3.453682 2.137976 14 S 4.720025 3.902839 2.765815 2.765703 3.902649 15 H 4.853651 4.616573 3.435921 2.146365 2.715074 16 H 4.942254 4.249748 2.816478 2.177949 3.447368 17 H 4.611157 3.447378 2.177943 2.816441 4.249721 18 O 6.054784 5.127696 3.879593 3.879359 5.127325 19 O 4.524448 3.953020 3.246766 3.246570 3.952654 6 7 8 9 10 6 C 0.000000 7 H 4.853629 0.000000 8 H 2.180462 4.779176 0.000000 9 H 3.437095 2.486211 2.494651 0.000000 10 C 4.216106 1.084003 4.600989 2.684315 0.000000 11 C 3.699063 3.887458 5.304001 4.621296 2.826389 12 H 2.136367 5.556028 4.307894 5.006658 4.621277 13 H 1.089534 5.915147 2.463653 4.307894 5.303986 14 S 4.719941 2.969214 5.687666 4.401526 2.368110 15 H 4.051878 4.931103 5.915171 5.556050 3.887444 16 H 4.611151 3.741646 6.025661 4.960186 2.711740 17 H 4.942243 1.796585 5.561189 3.696817 1.085887 18 O 6.054620 3.575892 7.033919 5.512586 3.102887 19 O 4.524279 3.605122 5.358349 4.447742 3.214726 11 12 13 14 15 11 C 0.000000 12 H 2.684306 0.000000 13 H 4.600991 2.494650 0.000000 14 S 2.367914 4.401226 5.687547 0.000000 15 H 1.084002 2.486204 4.779187 2.968881 0.000000 16 H 1.085894 3.696795 5.561176 2.479383 1.796579 17 H 2.711662 4.960153 6.025651 2.479369 3.741552 18 O 3.102363 5.511974 7.033678 1.425711 3.575045 19 O 3.214412 4.447164 5.358105 1.423929 3.604561 16 17 18 19 16 H 0.000000 17 H 2.184472 0.000000 18 O 2.737380 2.737677 0.000000 19 O 3.678036 3.678106 2.567562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852880 -0.723726 0.446569 2 6 0 -1.801785 -1.413525 -0.058566 3 6 0 -0.656107 -0.730100 -0.645158 4 6 0 -0.655940 0.729748 -0.645420 5 6 0 -1.801433 1.413640 -0.059009 6 6 0 -2.852696 0.724258 0.446348 7 1 0 0.601343 -2.465889 -0.757931 8 1 0 -3.719687 -1.231386 0.868481 9 1 0 -1.784178 -2.503274 -0.058550 10 6 0 0.485042 -1.413557 -0.990595 11 6 0 0.485340 1.412832 -0.991166 12 1 0 -1.783554 2.503384 -0.059331 13 1 0 -3.719374 1.232267 0.868107 14 16 0 1.810719 -0.000063 0.370493 15 1 0 0.601905 2.465214 -0.758858 16 1 0 1.177633 1.091680 -1.763667 17 1 0 1.177492 -1.092791 -1.763105 18 8 0 3.125699 0.000098 -0.180399 19 8 0 1.421759 0.000449 1.740268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052482 0.7011405 0.6546594 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.391162063112 -1.367643133506 0.843892848738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.404879967432 -2.671175763153 -0.110674118911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.239861872211 -1.379689068931 -1.219172251889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.239546403210 1.379024022941 -1.219667548747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.404214086801 2.671391514992 -0.111511353949 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.390814357333 1.368650165697 0.843474963065 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.136374446567 -4.659854818233 -1.432282164768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.029190627423 -2.326981886443 1.641190956811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.371608226589 -4.730502349989 -0.110644390847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.916596060419 -2.671235183393 -1.871952495855 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.917159369019 2.669865906063 -1.873032655007 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.370428249419 4.730710051919 -0.112120028333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.028598282090 2.328647987309 1.640484375142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S14 Shell 14 SPD 6 bf 38 - 46 3.421763606377 -0.000118498786 0.700130390716 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H15 Shell 15 S 6 bf 47 - 47 1.137435809187 4.658578613001 -1.434034221626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 48 - 48 2.225403860603 2.062976631665 -3.332848115806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 2.225137516232 -2.065076244606 -3.331785512407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 50 - 53 5.906714492459 0.000184667963 -0.340904668009 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 2.686735004399 0.000848735998 3.288630733723 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 337.7129131806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS.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) = 0.400174127714E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=5.91D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.82D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.40D-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=2.81D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.91D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.43D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.08D-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 -- -1.17910 -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 -- -0.48192 -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 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.00848 0.29617 -0.04783 0.38778 0.17280 2 1PX 0.00569 0.09897 -0.01417 0.03798 0.07631 3 1PY 0.00161 0.04475 -0.00723 0.06443 -0.11992 4 1PZ -0.00227 -0.04783 0.00738 -0.01982 -0.03665 5 2 C 1S 0.01806 0.32673 -0.04901 0.17465 0.38235 6 1PX 0.00965 0.01729 0.00023 -0.15218 0.03734 7 1PY 0.00713 0.11650 -0.01664 0.06358 0.00331 8 1PZ -0.00276 -0.00816 0.00171 0.06942 -0.01755 9 3 C 1S 0.06066 0.41303 -0.05960 -0.25025 0.30073 10 1PX 0.02543 -0.02944 0.00346 -0.18557 -0.00029 11 1PY 0.01004 0.06035 -0.00581 -0.02704 -0.20439 12 1PZ 0.00349 0.03333 0.00417 0.06585 0.01902 13 4 C 1S 0.06068 0.41303 -0.05960 -0.25025 -0.30073 14 1PX 0.02544 -0.02946 0.00346 -0.18556 0.00025 15 1PY -0.01003 -0.06034 0.00581 0.02710 -0.20439 16 1PZ 0.00350 0.03335 0.00417 0.06584 -0.01894 17 5 C 1S 0.01807 0.32673 -0.04901 0.17465 -0.38235 18 1PX 0.00965 0.01726 0.00023 -0.15220 -0.03733 19 1PY -0.00713 -0.11650 0.01664 -0.06352 0.00332 20 1PZ -0.00276 -0.00813 0.00171 0.06944 0.01755 21 6 C 1S 0.00848 0.29617 -0.04783 0.38778 -0.17280 22 1PX 0.00569 0.09896 -0.01417 0.03796 -0.07634 23 1PY -0.00162 -0.04479 0.00723 -0.06445 -0.11989 24 1PZ -0.00227 -0.04782 0.00738 -0.01980 0.03669 25 7 H 1S 0.02307 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 28 10 C 1S 0.06747 0.19937 -0.05041 -0.31641 0.30272 29 1PX 0.00850 -0.08852 -0.00021 0.05476 -0.09978 30 1PY 0.02723 0.06521 -0.01343 -0.07969 -0.00182 31 1PZ 0.01847 0.02933 0.00668 -0.00867 0.03427 32 11 C 1S 0.06751 0.19936 -0.05042 -0.31640 -0.30271 33 1PX 0.00850 -0.08853 -0.00022 0.05478 0.09978 34 1PY -0.02723 -0.06518 0.01343 0.07967 -0.00186 35 1PZ 0.01850 0.02936 0.00667 -0.00871 -0.03428 36 12 H 1S 0.00608 0.09960 -0.01538 0.04585 -0.17473 37 13 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 38 14 S 1S 0.63389 -0.02778 -0.00743 -0.02250 0.00001 39 1PX 0.15142 -0.12078 -0.30235 0.09625 0.00002 40 1PY 0.00013 -0.00001 0.00007 0.00002 -0.04854 41 1PZ 0.14321 0.00139 0.36664 0.07499 0.00002 42 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 43 1D+1 -0.07306 0.01519 0.00929 -0.01605 0.00000 44 1D-1 0.00003 0.00000 0.00004 0.00000 0.00366 45 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 46 1D-2 0.00000 0.00000 -0.00002 0.00000 0.00448 47 15 H 1S 0.02309 0.06507 -0.01686 -0.10628 -0.14077 48 16 H 1S 0.03845 0.06965 -0.03631 -0.14305 -0.09383 49 17 H 1S 0.03843 0.06966 -0.03630 -0.14306 0.09384 50 18 O 1S 0.42850 -0.15836 -0.57015 0.08783 0.00002 51 1PX -0.22783 0.04864 0.17944 -0.00867 0.00000 52 1PY -0.00001 0.00001 0.00003 0.00000 -0.01147 53 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00001 54 19 O 1S 0.44563 0.02139 0.58785 0.06688 0.00002 55 1PX 0.09695 -0.01912 0.02875 0.02637 0.00001 56 1PY -0.00008 0.00000 -0.00008 -0.00001 -0.01148 57 1PZ -0.24612 -0.00876 -0.18223 -0.00623 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 -0.28036 0.29490 -0.10219 0.24445 -0.03377 2 1PX -0.06405 -0.15312 0.10910 -0.06760 0.05674 3 1PY 0.18574 0.11619 -0.20264 -0.15082 -0.03130 4 1PZ 0.03181 0.07637 -0.05052 0.03388 -0.02280 5 2 C 1S -0.28201 -0.18682 0.29077 -0.12659 0.03960 6 1PX 0.16702 -0.14969 -0.01810 -0.26165 -0.01093 7 1PY -0.01302 -0.01750 -0.19786 0.01178 0.01227 8 1PZ -0.07693 0.07986 0.01357 0.13105 0.01560 9 3 C 1S 0.13119 -0.19807 -0.20640 -0.21133 -0.02961 10 1PX 0.15857 0.21369 -0.04187 0.13359 -0.03349 11 1PY -0.08669 -0.07076 -0.31042 0.12600 0.04757 12 1PZ -0.05864 -0.08260 0.03369 -0.06278 0.05925 13 4 C 1S -0.13120 -0.19806 -0.20640 0.21134 -0.02951 14 1PX -0.15858 0.21371 -0.04179 -0.13355 -0.03357 15 1PY -0.08663 0.07069 0.31045 0.12607 -0.04748 16 1PZ 0.05868 -0.08263 0.03359 0.06272 0.05931 17 5 C 1S 0.28200 -0.18682 0.29078 0.12657 0.03967 18 1PX -0.16703 -0.14967 -0.01805 0.26165 -0.01080 19 1PY -0.01295 0.01757 0.19787 0.01168 -0.01226 20 1PZ 0.07694 0.07986 0.01351 -0.13106 0.01554 21 6 C 1S 0.28038 0.29489 -0.10219 -0.24443 -0.03390 22 1PX 0.06410 -0.15316 0.10915 0.06753 0.05678 23 1PY 0.18571 -0.11614 0.20260 -0.15087 0.03121 24 1PZ -0.03187 0.07641 -0.05058 -0.03383 -0.02283 25 7 H 1S 0.16442 0.13489 0.18090 0.15852 -0.06265 26 8 H 1S -0.13796 0.18817 -0.05354 0.19401 -0.03992 27 9 H 1S -0.11676 -0.07304 0.24978 -0.06685 0.00923 28 10 C 1S 0.35980 0.28077 0.16838 0.24342 -0.08824 29 1PX -0.03077 0.10641 0.06142 0.20054 0.06999 30 1PY -0.00315 -0.01006 -0.17414 -0.06887 0.05496 31 1PZ 0.00223 -0.04934 -0.01180 -0.08762 0.04778 32 11 C 1S -0.35978 0.28078 0.16838 -0.24338 -0.08839 33 1PX 0.03078 0.10641 0.06146 -0.20057 0.06989 34 1PY -0.00315 0.01001 0.17412 -0.06876 -0.05500 35 1PZ -0.00224 -0.04934 -0.01186 0.08763 0.04786 36 12 H 1S 0.11675 -0.07305 0.24978 0.06684 0.00926 37 13 H 1S 0.13797 0.18816 -0.05354 -0.19400 -0.04003 38 14 S 1S 0.00001 0.09478 0.00698 -0.00013 0.50448 39 1PX 0.00002 -0.08007 0.00409 0.00003 -0.06770 40 1PY -0.06997 -0.00001 0.00001 -0.09161 -0.00008 41 1PZ 0.00003 -0.07203 -0.00409 0.00005 -0.05752 42 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 43 1D+1 -0.00001 0.01224 0.00061 -0.00001 0.00939 44 1D-1 0.00591 0.00000 0.00000 0.00685 0.00000 45 1D+2 0.00000 -0.01093 -0.00657 0.00001 -0.00920 46 1D-2 0.00545 0.00000 0.00000 0.00140 0.00000 47 15 H 1S -0.16441 0.13489 0.18090 -0.15848 -0.06274 48 16 H 1S -0.14828 0.19272 0.08305 -0.20662 -0.02095 49 17 H 1S 0.14829 0.19273 0.08304 0.20664 -0.02082 50 18 O 1S 0.00003 -0.12085 -0.02813 0.00015 -0.49636 51 1PX 0.00000 -0.02792 -0.00614 0.00009 -0.26852 52 1PY -0.02048 0.00000 0.00001 -0.04505 -0.00006 53 1PZ 0.00001 -0.02671 -0.00337 0.00000 0.09321 54 19 O 1S 0.00001 -0.06138 0.00524 0.00013 -0.49784 55 1PX 0.00001 -0.01718 0.00462 -0.00001 0.05775 56 1PY -0.01825 0.00000 0.00001 -0.03524 -0.00012 57 1PZ 0.00001 -0.02297 0.00206 0.00009 -0.28197 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 -0.03379 0.02860 0.19131 -0.01649 -0.00970 2 1PX 0.29623 -0.09764 -0.13513 -0.17961 -0.05664 3 1PY 0.14643 0.28810 -0.08706 -0.01953 -0.00562 4 1PZ 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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 1.51517 52 1PY 0.00000 1.64441 53 1PZ 0.00000 0.00000 1.63911 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.66810 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 1.63617 57 1PZ 0.00000 1.46482 Gross orbital populations: 1 1 1 C 1S 1.10810 2 1PX 1.03478 3 1PY 0.99096 4 1PZ 0.99169 5 2 C 1S 1.11069 6 1PX 0.98470 7 1PY 1.07192 8 1PZ 1.00484 9 3 C 1S 1.08973 10 1PX 0.94270 11 1PY 0.95306 12 1PZ 0.96336 13 4 C 1S 1.08973 14 1PX 0.94267 15 1PY 0.95305 16 1PZ 0.96330 17 5 C 1S 1.11069 18 1PX 0.98471 19 1PY 1.07192 20 1PZ 1.00486 21 6 C 1S 1.10810 22 1PX 1.03475 23 1PY 0.99099 24 1PZ 0.99165 25 7 H 1S 0.83412 26 8 H 1S 0.84977 27 9 H 1S 0.84452 28 10 C 1S 1.13338 29 1PX 1.05871 30 1PY 1.13169 31 1PZ 1.08879 32 11 C 1S 1.13338 33 1PX 1.05873 34 1PY 1.13176 35 1PZ 1.08882 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 S 1S 1.80178 39 1PX 0.81610 40 1PY 0.75529 41 1PZ 0.80753 42 1D 0 0.10734 43 1D+1 0.20229 44 1D-1 0.05505 45 1D+2 0.06772 46 1D-2 0.04651 47 15 H 1S 0.83411 48 16 H 1S 0.82429 49 17 H 1S 0.82431 50 18 O 1S 1.87419 51 1PX 1.51517 52 1PY 1.64441 53 1PZ 1.63911 54 19 O 1S 1.87481 55 1PX 1.66810 56 1PY 1.63617 57 1PZ 1.46482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125532 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948749 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172189 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125492 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849772 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.659612 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834109 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824287 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824306 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672874 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643906 Mulliken charges: 1 1 C -0.125532 2 C -0.172149 3 C 0.051152 4 C 0.051251 5 C -0.172189 6 C -0.125492 7 H 0.165877 8 H 0.150228 9 H 0.155483 10 C -0.412571 11 C -0.412680 12 H 0.155490 13 H 0.150226 14 S 1.340388 15 H 0.165891 16 H 0.175713 17 H 0.175694 18 O -0.672874 19 O -0.643906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024696 2 C -0.016666 3 C 0.051152 4 C 0.051251 5 C -0.016700 6 C 0.024734 10 C -0.070999 11 C -0.071076 14 S 1.340388 18 O -0.672874 19 O -0.643906 APT charges: 1 1 C -0.161629 2 C -0.166409 3 C -0.082128 4 C -0.081871 5 C -0.166518 6 C -0.161499 7 H 0.220273 8 H 0.190465 9 H 0.179003 10 C -0.264517 11 C -0.264830 12 H 0.179006 13 H 0.190461 14 S 1.671539 15 H 0.220288 16 H 0.123286 17 H 0.123240 18 O -0.955828 19 O -0.792394 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028836 2 C 0.012595 3 C -0.082128 4 C -0.081871 5 C 0.012488 6 C 0.028962 10 C 0.078996 11 C 0.078744 14 S 1.671539 18 O -0.955828 19 O -0.792394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= -0.0019 Z= -1.9530 Tot= 3.7679 N-N= 3.377129131806D+02 E-N=-6.035246840296D+02 KE=-3.434128278525D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911283 2 O -1.109519 -1.101019 3 O -1.091790 -0.871274 4 O -1.031675 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859477 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731250 -0.607864 11 O -0.640870 -0.624417 12 O -0.619890 -0.575841 13 O -0.601198 -0.606868 14 O -0.554957 -0.472075 15 O -0.552546 -0.403006 16 O -0.541595 -0.426806 17 O -0.537175 -0.519995 18 O -0.532717 -0.426758 19 O -0.521923 -0.533828 20 O -0.512253 -0.481292 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268671 26 O -0.415216 -0.381819 27 O -0.398902 -0.404880 28 O -0.329450 -0.290700 29 O -0.329426 -0.353565 30 V -0.054840 -0.293512 31 V -0.015583 -0.176832 32 V 0.016251 -0.263526 33 V 0.027783 -0.230585 34 V 0.046743 -0.097460 35 V 0.082052 -0.238587 36 V 0.102043 -0.037334 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148557 -0.229274 40 V 0.159655 -0.195998 41 V 0.169936 -0.217926 42 V 0.175799 -0.197582 43 V 0.183566 -0.207583 44 V 0.196615 -0.235346 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244157 48 V 0.208171 -0.268416 49 V 0.213879 -0.230415 50 V 0.215101 -0.230320 51 V 0.215318 -0.232411 52 V 0.220597 -0.224937 53 V 0.289539 -0.077377 54 V 0.292945 -0.123734 55 V 0.301231 -0.085607 56 V 0.302118 -0.106763 57 V 0.337426 -0.036236 Total kinetic energy from orbitals=-3.434128278525D+01 Exact polarizability: 160.779 0.002 107.372 -19.757 0.000 61.763 Approx polarizability: 131.065 -0.004 83.334 -27.281 0.001 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 --- -486.6340 -1.6547 -1.5767 -0.0578 -0.0181 0.7697 Low frequencies --- 1.9018 73.6269 77.7246 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2167437 77.6773743 29.4644059 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 -- -486.6340 73.6269 77.7246 Red. masses -- 5.9713 7.6313 6.2085 Frc consts -- 0.8331 0.0244 0.0221 IR Inten -- 10.2077 3.4697 1.5947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.06 0.04 0.13 2 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 3 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 4 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 5 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 6 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 7 1 0.27 0.20 0.38 0.05 0.01 -0.17 0.10 0.08 0.10 8 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 9 1 0.02 0.02 -0.02 0.09 0.00 0.00 0.20 0.05 0.39 10 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 11 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 12 1 0.02 -0.02 -0.02 0.08 0.00 -0.01 -0.20 0.05 -0.39 13 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 14 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 15 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 16 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 17 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.04 18 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9686 149.9248 165.3640 Red. masses -- 6.5247 10.1521 4.0965 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4889 4.9902 16.5003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 2 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 3 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 4 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 5 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 6 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 7 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 8 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 11 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 14 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 15 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 16 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 17 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 18 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6262 241.4300 287.6752 Red. masses -- 5.2897 13.2167 3.8465 Frc consts -- 0.1615 0.4539 0.1876 IR Inten -- 5.2503 83.8169 24.9377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 2 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 3 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 4 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 5 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 6 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 7 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 8 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 11 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 12 1 0.24 0.00 0.38 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 14 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 15 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 16 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 17 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 18 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 19 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 10 11 12 A A A Frequencies -- 366.2178 410.2184 442.5072 Red. masses -- 3.6327 2.5420 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4846 0.5060 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.06 -0.08 0.09 0.07 0.07 0.14 2 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 3 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 4 6 -0.05 0.00 0.04 0.03 0.14 0.06 0.01 -0.10 0.08 5 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 6 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 7 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 8 1 -0.03 0.00 0.04 0.19 -0.14 0.29 0.22 0.10 0.49 9 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 11 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 12 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 14 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 16 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 17 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 0.10 0.13 0.04 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2733 486.3372 558.3643 Red. masses -- 2.9831 4.8320 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1065 0.3610 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 2 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 3 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 4 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 5 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 6 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 7 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 8 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 11 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 14 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 17 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 18 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2494 729.4183 741.3071 Red. masses -- 3.1353 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3453 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 2 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 3 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 5 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 6 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 7 1 0.02 -0.06 -0.17 0.19 0.10 0.38 0.22 0.13 0.45 8 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 9 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 10 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 11 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 12 1 0.20 0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 13 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 14 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 15 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 16 1 0.16 0.06 0.12 -0.27 0.15 -0.31 0.28 -0.17 0.34 17 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0133 820.6282 859.5195 Red. masses -- 1.2593 5.6166 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9786 2.3842 6.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 2 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 3 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 4 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 5 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 6 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 7 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 8 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 11 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 14 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 16 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 17 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3093 944.5311 955.8845 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6592 7.1880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 2 6 -0.03 0.03 -0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 3 6 0.03 0.00 0.06 0.02 0.01 0.01 0.04 0.02 0.05 4 6 -0.03 0.00 -0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 5 6 0.03 0.03 0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 6 6 0.03 -0.01 0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 7 1 0.11 -0.02 -0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 8 1 0.16 -0.03 0.31 0.04 0.04 0.22 0.03 0.14 0.20 9 1 0.27 0.03 0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.11 10 6 -0.01 -0.03 0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 11 6 0.01 -0.03 -0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 12 1 -0.27 0.03 -0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.12 13 1 -0.16 -0.03 -0.31 0.04 -0.04 0.22 -0.02 0.14 -0.20 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.11 -0.02 0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 16 1 0.14 0.08 0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 17 1 -0.14 0.08 -0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 18 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6684 976.2084 985.6464 Red. masses -- 1.6688 2.9045 1.6946 Frc consts -- 0.8998 1.6308 0.9700 IR Inten -- 21.3105 194.9270 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 2 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 3 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 5 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 6 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 7 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 8 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 11 6 0.04 0.00 -0.02 0.03 0.05 0.05 0.01 -0.01 -0.01 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 14 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 15 1 -0.18 0.05 -0.08 -0.02 0.15 -0.39 -0.06 0.00 0.02 16 1 -0.04 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 17 1 -0.03 -0.22 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 18 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 19 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1392 1049.1233 1103.5140 Red. masses -- 1.7312 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3622 2.1915 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 -0.03 2 6 0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 0.06 0.01 3 6 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 0.01 4 6 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 0.01 5 6 0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 -0.03 7 1 0.25 0.15 0.36 0.29 0.11 0.31 -0.04 0.01 0.03 8 1 0.02 -0.05 -0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 9 1 0.09 0.03 0.05 0.03 0.01 0.01 -0.53 0.06 0.27 10 6 -0.07 0.02 -0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 11 6 -0.07 -0.02 -0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 12 1 0.09 -0.03 0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 13 1 0.02 0.05 -0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 14 16 -0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.25 -0.14 0.35 -0.29 0.11 -0.31 -0.04 -0.01 0.03 16 1 0.30 -0.19 0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 17 1 0.30 0.19 0.35 0.32 0.22 0.38 0.05 -0.03 0.02 18 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0148 1193.3603 1223.2021 Red. masses -- 1.3488 1.0583 17.7473 Frc consts -- 1.0786 0.8880 15.6452 IR Inten -- 11.2419 1.5614 220.8429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 3 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 4 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 8 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 11 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 12 1 -0.30 -0.05 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 15 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 16 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 17 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8132 1304.7029 1314.1200 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4123 56.0292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 2 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 3 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 4 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 5 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 7 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 8 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 9 1 0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 11 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 16 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 17 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 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 -- 1354.7712 1381.9429 1449.3214 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2276 IR Inten -- 0.1101 1.9050 28.9091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.02 0.02 0.15 -0.01 0.03 0.17 -0.02 2 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 -0.19 -0.11 0.10 3 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 0.17 0.36 -0.08 4 6 -0.06 0.08 0.04 -0.05 0.07 0.02 0.17 -0.36 -0.08 5 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 -0.19 0.11 0.10 6 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 0.03 -0.17 -0.02 7 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 0.26 0.03 -0.10 8 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 0.22 -0.31 -0.11 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 -0.02 -0.04 0.00 10 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 -0.04 -0.02 0.02 11 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 -0.04 0.02 0.02 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 -0.02 0.04 0.00 13 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 0.22 0.31 -0.11 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 0.26 -0.03 -0.10 16 1 0.10 0.31 0.02 -0.01 -0.21 0.01 -0.02 -0.07 0.02 17 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 -0.02 0.07 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4073 1640.6188 1652.0069 Red. masses -- 7.0151 9.5787 9.8628 Frc consts -- 9.7059 15.1905 15.8590 IR Inten -- 73.3568 3.5658 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.04 -0.08 0.05 0.04 -0.28 0.32 0.14 2 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 3 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 4 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.14 0.06 -0.05 5 6 -0.16 -0.05 0.07 0.00 -0.05 0.01 0.29 0.21 -0.14 6 6 0.08 0.02 -0.04 0.08 0.05 -0.04 -0.28 -0.32 0.14 7 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 8 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 9 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 10 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 11 6 -0.17 -0.19 0.11 0.31 0.19 -0.11 -0.13 -0.07 0.05 12 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 13 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 14 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.06 -0.03 16 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 17 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2791 2698.7289 2702.1294 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4876 17.2374 90.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 8 1 0.03 0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 6 -0.01 0.02 0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 11 6 0.01 0.02 -0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 12 1 -0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.03 0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 16 1 0.01 0.00 0.02 0.39 -0.15 -0.42 -0.38 0.14 0.41 17 1 -0.01 0.00 -0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 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 -- 2744.0360 2748.4201 2753.7115 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4746 53.1565 58.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 8 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 16 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 17 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 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 -- 2761.0169 2761.6566 2770.5892 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0773 249.3701 21.1448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 6 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 7 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 8 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 11 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 16 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 17 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.008892574.008062756.76380 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 -0.00004 Z 0.02126 0.00004 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): 2.00525 0.70114 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55386 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.83 140.95 215.71 237.92 (Kelvin) 327.50 347.36 413.90 526.91 590.21 636.67 646.40 699.73 803.36 1019.01 1049.47 1066.57 1169.74 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.45 1587.71 1676.19 1716.98 1759.91 1825.54 1877.17 1890.72 1949.21 1988.31 2085.25 2204.79 2360.48 2376.87 2488.04 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= 0.141998 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= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 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 1.362 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 0.188652D-43 -43.724339 -100.679012 Total V=0 0.613750D+17 16.787991 38.655779 Vib (Bot) 0.243597D-57 -57.613328 -132.659590 Vib (Bot) 1 0.279978D+01 0.447124 1.029540 Vib (Bot) 2 0.265058D+01 0.423341 0.974778 Vib (Bot) 3 0.209565D+01 0.321318 0.739862 Vib (Bot) 4 0.135250D+01 0.131137 0.301955 Vib (Bot) 5 0.122050D+01 0.086538 0.199262 Vib (Bot) 6 0.866166D+00 -0.062399 -0.143679 Vib (Bot) 7 0.811634D+00 -0.090640 -0.208706 Vib (Bot) 8 0.665594D+00 -0.176790 -0.407075 Vib (Bot) 9 0.498412D+00 -0.302411 -0.696327 Vib (Bot) 10 0.431217D+00 -0.365304 -0.841143 Vib (Bot) 11 0.389882D+00 -0.409067 -0.941911 Vib (Bot) 12 0.381924D+00 -0.418023 -0.962533 Vib (Bot) 13 0.342016D+00 -0.465954 -1.072898 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792506D+03 2.899003 6.675201 Vib (V=0) 1 0.334407D+01 0.524276 1.207190 Vib (V=0) 2 0.319733D+01 0.504787 1.162315 Vib (V=0) 3 0.265447D+01 0.423978 0.976244 Vib (V=0) 4 0.194196D+01 0.288241 0.663699 Vib (V=0) 5 0.181895D+01 0.259820 0.598258 Vib (V=0) 6 0.150012D+01 0.176126 0.405546 Vib (V=0) 7 0.145328D+01 0.162350 0.373825 Vib (V=0) 8 0.133248D+01 0.124659 0.287039 Vib (V=0) 9 0.120599D+01 0.081342 0.187297 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125787 Vib (V=0) 12 0.112918D+01 0.052763 0.121491 Vib (V=0) 13 0.110578D+01 0.043671 0.100555 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 0.904637D+06 5.956475 13.715289 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001087 -0.000001833 -0.000000627 2 6 -0.000001289 0.000000209 0.000002557 3 6 0.000006535 -0.000002649 -0.000003914 4 6 -0.000002287 0.000002031 -0.000002795 5 6 -0.000001107 -0.000000699 0.000000176 6 6 0.000000755 0.000001556 -0.000000414 7 1 0.000000219 0.000000385 0.000001289 8 1 -0.000000129 -0.000000016 -0.000000137 9 1 -0.000000141 -0.000000051 -0.000000515 10 6 -0.000009537 0.000000765 -0.000001038 11 6 -0.000003382 -0.000000103 0.000001207 12 1 -0.000000042 0.000000160 -0.000000097 13 1 0.000000011 0.000000050 0.000000318 14 16 0.000007614 0.000008509 0.000001018 15 1 -0.000001912 0.000001723 -0.000000886 16 1 0.000000070 -0.000000718 0.000001953 17 1 0.000001628 -0.000000286 0.000000631 18 8 0.000004638 -0.000005296 -0.000002362 19 8 -0.000002731 -0.000003736 0.000003639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009537 RMS 0.000002792 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006229 RMS 0.000001632 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 --- -0.04101 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01999 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07903 0.10307 Eigenvalues --- 0.10515 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55778 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R16 D22 D29 D19 1 -0.52915 -0.52907 -0.29145 0.29145 -0.24290 D32 R19 R20 A29 R9 1 0.24288 -0.11454 -0.11453 0.10809 0.09882 Angle between quadratic step and forces= 58.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012132 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 0.00000 0.00000 0.00000 0.00000 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47508 0.00000 0.00000 -0.00024 -0.00024 4.47484 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R16 4.47471 0.00001 0.00000 0.00013 0.00013 4.47484 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R19 4.68536 0.00000 0.00000 -0.00009 -0.00009 4.68526 R20 4.68533 0.00000 0.00000 -0.00006 -0.00006 4.68526 R21 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A9 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A12 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59432 0.00000 0.00000 0.00008 0.00008 1.59440 A21 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97798 0.00000 0.00000 -0.00009 -0.00009 1.97789 A23 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 1.59437 0.00000 0.00000 0.00003 0.00003 1.59440 A25 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97779 0.00000 0.00000 0.00009 0.00009 1.97789 A28 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A31 1.86953 0.00000 0.00000 -0.00012 -0.00012 1.86940 A32 1.98253 0.00000 0.00000 -0.00011 -0.00011 1.98242 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.86919 0.00000 0.00000 0.00021 0.00021 1.86940 A35 1.98239 0.00000 0.00000 0.00003 0.00003 1.98242 A36 0.91237 0.00000 0.00000 0.00005 0.00005 0.91243 A37 1.47350 0.00000 0.00000 0.00015 0.00015 1.47366 A38 2.43122 0.00000 0.00000 0.00003 0.00003 2.43125 A39 1.47374 0.00000 0.00000 -0.00009 -0.00009 1.47366 A40 2.43135 0.00000 0.00000 -0.00010 -0.00010 2.43125 A41 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D3 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D4 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D7 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02531 0.00000 0.00000 0.00004 0.00004 0.02534 D10 2.98481 0.00000 0.00000 0.00002 0.00002 2.98483 D11 -3.13343 0.00000 0.00000 0.00002 0.00002 -3.13341 D12 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D13 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D14 2.96252 0.00000 0.00000 -0.00008 -0.00008 2.96244 D15 -2.96241 0.00000 0.00000 -0.00003 -0.00003 -2.96244 D16 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D17 -0.09460 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D18 -2.16302 0.00000 0.00000 0.00004 0.00004 -2.16298 D19 2.68419 0.00000 0.00000 -0.00011 -0.00011 2.68408 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 0.79320 0.00000 0.00000 0.00002 0.00002 0.79322 D22 -0.64277 0.00000 0.00000 -0.00013 -0.00013 -0.64290 D23 -0.02539 0.00000 0.00000 0.00004 0.00004 -0.02534 D24 3.13337 0.00000 0.00000 0.00004 0.00004 3.13341 D25 -2.98490 0.00000 0.00000 0.00007 0.00007 -2.98483 D26 0.17385 0.00000 0.00000 0.00006 0.00006 0.17392 D27 -0.79336 0.00000 0.00000 0.00014 0.00014 -0.79322 D28 -2.86158 0.00000 0.00000 0.00001 0.00001 -2.86157 D29 0.64287 0.00000 0.00000 0.00003 0.00003 0.64290 D30 2.16286 0.00000 0.00000 0.00011 0.00011 2.16298 D31 0.09464 0.00000 0.00000 -0.00001 -0.00001 0.09463 D32 -2.68409 0.00000 0.00000 0.00001 0.00001 -2.68408 D33 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D34 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D35 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 -0.87979 0.00000 0.00000 0.00005 0.00005 -0.87973 D38 -1.34685 0.00000 0.00000 0.00005 0.00005 -1.34680 D39 -2.68131 0.00000 0.00000 -0.00020 -0.00020 -2.68151 D40 1.02164 0.00000 0.00000 0.00011 0.00011 1.02176 D41 -3.06239 0.00000 0.00000 0.00006 0.00006 -3.06233 D42 2.75373 0.00000 0.00000 0.00006 0.00006 2.75379 D43 1.41927 0.00000 0.00000 -0.00020 -0.00020 1.41907 D44 -1.16096 0.00000 0.00000 0.00012 0.00012 -1.16084 D45 0.87980 0.00000 0.00000 -0.00007 -0.00007 0.87973 D46 1.34686 0.00000 0.00000 -0.00006 -0.00006 1.34680 D47 2.68176 0.00000 0.00000 -0.00025 -0.00025 2.68151 D48 -1.02181 0.00000 0.00000 0.00005 0.00005 -1.02176 D49 3.06238 0.00000 0.00000 -0.00005 -0.00005 3.06233 D50 -2.75375 0.00000 0.00000 -0.00003 -0.00003 -2.75379 D51 -1.41885 0.00000 0.00000 -0.00022 -0.00022 -1.41907 D52 1.16077 0.00000 0.00000 0.00007 0.00007 1.16084 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-3.520118D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3681 -DE/DX = 0.0 ! ! R15 R(10,17) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 2.3679 -DE/DX = 0.0 ! ! R17 R(11,15) 1.084 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(14,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(14,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.412 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4377 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1428 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9777 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3824 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8135 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.814 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3821 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4121 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1427 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4377 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5944 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6234 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1933 -DE/DX = 0.0 ! ! A20 A(3,10,14) 91.348 -DE/DX = 0.0 ! ! A21 A(3,10,17) 124.1538 -DE/DX = 0.0 ! ! A22 A(7,10,14) 113.3299 -DE/DX = 0.0 ! ! A23 A(7,10,17) 111.7798 -DE/DX = 0.0 ! ! A24 A(4,11,14) 91.3508 -DE/DX = 0.0 ! ! A25 A(4,11,15) 121.1937 -DE/DX = 0.0 ! ! A26 A(4,11,16) 124.1537 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.3192 -DE/DX = 0.0 ! ! A28 A(15,11,16) 111.7787 -DE/DX = 0.0 ! ! A29 A(10,14,11) 73.28 -DE/DX = 0.0 ! ! A30 A(10,14,16) 67.9854 -DE/DX = 0.0 ! ! A31 A(10,14,18) 107.116 -DE/DX = 0.0 ! ! A32 A(10,14,19) 113.5905 -DE/DX = 0.0 ! ! A33 A(11,14,17) 67.9863 -DE/DX = 0.0 ! ! A34 A(11,14,18) 107.0969 -DE/DX = 0.0 ! ! A35 A(11,14,19) 113.5824 -DE/DX = 0.0 ! ! A36 A(16,14,17) 52.2752 -DE/DX = 0.0 ! ! A37 A(16,14,18) 84.4256 -DE/DX = 0.0 ! ! A38 A(16,14,19) 139.2987 -DE/DX = 0.0 ! ! A39 A(17,14,18) 84.4394 -DE/DX = 0.0 ! ! A40 A(17,14,19) 139.3064 -DE/DX = 0.0 ! ! A41 A(18,14,19) 128.5829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4895 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5347 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8023 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1734 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0006 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.719 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7198 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4499 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.0173 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5321 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.9648 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0031 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7401 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7336 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0033 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4204 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -123.9318 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 153.7928 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.9586 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 45.4472 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -36.8282 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4545 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5286 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0221 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9611 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -45.4562 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -163.9566 -DE/DX = 0.0 ! ! D29 D(3,4,11,16) 36.8338 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 123.923 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 5.4226 -DE/DX = 0.0 ! ! D32 D(5,4,11,16) -153.787 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4903 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.801 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5351 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1736 -DE/DX = 0.0 ! ! D37 D(3,10,14,11) -50.408 -DE/DX = 0.0 ! ! D38 D(3,10,14,16) -77.1688 -DE/DX = 0.0 ! ! D39 D(3,10,14,18) -153.6277 -DE/DX = 0.0 ! ! D40 D(3,10,14,19) 58.5358 -DE/DX = 0.0 ! ! D41 D(7,10,14,11) -175.4621 -DE/DX = 0.0 ! ! D42 D(7,10,14,16) 157.7771 -DE/DX = 0.0 ! ! D43 D(7,10,14,18) 81.3182 -DE/DX = 0.0 ! ! D44 D(7,10,14,19) -66.5182 -DE/DX = 0.0 ! ! D45 D(4,11,14,10) 50.4089 -DE/DX = 0.0 ! ! D46 D(4,11,14,17) 77.1691 -DE/DX = 0.0 ! ! D47 D(4,11,14,18) 153.6537 -DE/DX = 0.0 ! ! D48 D(4,11,14,19) -58.5452 -DE/DX = 0.0 ! ! D49 D(15,11,14,10) 175.4613 -DE/DX = 0.0 ! ! D50 D(15,11,14,17) -157.7785 -DE/DX = 0.0 ! ! D51 D(15,11,14,18) -81.2939 -DE/DX = 0.0 ! ! D52 D(15,11,14,19) 66.5072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C8H8O2S1|HYT215|02-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.1053095329,-0.0877497614,-0.0247062154|C, -1.0442689423,-0.7080371565,-0.594989235|C,0.0817974092,0.0485045211,- 1.1273032026|C,0.0512988246,1.5024955964,-1.000274303|C,-1.1033033714, 2.1077799016,-0.3489189629|C,-2.1355415189,1.3544218891,0.1013288966|H ,1.3744301457,-1.6432353166,-1.3992934863|H,-2.9576617447,-0.648861140 3,0.3570441927|H,-1.0037771372,-1.7930139505,-0.6901101172|C,1.2340860 617,-0.5774139201,-1.5385404709|C,1.1750125769,2.2376404036,-1.2926655 503|H,-1.1083214363,3.1935477905,-0.2543378045|H,-3.0090991412,1.80490 24553,0.5714872889|S,2.541250236,0.7406393516,-0.0681651891|H,1.271408 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