Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8044. 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=H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.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 0.77646 -0.71268 -0.00003 C 0.76816 0.70342 -0.00003 C 1.99601 1.39298 0. C 3.21062 0.70858 0.00002 C 3.21881 -0.68948 0.00002 C 2.01225 -1.38791 0. C -0.43797 -1.53672 -0.00005 C -0.4562 1.51551 -0.00005 H 1.99375 2.48291 0. H 4.14794 1.26189 0.00004 H 4.16249 -1.23193 0.00004 H 2.0222 -2.47792 0. H -0.62987 -2.10566 -0.90242 H -0.64285 2.08969 -0.90162 H -0.62985 -2.10573 0.90229 H -0.64283 2.08976 0.90147 S -2.05199 0.00109 0.00002 O -2.71733 0.00109 1.25947 O -2.71742 0.00109 -1.25939 Add virtual bond connecting atoms S17 and C7 Dist= 4.21D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4161 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4082 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4676 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4082 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4692 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3942 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3981 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3941 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.2293 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.2 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4244 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9879 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8226 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.1895 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9823 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8912 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1264 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.2817 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.1993 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.5191 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7356 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.0458 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2186 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7291 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2269 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.0441 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.2834 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.1752 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.5413 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 116.1834 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 116.1832 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 102.2266 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.7175 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 103.5286 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 103.5288 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 115.8398 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 115.8398 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 102.9434 calculate D2E/DX2 analytically ! ! A28 A(14,8,16) 112.3774 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 103.8584 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 103.8588 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 87.1162 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 109.7675 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 109.7674 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 109.8063 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 109.806 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 124.3031 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9998 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 111.9156 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -111.9205 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0023 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -68.0845 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 68.0794 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9976 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -112.6021 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 112.6077 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0026 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 67.398 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -67.3922 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9974 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9999 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -180.0 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0028 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -110.0211 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 110.0262 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.0956 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 128.8806 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) -11.0721 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,8) 121.1011 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,18) 11.0772 calculate D2E/DX2 analytically ! ! D45 D(15,7,17,19) -128.8754 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0028 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 109.9827 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -109.9882 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.1503 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -128.8641 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) 11.1649 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) -121.1561 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -11.1706 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) 128.8585 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776461 -0.712680 -0.000026 2 6 0 0.768157 0.703419 -0.000026 3 6 0 1.996013 1.392976 -0.000001 4 6 0 3.210624 0.708578 0.000021 5 6 0 3.218813 -0.689477 0.000020 6 6 0 2.012247 -1.387905 -0.000003 7 6 0 -0.437968 -1.536722 -0.000046 8 6 0 -0.456204 1.515505 -0.000050 9 1 0 1.993748 2.482914 0.000000 10 1 0 4.147939 1.261894 0.000039 11 1 0 4.162495 -1.231927 0.000036 12 1 0 2.022203 -2.477915 -0.000003 13 1 0 -0.629865 -2.105664 -0.902419 14 1 0 -0.642846 2.089687 -0.901615 15 1 0 -0.629850 -2.105726 0.902291 16 1 0 -0.642832 2.089761 0.901471 17 16 0 -2.051991 0.001087 0.000015 18 8 0 -2.717329 0.001090 1.259471 19 8 0 -2.717421 0.001089 -1.259392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416123 0.000000 3 C 2.433330 1.408233 0.000000 4 C 2.818710 2.442472 1.394159 0.000000 5 C 2.442462 2.818843 2.414922 1.398079 0.000000 6 C 1.408224 2.433392 2.780928 2.414819 1.394132 7 C 1.467611 2.544203 3.808857 4.284110 3.753648 8 C 2.546423 1.469198 2.455276 3.754565 4.285755 9 H 3.419592 2.160712 1.089940 2.151524 3.400713 10 H 3.907148 3.425612 2.155915 1.088448 2.161278 11 H 3.425616 3.907313 3.403492 2.161393 1.088480 12 H 2.160539 3.419579 3.870980 3.400894 2.151833 13 H 2.175424 3.264924 4.466551 4.846000 4.199084 14 H 3.268112 2.173829 2.874351 4.191616 4.842428 15 H 2.175423 3.264949 4.466565 4.845992 4.199055 16 H 3.268144 2.173829 2.874311 4.191587 4.842425 17 S 2.917123 2.906287 4.280618 5.309959 5.315849 18 O 3.781847 3.772030 5.073382 6.101424 6.107445 19 O 3.781888 3.772072 5.073448 6.101506 6.107526 6 7 8 9 10 6 C 0.000000 7 C 2.454730 0.000000 8 C 3.810911 3.052281 0.000000 9 H 3.870863 4.697948 2.634036 0.000000 10 H 3.403324 5.372410 4.611123 2.476172 0.000000 11 H 2.155898 4.610549 5.374083 4.301570 2.493863 12 H 1.090055 2.634063 4.699990 4.960911 4.301735 13 H 2.882757 1.083880 3.735946 5.362159 5.914583 14 H 4.467222 3.742412 1.085053 2.814101 4.944678 15 H 2.882721 1.083880 3.735999 5.362184 5.914574 16 H 4.467243 3.742470 1.085053 2.814032 4.944637 17 S 4.295035 2.229333 2.200000 4.746311 6.326829 18 O 5.087678 3.024357 2.998755 5.471742 7.092792 19 O 5.087743 3.024355 2.998750 5.471804 7.092881 11 12 13 14 15 11 H 0.000000 12 H 2.476557 0.000000 13 H 4.954246 2.826020 0.000000 14 H 5.910786 5.364548 4.195371 0.000000 15 H 4.954206 2.825959 1.804710 4.566808 0.000000 16 H 5.910784 5.364581 4.566813 1.803086 4.195507 17 S 6.335626 4.769120 2.697263 2.675981 2.697267 18 O 7.102006 5.494989 3.670107 3.651850 2.987276 19 O 7.102093 5.495048 2.987261 2.965486 3.670081 16 17 18 19 16 H 0.000000 17 S 2.675988 0.000000 18 O 2.965510 1.424396 0.000000 19 O 3.651821 1.424396 2.518863 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776461 0.712680 -0.000026 2 6 0 -0.768157 -0.703419 -0.000026 3 6 0 -1.996013 -1.392976 -0.000001 4 6 0 -3.210624 -0.708578 0.000021 5 6 0 -3.218813 0.689477 0.000020 6 6 0 -2.012247 1.387905 -0.000003 7 6 0 0.437968 1.536722 -0.000046 8 6 0 0.456204 -1.515505 -0.000050 9 1 0 -1.993748 -2.482914 0.000000 10 1 0 -4.147939 -1.261894 0.000039 11 1 0 -4.162495 1.231927 0.000036 12 1 0 -2.022203 2.477915 -0.000003 13 1 0 0.629865 2.105664 -0.902419 14 1 0 0.642846 -2.089687 -0.901615 15 1 0 0.629850 2.105726 0.902291 16 1 0 0.642832 -2.089761 0.901471 17 16 0 2.051991 -0.001087 0.000015 18 8 0 2.717329 -0.001090 1.259471 19 8 0 2.717421 -0.001089 -1.259392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3686994 0.6071258 0.5389399 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.467298780845 1.346770268124 -0.000049261724 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.451606476890 -1.329269018822 -0.000049261724 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.771918038673 -2.632342917572 -0.000002018571 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -6.067200195434 -1.339018147242 0.000039555404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -6.082675180653 1.302922921364 0.000037665678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.802595888352 2.622760580365 -0.000005798023 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.827639426429 2.903983985683 -0.000087056247 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.862100511303 -2.863889139483 -0.000094615152 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.767637795015 -4.692027239368 -0.000000128845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.838468838589 -2.384633864198 0.000073570474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.865975724138 2.328004850054 0.000067901296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.821410015700 4.682580962344 -0.000005798023 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.190272194861 3.979128553638 -1.705324895957 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.214802783556 -3.948935867523 -1.703805556147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.190243848968 3.979245716658 1.705082753323 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.214776327391 -3.949075707257 1.703533177894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.877700888315 -0.002053848320 0.000028217047 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 5.135007494117 -0.002059508972 2.380055133467 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.135181348921 -0.002057619245 -2.379906102792 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 332.8604449930 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) = -0.938757331630E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 0.9997 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=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.10D-03 Max=6.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.88D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.54D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.24D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.10D-06 Max=2.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=5.23D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.19D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=3.13D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=7.55D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.54D-09 Max=2.76D-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 -- -1.19028 -1.10491 -1.10068 -1.00217 -0.98778 Alpha occ. eigenvalues -- -0.88936 -0.86004 -0.78180 -0.73896 -0.73443 Alpha occ. eigenvalues -- -0.63081 -0.58736 -0.58404 -0.58059 -0.55568 Alpha occ. eigenvalues -- -0.55056 -0.54418 -0.53796 -0.52392 -0.52359 Alpha occ. eigenvalues -- -0.47069 -0.46195 -0.45804 -0.45205 -0.45073 Alpha occ. eigenvalues -- -0.40886 -0.35928 -0.34906 -0.34797 Alpha virt. eigenvalues -- -0.05696 0.00422 0.00454 0.03110 0.07082 Alpha virt. eigenvalues -- 0.08863 0.10356 0.13284 0.14612 0.16035 Alpha virt. eigenvalues -- 0.17471 0.17528 0.17806 0.18388 0.19859 Alpha virt. eigenvalues -- 0.20090 0.20120 0.21013 0.21806 0.21942 Alpha virt. eigenvalues -- 0.22073 0.22214 0.22788 0.26446 0.27160 Alpha virt. eigenvalues -- 0.27214 0.29190 0.31354 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19028 -1.10491 -1.10068 -1.00217 -0.98778 1 1 C 1S 0.03088 0.39472 -0.00002 -0.31151 -0.30221 2 1PX 0.01928 -0.09336 0.00000 -0.15057 0.02863 3 1PY -0.00515 -0.06554 0.00000 0.04185 -0.21025 4 1PZ 0.00000 0.00000 0.00516 0.00000 0.00000 5 2 C 1S 0.03162 0.39551 -0.00002 -0.32580 0.28300 6 1PX 0.01987 -0.09410 0.00000 -0.14988 -0.03267 7 1PY 0.00481 0.06386 0.00000 -0.03315 -0.21428 8 1PZ 0.00000 0.00000 0.00531 0.00000 0.00000 9 3 C 1S 0.00474 0.35742 -0.00001 0.07717 0.39058 10 1PX 0.00586 0.01492 0.00000 -0.19288 0.05254 11 1PY 0.00210 0.13235 -0.00001 0.03846 0.00077 12 1PZ 0.00000 0.00000 0.00103 0.00000 0.00000 13 4 C 1S -0.00005 0.33774 -0.00001 0.37679 0.16700 14 1PX 0.00132 0.11694 0.00000 0.00311 0.07987 15 1PY 0.00031 0.06461 0.00000 0.08725 -0.11226 16 1PZ 0.00000 0.00000 0.00020 0.00000 0.00000 17 5 C 1S -0.00006 0.33753 -0.00001 0.38292 -0.14783 18 1PX 0.00130 0.11755 0.00000 0.00743 -0.07920 19 1PY -0.00030 -0.06341 0.00000 -0.08268 -0.11744 20 1PZ 0.00000 0.00000 0.00019 0.00000 0.00000 21 6 C 1S 0.00452 0.35660 -0.00001 0.09386 -0.38764 22 1PX 0.00566 0.01619 0.00000 -0.18892 -0.06296 23 1PY -0.00207 -0.13222 0.00001 -0.04059 -0.00076 24 1PZ 0.00000 0.00000 0.00100 0.00000 0.00000 25 7 C 1S 0.06134 0.13481 -0.00001 -0.30240 -0.30259 26 1PX 0.02985 -0.07440 0.00000 0.06663 0.09639 27 1PY -0.02927 -0.04651 0.00000 0.06784 0.00270 28 1PZ 0.00000 0.00000 0.01837 0.00000 0.00000 29 8 C 1S 0.06522 0.13616 -0.00001 -0.32023 0.28932 30 1PX 0.03177 -0.07508 0.00000 0.07141 -0.09223 31 1PY 0.03041 0.04556 0.00000 -0.06704 -0.00272 32 1PZ 0.00000 0.00000 0.01951 0.00000 0.00000 33 9 H 1S 0.00192 0.10583 0.00000 0.01388 0.17941 34 10 H 1S -0.00039 0.09597 0.00000 0.14872 0.07098 35 11 H 1S -0.00039 0.09588 0.00000 0.15125 -0.06303 36 12 H 1S 0.00177 0.10539 0.00000 0.02162 -0.17849 37 13 H 1S 0.02608 0.04848 -0.00950 -0.11800 -0.13286 38 14 H 1S 0.02762 0.04927 -0.01000 -0.12586 0.12842 39 15 H 1S 0.02608 0.04848 0.00949 -0.11800 -0.13286 40 16 H 1S 0.02762 0.04927 0.01000 -0.12586 0.12842 41 17 S 1S 0.62476 0.00082 0.00000 -0.05323 -0.00054 42 1PX 0.20202 -0.05148 -0.00001 0.13073 0.00075 43 1PY -0.00130 -0.00047 0.00000 0.00319 -0.05797 44 1PZ 0.00001 0.00002 0.46694 0.00001 0.00000 45 1D 0 0.08409 -0.00756 0.00001 0.01927 0.00004 46 1D+1 0.00000 0.00000 0.10035 0.00000 0.00000 47 1D-1 0.00000 0.00000 -0.00003 0.00000 0.00000 48 1D+2 0.02235 -0.00019 0.00000 0.00198 -0.00001 49 1D-2 0.00016 0.00011 0.00000 -0.00054 0.00710 50 18 O 1S 0.44387 -0.03349 0.58777 0.08722 0.00021 51 1PX -0.10608 -0.00217 -0.11918 0.01734 0.00014 52 1PY -0.00030 -0.00009 -0.00007 0.00077 -0.01433 53 1PZ -0.25226 0.01398 -0.16031 -0.02219 -0.00004 54 19 O 1S 0.44387 -0.03354 -0.58777 0.08722 0.00021 55 1PX -0.10610 -0.00216 0.11919 0.01734 0.00014 56 1PY -0.00030 -0.00009 0.00007 0.00077 -0.01433 57 1PZ 0.25225 -0.01399 -0.16029 0.02220 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -0.88936 -0.86004 -0.78180 -0.73896 -0.73443 1 1 C 1S -0.10183 -0.16033 -0.20799 0.00033 0.22548 2 1PX -0.15394 0.22368 -0.09557 -0.10058 -0.11663 3 1PY -0.07044 0.10012 0.31934 -0.03245 0.14027 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.08890 -0.16998 -0.21151 -0.06613 -0.21431 6 1PX 0.16255 0.21783 -0.09215 -0.06544 0.13628 7 1PY -0.07470 -0.09063 -0.31836 0.07288 0.12970 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S -0.28315 -0.15257 0.31353 0.05838 -0.12120 10 1PX 0.16802 -0.14166 -0.01981 -0.06792 -0.29427 11 1PY -0.00741 -0.03760 -0.19163 0.01323 -0.00540 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 13 4 C 1S -0.25997 0.27608 -0.10503 -0.01556 0.26400 14 1PX -0.07103 -0.15095 0.13434 0.08401 -0.07842 15 1PY 0.18850 0.10161 -0.20042 -0.07772 -0.16281 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.27494 0.26180 -0.10710 -0.09270 -0.24939 18 1PX 0.06271 -0.15209 0.13232 0.10174 0.05416 19 1PY 0.18432 -0.11323 0.20054 0.02747 -0.17844 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.27740 -0.16274 0.31414 0.08862 0.09886 22 1PX -0.17622 -0.13021 -0.01912 0.02180 0.30221 23 1PY -0.00746 0.03628 0.19098 -0.01421 -0.00033 24 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 7 C 1S -0.36298 0.34351 0.13693 -0.15256 -0.20940 26 1PX 0.01481 0.07671 0.02737 0.07162 -0.19552 27 1PY -0.01852 0.02787 0.15880 -0.09823 -0.09134 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.37621 0.32504 0.13554 -0.08891 0.24000 30 1PX -0.00939 0.08118 0.03001 0.12982 0.16698 31 1PY -0.02123 -0.02580 -0.16035 0.07356 -0.11459 32 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 33 9 H 1S -0.12201 -0.04481 0.25573 0.01706 -0.05073 34 10 H 1S -0.13581 0.16935 -0.05474 -0.02715 0.21188 35 11 H 1S 0.14417 0.16132 -0.05623 -0.08758 -0.19642 36 12 H 1S 0.12059 -0.04924 0.25561 0.02985 0.04204 37 13 H 1S -0.17352 0.17601 0.11603 -0.09677 -0.15115 38 14 H 1S 0.18058 0.16666 0.11634 -0.05254 0.16970 39 15 H 1S -0.17352 0.17601 0.11603 -0.09677 -0.15115 40 16 H 1S 0.18058 0.16666 0.11635 -0.05255 0.16970 41 17 S 1S 0.00561 0.16645 -0.02033 0.46972 -0.06991 42 1PX -0.00664 -0.16285 0.01743 -0.09148 0.01146 43 1PY -0.10950 -0.00040 -0.00139 -0.02334 -0.15601 44 1PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 1D 0 -0.00110 -0.02400 -0.00030 -0.01123 0.00123 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 -0.00030 -0.00854 -0.00465 -0.00652 0.00074 49 1D-2 0.01263 0.00021 0.00004 0.00160 0.00981 50 18 O 1S -0.00629 -0.16048 0.00937 -0.46410 0.06915 51 1PX -0.00178 -0.05272 0.00743 -0.15220 0.02259 52 1PY -0.03238 -0.00017 -0.00063 -0.01022 -0.07010 53 1PZ 0.00009 -0.00981 0.00506 -0.24084 0.03744 54 19 O 1S -0.00629 -0.16048 0.00937 -0.46410 0.06915 55 1PX -0.00178 -0.05272 0.00743 -0.15222 0.02260 56 1PY -0.03238 -0.00017 -0.00063 -0.01022 -0.07010 57 1PZ -0.00009 0.00980 -0.00506 0.24082 -0.03744 11 12 13 14 15 O O O O O Eigenvalues -- -0.63081 -0.58736 -0.58404 -0.58059 -0.55568 1 1 C 1S -0.09565 0.05314 0.19566 -0.00001 0.10686 2 1PX -0.19298 -0.16416 0.14650 0.00003 -0.01848 3 1PY -0.00302 0.23465 0.09463 -0.00003 0.02806 4 1PZ 0.00000 0.00004 0.00000 0.26145 0.00001 5 2 C 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.45873 42 1PX 0.00000 0.75835 43 1PY 0.00000 0.00000 0.76600 44 1PZ 0.00000 0.00000 0.00000 0.68089 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.16773 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.10981 47 1D-1 0.00000 0.08059 48 1D+2 0.00000 0.00000 0.00965 49 1D-2 0.00000 0.00000 0.00000 0.04666 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87347 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 1.71047 52 1PY 0.00000 1.76668 53 1PZ 0.00000 0.00000 1.41505 54 19 O 1S 0.00000 0.00000 0.00000 1.87347 55 1PX 0.00000 0.00000 0.00000 0.00000 1.71045 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 1.76668 57 1PZ 0.00000 1.41507 Gross orbital populations: 1 1 1 C 1S 1.08353 2 1PX 0.94637 3 1PY 0.94615 4 1PZ 0.99644 5 2 C 1S 1.08364 6 1PX 0.94487 7 1PY 0.94680 8 1PZ 0.99932 9 3 C 1S 1.10814 10 1PX 0.97146 11 1PY 1.07120 12 1PZ 1.01719 13 4 C 1S 1.10458 14 1PX 1.03904 15 1PY 0.99828 16 1PZ 1.00165 17 5 C 1S 1.10465 18 1PX 1.04004 19 1PY 0.99723 20 1PZ 1.00079 21 6 C 1S 1.10826 22 1PX 0.97135 23 1PY 1.07155 24 1PZ 1.01727 25 7 C 1S 1.14971 26 1PX 1.09865 27 1PY 1.13542 28 1PZ 1.17787 29 8 C 1S 1.14981 30 1PX 1.09839 31 1PY 1.13649 32 1PZ 1.18005 33 9 H 1S 0.84808 34 10 H 1S 0.85231 35 11 H 1S 0.85235 36 12 H 1S 0.84774 37 13 H 1S 0.82401 38 14 H 1S 0.82278 39 15 H 1S 0.82401 40 16 H 1S 0.82278 41 17 S 1S 1.45873 42 1PX 0.75835 43 1PY 0.76600 44 1PZ 0.68089 45 1D 0 0.16773 46 1D+1 0.10981 47 1D-1 0.08059 48 1D+2 0.00965 49 1D-2 0.04666 50 18 O 1S 1.87347 51 1PX 1.71047 52 1PY 1.76668 53 1PZ 1.41505 54 19 O 1S 1.87347 55 1PX 1.71045 56 1PY 1.76668 57 1PZ 1.41507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.972487 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.974635 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167989 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143549 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142716 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168432 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.561662 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.564731 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852311 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852347 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847736 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824009 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822778 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824009 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.822779 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.078409 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.765671 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.765673 Mulliken charges: 1 1 C 0.027513 2 C 0.025365 3 C -0.167989 4 C -0.143549 5 C -0.142716 6 C -0.168432 7 C -0.561662 8 C -0.564731 9 H 0.151924 10 H 0.147689 11 H 0.147653 12 H 0.152264 13 H 0.175991 14 H 0.177222 15 H 0.175991 16 H 0.177221 17 S 1.921591 18 O -0.765671 19 O -0.765673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027513 2 C 0.025365 3 C -0.016066 4 C 0.004140 5 C 0.004937 6 C -0.016168 7 C -0.209680 8 C -0.210289 17 S 1.921591 18 O -0.765671 19 O -0.765673 APT charges: 1 1 C 0.027513 2 C 0.025365 3 C -0.167989 4 C -0.143549 5 C -0.142716 6 C -0.168432 7 C -0.561662 8 C -0.564731 9 H 0.151924 10 H 0.147689 11 H 0.147653 12 H 0.152264 13 H 0.175991 14 H 0.177222 15 H 0.175991 16 H 0.177221 17 S 1.921591 18 O -0.765671 19 O -0.765673 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027513 2 C 0.025365 3 C -0.016066 4 C 0.004140 5 C 0.004937 6 C -0.016168 7 C -0.209680 8 C -0.210289 17 S 1.921591 18 O -0.765671 19 O -0.765673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1649 Y= -0.0421 Z= -0.0001 Tot= 3.1652 N-N= 3.328604449930D+02 E-N=-5.939762578697D+02 KE=-3.422797718084D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190280 -0.909145 2 O -1.104914 -1.110016 3 O -1.100684 -0.856566 4 O -1.002168 -1.005655 5 O -0.987780 -1.003508 6 O -0.889357 -0.904482 7 O -0.860042 -0.854619 8 O -0.781797 -0.777959 9 O -0.738959 -0.618422 10 O -0.734429 -0.727989 11 O -0.630806 -0.624737 12 O -0.587359 -0.493600 13 O -0.584037 -0.577578 14 O -0.580587 -0.544302 15 O -0.555678 -0.424778 16 O -0.550562 -0.404362 17 O -0.544183 -0.560644 18 O -0.537956 -0.403811 19 O -0.523921 -0.509227 20 O -0.523594 -0.495012 21 O -0.470687 -0.464755 22 O -0.461949 -0.444857 23 O -0.458036 -0.265711 24 O -0.452050 -0.266571 25 O -0.450729 -0.437939 26 O -0.408856 -0.314868 27 O -0.359284 -0.394354 28 O -0.349056 -0.392269 29 O -0.347975 -0.326255 30 V -0.056960 -0.245235 31 V 0.004221 -0.286737 32 V 0.004536 -0.284414 33 V 0.031102 -0.137595 34 V 0.070825 -0.086754 35 V 0.088634 -0.242716 36 V 0.103562 -0.054271 37 V 0.132840 -0.201313 38 V 0.146116 -0.202086 39 V 0.160353 -0.233010 40 V 0.174706 -0.176207 41 V 0.175280 -0.205564 42 V 0.178058 -0.185042 43 V 0.183876 -0.200014 44 V 0.198586 -0.251246 45 V 0.200898 -0.249849 46 V 0.201203 -0.247211 47 V 0.210126 -0.249794 48 V 0.218065 -0.264346 49 V 0.219418 -0.250016 50 V 0.220734 -0.235436 51 V 0.222141 -0.222614 52 V 0.227884 -0.207562 53 V 0.264457 -0.119747 54 V 0.271600 -0.105729 55 V 0.272144 -0.107051 56 V 0.291899 -0.057668 57 V 0.313543 -0.021979 Total kinetic energy from orbitals=-3.422797718084D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.778 -1.056 105.013 -0.001 0.000 40.398 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 -0.000207306 0.000169855 -0.000000165 2 6 -0.000148108 -0.000122827 -0.000000143 3 6 0.000301775 -0.000090418 0.000000130 4 6 -0.000289641 0.000254034 0.000000037 5 6 -0.000298170 -0.000265925 -0.000000134 6 6 0.000371400 0.000036277 0.000000292 7 6 -0.057542439 0.054843660 0.000002185 8 6 -0.056716211 -0.054092734 0.000002467 9 1 -0.000061802 -0.000078756 -0.000000012 10 1 0.000061971 -0.000039318 -0.000000012 11 1 0.000058765 0.000056912 0.000000029 12 1 -0.000064108 0.000125123 -0.000000031 13 1 0.000026267 -0.000008200 0.000125324 14 1 0.000003183 0.000039609 0.000067258 15 1 0.000026389 -0.000008521 -0.000125381 16 1 0.000003290 0.000039671 -0.000067456 17 16 0.114717324 -0.000825415 -0.000003893 18 8 -0.000121174 -0.000016489 -0.000050027 19 8 -0.000121405 -0.000016538 0.000049533 ------------------------------------------------------------------- Cartesian Forces: Max 0.114717324 RMS 0.021202133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074564217 RMS 0.010312889 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 --- -0.00183 -0.00100 0.00464 0.01132 0.01219 Eigenvalues --- 0.01254 0.01337 0.01431 0.01888 0.02317 Eigenvalues --- 0.02509 0.02709 0.02768 0.02953 0.03498 Eigenvalues --- 0.03532 0.03639 0.04173 0.05142 0.05983 Eigenvalues --- 0.05997 0.06300 0.06344 0.07190 0.08878 Eigenvalues --- 0.10912 0.11191 0.11225 0.12520 0.14088 Eigenvalues --- 0.15133 0.15479 0.16451 0.23173 0.25579 Eigenvalues --- 0.25662 0.26207 0.26497 0.27063 0.27176 Eigenvalues --- 0.27793 0.28135 0.39339 0.39557 0.46861 Eigenvalues --- 0.49284 0.51444 0.52669 0.53488 0.53805 Eigenvalues --- 0.68299 Eigenvectors required to have negative eigenvalues: R15 R18 A31 D12 D9 1 0.66608 0.51064 -0.15362 -0.14361 -0.14360 D10 D13 A23 A24 A29 1 0.14328 0.14326 -0.12913 -0.12909 -0.11549 RFO step: Lambda0=9.211403943D-02 Lambda=-3.20998254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.04265940 RMS(Int)= 0.00243550 Iteration 2 RMS(Cart)= 0.00199554 RMS(Int)= 0.00140005 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00140005 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67609 -0.00825 0.00000 -0.00625 -0.00649 2.66960 R2 2.66116 -0.00041 0.00000 0.00793 0.00787 2.66903 R3 2.77338 -0.00399 0.00000 -0.01779 -0.01794 2.75545 R4 2.66117 -0.00048 0.00000 0.00753 0.00748 2.66866 R5 2.77638 -0.00416 0.00000 -0.01141 -0.01141 2.76497 R6 2.63458 0.00020 0.00000 -0.00455 -0.00449 2.63009 R7 2.05969 -0.00008 0.00000 0.00073 0.00073 2.06042 R8 2.64199 0.00104 0.00000 0.00353 0.00364 2.64563 R9 2.05687 0.00003 0.00000 -0.00021 -0.00021 2.05665 R10 2.63453 0.00022 0.00000 -0.00465 -0.00460 2.62993 R11 2.05693 0.00002 0.00000 -0.00016 -0.00016 2.05677 R12 2.05991 -0.00013 0.00000 0.00076 0.00076 2.06067 R13 2.04824 -0.00010 0.00000 -0.01214 -0.01214 2.03610 R14 2.04824 -0.00010 0.00000 -0.01217 -0.01217 2.03606 R15 4.21283 -0.07456 0.00000 0.19953 0.19954 4.41237 R16 2.05045 -0.00004 0.00000 -0.00577 -0.00577 2.04469 R17 2.05045 -0.00004 0.00000 -0.00581 -0.00581 2.04464 R18 4.15740 -0.07359 0.00000 0.05891 0.05908 4.21648 R19 2.69172 0.00001 0.00000 -0.00309 -0.00309 2.68863 R20 2.69172 0.00001 0.00000 -0.00246 -0.00246 2.68926 A1 2.07673 0.00187 0.00000 -0.00298 -0.00281 2.07392 A2 2.16111 -0.00861 0.00000 0.02152 0.02069 2.18180 A3 2.04534 0.00674 0.00000 -0.01854 -0.01788 2.02747 A4 2.07663 0.00196 0.00000 -0.00256 -0.00246 2.07417 A5 2.16231 -0.00870 0.00000 0.02348 0.02281 2.18512 A6 2.04424 0.00675 0.00000 -0.02092 -0.02035 2.02389 A7 2.11676 -0.00170 0.00000 0.00502 0.00488 2.12165 A8 2.08042 0.00078 0.00000 -0.00435 -0.00428 2.07614 A9 2.08600 0.00091 0.00000 -0.00067 -0.00060 2.08540 A10 2.08978 -0.00023 0.00000 -0.00230 -0.00227 2.08751 A11 2.09519 0.00018 0.00000 0.00275 0.00274 2.09793 A12 2.09821 0.00005 0.00000 -0.00045 -0.00046 2.09775 A13 2.08967 -0.00021 0.00000 -0.00234 -0.00233 2.08734 A14 2.09835 0.00003 0.00000 -0.00051 -0.00051 2.09784 A15 2.09516 0.00019 0.00000 0.00285 0.00284 2.09800 A16 2.11680 -0.00169 0.00000 0.00515 0.00499 2.12179 A17 2.08000 0.00078 0.00000 -0.00551 -0.00543 2.07457 A18 2.08639 0.00091 0.00000 0.00035 0.00043 2.08682 A19 2.02778 -0.00011 0.00000 0.03840 0.03264 2.06042 A20 2.02778 -0.00011 0.00000 0.03588 0.03116 2.05894 A21 1.78419 0.00059 0.00000 -0.02273 -0.02260 1.76159 A22 1.96729 0.00003 0.00000 0.07335 0.06399 2.03128 A23 1.80691 -0.00017 0.00000 -0.09562 -0.09484 1.71207 A24 1.80692 -0.00017 0.00000 -0.08521 -0.08463 1.72229 A25 2.02179 -0.00008 0.00000 0.02305 0.02126 2.04305 A26 2.02179 -0.00008 0.00000 0.02063 0.01967 2.04146 A27 1.79670 0.00044 0.00000 0.00991 0.01000 1.80671 A28 1.96136 0.00001 0.00000 0.05595 0.05091 2.01226 A29 1.81267 -0.00012 0.00000 -0.07683 -0.07605 1.73662 A30 1.81268 -0.00012 0.00000 -0.06729 -0.06808 1.74460 A31 1.52046 0.01629 0.00000 -0.03219 -0.03292 1.48755 A32 1.91580 -0.00370 0.00000 -0.00362 -0.00409 1.91172 A33 1.91580 -0.00370 0.00000 -0.01133 -0.01124 1.90457 A34 1.91648 -0.00368 0.00000 -0.00325 -0.00371 1.91277 A35 1.91648 -0.00368 0.00000 -0.01072 -0.01067 1.90581 A36 2.16950 0.00266 0.00000 0.03741 0.03746 2.20696 D1 0.00000 0.00000 0.00000 0.00015 0.00038 0.00038 D2 3.14159 0.00000 0.00000 0.00406 0.00416 -3.13743 D3 3.14159 0.00000 0.00000 -0.00379 -0.00315 3.13844 D4 0.00000 0.00000 0.00000 0.00012 0.00063 0.00062 D5 0.00000 0.00000 0.00000 -0.00229 -0.00234 -0.00234 D6 -3.14159 0.00000 0.00000 -0.00071 -0.00065 3.14094 D7 -3.14159 0.00000 0.00000 0.00139 0.00088 -3.14071 D8 0.00000 0.00000 0.00000 0.00297 0.00258 0.00258 D9 1.95330 0.00012 0.00000 -0.15373 -0.15612 1.79717 D10 -1.95338 -0.00012 0.00000 0.05835 0.06008 -1.89330 D11 -0.00004 0.00000 0.00000 -0.04201 -0.04223 -0.04227 D12 -1.18830 0.00012 0.00000 -0.15761 -0.15957 -1.34787 D13 1.18821 -0.00012 0.00000 0.05448 0.05663 1.24484 D14 3.14155 0.00000 0.00000 -0.04589 -0.04568 3.09587 D15 0.00000 0.00000 0.00000 0.00208 0.00183 0.00183 D16 -3.14159 0.00000 0.00000 0.00057 0.00044 -3.14115 D17 -3.14159 0.00000 0.00000 -0.00157 -0.00161 3.13999 D18 0.00000 0.00000 0.00000 -0.00308 -0.00300 -0.00300 D19 -1.96528 -0.00009 0.00000 0.11812 0.11953 -1.84575 D20 1.96538 0.00009 0.00000 -0.02270 -0.02305 1.94233 D21 0.00005 0.00000 0.00000 0.04253 0.04380 0.04384 D22 1.17632 -0.00009 0.00000 0.12196 0.12321 1.29953 D23 -1.17622 0.00009 0.00000 -0.01885 -0.01936 -1.19558 D24 -3.14155 0.00000 0.00000 0.04638 0.04748 -3.09407 D25 0.00000 0.00000 0.00000 -0.00220 -0.00211 -0.00211 D26 3.14159 0.00000 0.00000 -0.00213 -0.00204 3.13955 D27 3.14159 0.00000 0.00000 -0.00069 -0.00071 3.14088 D28 0.00000 0.00000 0.00000 -0.00062 -0.00065 -0.00065 D29 0.00000 0.00000 0.00000 0.00005 0.00014 0.00014 D30 3.14159 0.00000 0.00000 0.00009 0.00005 -3.14154 D31 3.14159 0.00000 0.00000 -0.00002 0.00007 -3.14152 D32 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 D33 0.00000 0.00000 0.00000 0.00220 0.00209 0.00209 D34 -3.14159 0.00000 0.00000 0.00062 0.00039 -3.14120 D35 -3.14159 0.00000 0.00000 0.00216 0.00218 -3.13941 D36 0.00000 0.00000 0.00000 0.00058 0.00048 0.00048 D37 0.00005 0.00000 0.00000 0.04842 0.04779 0.04784 D38 -1.92023 -0.00173 0.00000 0.06389 0.06365 -1.85658 D39 1.92032 0.00173 0.00000 0.02441 0.02431 1.94463 D40 -2.11352 -0.00005 0.00000 0.05350 0.05389 -2.05963 D41 2.24939 -0.00178 0.00000 0.06897 0.06976 2.31915 D42 -0.19324 0.00168 0.00000 0.02948 0.03042 -0.16283 D43 2.11361 0.00005 0.00000 0.04471 0.04331 2.15693 D44 0.19333 -0.00168 0.00000 0.06018 0.05918 0.25252 D45 -2.24930 0.00178 0.00000 0.02069 0.01984 -2.22946 D46 -0.00005 0.00000 0.00000 -0.04846 -0.04787 -0.04792 D47 1.91956 0.00171 0.00000 -0.06432 -0.06416 1.85540 D48 -1.91966 -0.00171 0.00000 -0.02382 -0.02379 -1.94344 D49 2.11447 0.00004 0.00000 -0.05070 -0.05107 2.06340 D50 -2.24910 0.00176 0.00000 -0.06655 -0.06735 -2.31646 D51 0.19487 -0.00167 0.00000 -0.02605 -0.02698 0.16788 D52 -2.11457 -0.00004 0.00000 -0.04753 -0.04601 -2.16058 D53 -0.19496 0.00167 0.00000 -0.06338 -0.06229 -0.25725 D54 2.24900 -0.00176 0.00000 -0.02288 -0.02192 2.22708 Item Value Threshold Converged? Maximum Force 0.074564 0.000450 NO RMS Force 0.010313 0.000300 NO Maximum Displacement 0.146859 0.001800 NO RMS Displacement 0.042842 0.001200 NO Predicted change in Energy= 2.153689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788424 -0.723900 -0.017450 2 6 0 0.771157 0.688684 -0.017349 3 6 0 1.999584 1.384969 0.003663 4 6 0 3.217938 0.712406 0.021953 5 6 0 3.235240 -0.687493 0.022180 6 6 0 2.033840 -1.389728 0.003942 7 6 0 -0.395456 -1.574940 -0.033979 8 6 0 -0.434598 1.517383 -0.033031 9 1 0 1.988392 2.475237 0.004196 10 1 0 4.151690 1.271317 0.036058 11 1 0 4.182523 -1.223266 0.036447 12 1 0 2.047875 -2.480097 0.004498 13 1 0 -0.669542 -2.043766 -0.964565 14 1 0 -0.679840 2.011973 -0.963603 15 1 0 -0.642150 -2.114984 0.865114 16 1 0 -0.652492 2.083597 0.862847 17 16 0 -2.093054 0.026492 0.039879 18 8 0 -2.684410 0.033536 1.333902 19 8 0 -2.782726 0.032568 -1.204918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412689 0.000000 3 C 2.432012 1.412192 0.000000 4 C 2.822599 2.447212 1.391784 0.000000 5 C 2.447408 2.822611 2.412942 1.400006 0.000000 6 C 1.412391 2.431999 2.774908 2.412754 1.391700 7 C 1.458120 2.546616 3.807715 4.276879 3.738003 8 C 2.553306 1.463159 2.438057 3.740592 4.281616 9 H 3.416851 2.161920 1.090326 2.149342 3.399679 10 H 3.910922 3.430790 2.155348 1.088335 2.162640 11 H 3.431061 3.910993 3.401351 2.162744 1.088394 12 H 2.161233 3.416381 3.865367 3.400210 2.150250 13 H 2.182828 3.230962 4.451732 4.866437 4.249761 14 H 3.245921 2.179881 2.916856 4.225265 4.856617 15 H 2.181874 3.261400 4.468839 4.858532 4.216921 16 H 3.276156 2.178831 2.873984 4.191360 4.847692 17 S 2.978135 2.940319 4.312361 5.355131 5.375947 18 O 3.802688 3.767763 5.053286 6.084389 6.105960 19 O 3.838676 3.804062 5.114698 6.162415 6.183864 6 7 8 9 10 6 C 0.000000 7 C 2.436641 0.000000 8 C 3.813902 3.092571 0.000000 9 H 3.865233 4.699801 2.605716 0.000000 10 H 3.401100 5.364943 4.593404 2.475943 0.000000 11 H 2.155366 4.592006 5.369710 4.300486 2.494774 12 H 1.090459 2.605888 4.705733 4.955691 4.301179 13 H 2.945174 1.077456 3.688460 5.331464 5.935933 14 H 4.457777 3.716318 1.082001 2.875884 4.989145 15 H 2.903194 1.077438 3.747510 5.360136 5.927501 16 H 4.474158 3.775614 1.081977 2.804449 4.942018 17 S 4.363282 2.334926 2.231266 4.759814 6.367607 18 O 5.104543 3.114098 3.021913 5.437380 7.067443 19 O 5.165615 3.107127 3.015244 5.494739 7.152666 11 12 13 14 15 11 H 0.000000 12 H 2.477371 0.000000 13 H 5.021731 2.917846 0.000000 14 H 5.925322 5.343813 4.055752 0.000000 15 H 4.975873 2.847841 1.831269 4.514133 0.000000 16 H 5.915712 5.371782 4.513851 1.828059 4.198594 17 S 6.398810 4.840612 2.705783 2.635581 2.715152 18 O 7.100543 5.520886 3.695650 3.634700 3.001121 19 O 7.185596 5.577712 2.972285 2.898000 3.671386 16 17 18 19 16 H 0.000000 17 S 2.642759 0.000000 18 O 2.924608 1.422760 0.000000 19 O 3.608361 1.423096 2.540722 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797002 0.722859 -0.027462 2 6 0 -0.767785 -0.689528 -0.028862 3 6 0 -1.990173 -1.396206 -0.003173 4 6 0 -3.214082 -0.733998 0.021129 5 6 0 -3.243226 0.665704 0.022844 6 6 0 -2.047902 1.378100 0.000054 7 6 0 0.379551 1.583905 -0.048316 8 6 0 0.444857 -1.507975 -0.050658 9 1 0 -1.969756 -2.486340 -0.003788 10 1 0 -4.143001 -1.300806 0.038759 11 1 0 -4.194936 1.193425 0.041799 12 1 0 -2.071158 2.468310 0.001771 13 1 0 0.645576 2.055938 -0.979621 14 1 0 0.690190 -1.999567 -0.982793 15 1 0 0.625609 2.125144 0.850232 16 1 0 0.671461 -2.073195 0.843686 17 16 0 2.090944 -0.003171 0.016494 18 8 0 2.688010 -0.006467 1.307907 19 8 0 2.775176 -0.002200 -1.231316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3493037 0.5981162 0.5320500 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 332.0461670192 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000527 0.002031 -0.002592 Ang= -0.38 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) = 0.118912948162E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003272363 -0.003010779 -0.000102964 2 6 0.002668838 0.003321433 -0.000093180 3 6 0.000180346 -0.000059779 0.000224465 4 6 -0.000268115 -0.000317139 -0.000000677 5 6 -0.000280866 0.000295867 -0.000005102 6 6 0.000221246 -0.000004707 0.000230753 7 6 -0.061595378 0.057038385 0.002563415 8 6 -0.061313041 -0.054059672 0.002573157 9 1 -0.000042501 -0.000108029 -0.000011014 10 1 0.000053664 -0.000015908 -0.000017156 11 1 0.000046543 0.000029184 -0.000014612 12 1 -0.000020386 0.000139950 -0.000004327 13 1 0.002149097 -0.003187925 -0.000063337 14 1 0.002420166 0.002978990 0.000198964 15 1 0.002424106 -0.003511456 -0.000379519 16 1 0.002636904 0.003253320 -0.000645106 17 16 0.111388218 -0.002963358 -0.004658401 18 8 -0.001968999 0.000095455 -0.000376933 19 8 -0.001972203 0.000086168 0.000581575 ------------------------------------------------------------------- Cartesian Forces: Max 0.111388218 RMS 0.021477346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068926251 RMS 0.009501498 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 --- -0.00756 -0.00042 0.00463 0.01132 0.01219 Eigenvalues --- 0.01253 0.01318 0.01431 0.01888 0.02317 Eigenvalues --- 0.02508 0.02708 0.02768 0.02953 0.03495 Eigenvalues --- 0.03567 0.03636 0.04169 0.05139 0.05956 Eigenvalues --- 0.05984 0.06294 0.06310 0.07205 0.08877 Eigenvalues --- 0.10912 0.11191 0.11224 0.12466 0.14065 Eigenvalues --- 0.15132 0.15479 0.16450 0.23166 0.25579 Eigenvalues --- 0.25662 0.26207 0.26496 0.27059 0.27173 Eigenvalues --- 0.27792 0.28135 0.39331 0.39522 0.46846 Eigenvalues --- 0.49284 0.51443 0.52663 0.53486 0.53804 Eigenvalues --- 0.68295 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.68387 -0.46693 0.19864 0.19435 0.15058 D22 D19 A23 A24 D10 1 -0.14484 -0.14034 0.13770 0.12416 -0.11267 RFO step: Lambda0=8.417521813D-02 Lambda=-3.15455121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.05724523 RMS(Int)= 0.00401268 Iteration 2 RMS(Cart)= 0.00429689 RMS(Int)= 0.00154882 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00154881 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66960 -0.00501 0.00000 -0.00308 -0.00324 2.66635 R2 2.66903 -0.00057 0.00000 0.00640 0.00632 2.67535 R3 2.75545 -0.00133 0.00000 -0.01777 -0.01790 2.73755 R4 2.66866 -0.00064 0.00000 0.00603 0.00596 2.67461 R5 2.76497 -0.00197 0.00000 -0.00803 -0.00789 2.75708 R6 2.63009 0.00030 0.00000 -0.00354 -0.00345 2.62664 R7 2.06042 -0.00011 0.00000 0.00062 0.00062 2.06104 R8 2.64563 0.00068 0.00000 0.00266 0.00282 2.64845 R9 2.05665 0.00004 0.00000 -0.00010 -0.00010 2.05655 R10 2.62993 0.00030 0.00000 -0.00367 -0.00360 2.62633 R11 2.05677 0.00003 0.00000 -0.00007 -0.00007 2.05670 R12 2.06067 -0.00014 0.00000 0.00066 0.00066 2.06133 R13 2.03610 0.00090 0.00000 -0.01087 -0.01087 2.02523 R14 2.03606 0.00089 0.00000 -0.01049 -0.01049 2.02558 R15 4.41237 -0.06893 0.00000 0.23105 0.23083 4.64320 R16 2.04469 0.00064 0.00000 -0.00209 -0.00209 2.04260 R17 2.04464 0.00064 0.00000 -0.00167 -0.00167 2.04297 R18 4.21648 -0.06719 0.00000 0.00673 0.00696 4.22344 R19 2.68863 0.00048 0.00000 -0.00251 -0.00251 2.68612 R20 2.68926 0.00045 0.00000 -0.00133 -0.00133 2.68793 A1 2.07392 0.00150 0.00000 -0.00227 -0.00207 2.07185 A2 2.18180 -0.00807 0.00000 0.01522 0.01403 2.19583 A3 2.02747 0.00657 0.00000 -0.01297 -0.01202 2.01544 A4 2.07417 0.00153 0.00000 -0.00282 -0.00272 2.07145 A5 2.18512 -0.00808 0.00000 0.01961 0.01873 2.20385 A6 2.02389 0.00655 0.00000 -0.01681 -0.01608 2.00781 A7 2.12165 -0.00162 0.00000 0.00442 0.00423 2.12588 A8 2.07614 0.00076 0.00000 -0.00327 -0.00318 2.07296 A9 2.08540 0.00085 0.00000 -0.00116 -0.00107 2.08433 A10 2.08751 0.00011 0.00000 -0.00164 -0.00159 2.08591 A11 2.09793 -0.00001 0.00000 0.00202 0.00200 2.09993 A12 2.09775 -0.00010 0.00000 -0.00038 -0.00040 2.09735 A13 2.08734 0.00011 0.00000 -0.00190 -0.00186 2.08548 A14 2.09784 -0.00011 0.00000 -0.00034 -0.00036 2.09749 A15 2.09800 -0.00001 0.00000 0.00223 0.00221 2.10022 A16 2.12179 -0.00163 0.00000 0.00419 0.00396 2.12575 A17 2.07457 0.00080 0.00000 -0.00462 -0.00451 2.07006 A18 2.08682 0.00084 0.00000 0.00043 0.00053 2.08736 A19 2.06042 -0.00057 0.00000 0.03688 0.02941 2.08983 A20 2.05894 -0.00100 0.00000 0.02861 0.02314 2.08208 A21 1.76159 0.00052 0.00000 -0.02987 -0.03026 1.73133 A22 2.03128 -0.00091 0.00000 0.04609 0.03565 2.06693 A23 1.71207 0.00182 0.00000 -0.10224 -0.10111 1.61096 A24 1.72229 0.00231 0.00000 -0.07651 -0.07507 1.64722 A25 2.04305 -0.00079 0.00000 0.01727 0.01647 2.05952 A26 2.04146 -0.00121 0.00000 0.00870 0.00887 2.05032 A27 1.80671 0.00024 0.00000 0.02205 0.02153 1.82823 A28 2.01226 -0.00097 0.00000 0.03159 0.02832 2.04058 A29 1.73662 0.00203 0.00000 -0.06626 -0.06475 1.67187 A30 1.74460 0.00250 0.00000 -0.04835 -0.04950 1.69510 A31 1.48755 0.01538 0.00000 -0.03287 -0.03418 1.45336 A32 1.91172 -0.00262 0.00000 0.00464 0.00428 1.91599 A33 1.90457 -0.00293 0.00000 -0.01420 -0.01397 1.89060 A34 1.91277 -0.00268 0.00000 0.00189 0.00158 1.91436 A35 1.90581 -0.00296 0.00000 -0.01522 -0.01494 1.89087 A36 2.20696 0.00090 0.00000 0.03166 0.03160 2.23856 D1 0.00038 0.00000 0.00000 0.00129 0.00179 0.00217 D2 -3.13743 0.00011 0.00000 0.01117 0.01168 -3.12575 D3 3.13844 -0.00012 0.00000 -0.00824 -0.00711 3.13133 D4 0.00062 -0.00001 0.00000 0.00164 0.00279 0.00341 D5 -0.00234 -0.00005 0.00000 -0.00593 -0.00613 -0.00848 D6 3.14094 -0.00004 0.00000 -0.00190 -0.00185 3.13909 D7 -3.14071 0.00009 0.00000 0.00272 0.00181 -3.13890 D8 0.00258 0.00010 0.00000 0.00675 0.00609 0.00867 D9 1.79717 0.00249 0.00000 -0.18765 -0.18967 1.60750 D10 -1.89330 -0.00249 0.00000 0.03761 0.03889 -1.85441 D11 -0.04227 0.00022 0.00000 -0.06118 -0.06083 -0.10310 D12 -1.34787 0.00236 0.00000 -0.19694 -0.19830 -1.54617 D13 1.24484 -0.00262 0.00000 0.02833 0.03027 1.27510 D14 3.09587 0.00009 0.00000 -0.07047 -0.06946 3.02641 D15 0.00183 0.00006 0.00000 0.00418 0.00371 0.00554 D16 -3.14115 0.00003 0.00000 0.00087 0.00066 -3.14049 D17 3.13999 -0.00008 0.00000 -0.00473 -0.00503 3.13496 D18 -0.00300 -0.00010 0.00000 -0.00804 -0.00807 -0.01107 D19 -1.84575 -0.00246 0.00000 0.12382 0.12497 -1.72078 D20 1.94233 0.00242 0.00000 0.02455 0.02487 1.96720 D21 0.04384 -0.00021 0.00000 0.06524 0.06730 0.11114 D22 1.29953 -0.00234 0.00000 0.13342 0.13453 1.43405 D23 -1.19558 0.00254 0.00000 0.03416 0.03443 -1.16115 D24 -3.09407 -0.00009 0.00000 0.07484 0.07686 -3.01721 D25 -0.00211 -0.00005 0.00000 -0.00510 -0.00498 -0.00709 D26 3.13955 -0.00004 0.00000 -0.00510 -0.00494 3.13461 D27 3.14088 -0.00003 0.00000 -0.00177 -0.00191 3.13897 D28 -0.00065 -0.00001 0.00000 -0.00177 -0.00187 -0.00252 D29 0.00014 0.00000 0.00000 0.00045 0.00064 0.00078 D30 -3.14154 0.00002 0.00000 0.00010 0.00007 -3.14148 D31 -3.14152 -0.00002 0.00000 0.00045 0.00060 -3.14092 D32 -0.00002 0.00000 0.00000 0.00010 0.00002 0.00000 D33 0.00209 0.00005 0.00000 0.00508 0.00494 0.00703 D34 -3.14120 0.00004 0.00000 0.00102 0.00061 -3.14059 D35 -3.13941 0.00003 0.00000 0.00544 0.00552 -3.13389 D36 0.00048 0.00002 0.00000 0.00138 0.00119 0.00167 D37 0.04784 0.00037 0.00000 0.06891 0.06805 0.11589 D38 -1.85658 -0.00202 0.00000 0.07814 0.07803 -1.77855 D39 1.94463 0.00235 0.00000 0.04128 0.04116 1.98579 D40 -2.05963 0.00027 0.00000 0.06995 0.07021 -1.98941 D41 2.31915 -0.00212 0.00000 0.07918 0.08019 2.39934 D42 -0.16283 0.00224 0.00000 0.04233 0.04332 -0.11951 D43 2.15693 0.00019 0.00000 0.06629 0.06439 2.22131 D44 0.25252 -0.00220 0.00000 0.07552 0.07436 0.32688 D45 -2.22946 0.00217 0.00000 0.03866 0.03749 -2.19197 D46 -0.04792 -0.00038 0.00000 -0.06913 -0.06833 -0.11625 D47 1.85540 0.00209 0.00000 -0.07557 -0.07548 1.77993 D48 -1.94344 -0.00240 0.00000 -0.04250 -0.04242 -1.98586 D49 2.06340 -0.00038 0.00000 -0.06817 -0.06821 1.99519 D50 -2.31646 0.00209 0.00000 -0.07461 -0.07536 -2.39182 D51 0.16788 -0.00241 0.00000 -0.04154 -0.04231 0.12557 D52 -2.16058 -0.00012 0.00000 -0.06761 -0.06594 -2.22652 D53 -0.25725 0.00236 0.00000 -0.07405 -0.07309 -0.33035 D54 2.22708 -0.00214 0.00000 -0.04098 -0.04003 2.18705 Item Value Threshold Converged? Maximum Force 0.068926 0.000450 NO RMS Force 0.009501 0.000300 NO Maximum Displacement 0.191100 0.001800 NO RMS Displacement 0.058531 0.001200 NO Predicted change in Energy= 2.039955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804157 -0.744447 -0.048863 2 6 0 0.771490 0.666148 -0.047794 3 6 0 1.995829 1.374007 0.008164 4 6 0 3.220067 0.717483 0.055125 5 6 0 3.252545 -0.683641 0.055908 6 6 0 2.059915 -1.395639 0.008756 7 6 0 -0.349979 -1.619011 -0.089910 8 6 0 -0.423883 1.501875 -0.083587 9 1 0 1.972176 2.464404 0.010115 10 1 0 4.147307 1.286063 0.091155 11 1 0 4.205127 -1.208775 0.092553 12 1 0 2.083110 -2.486202 0.010231 13 1 0 -0.720946 -1.965728 -1.033689 14 1 0 -0.728813 1.910847 -1.036530 15 1 0 -0.640831 -2.145572 0.797267 16 1 0 -0.647911 2.089835 0.795549 17 16 0 -2.127231 0.066816 0.101364 18 8 0 -2.628952 0.088042 1.431138 19 8 0 -2.860783 0.083480 -1.117167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410973 0.000000 3 C 2.431292 1.415345 0.000000 4 C 2.825716 2.451276 1.389959 0.000000 5 C 2.451383 2.826361 2.411541 1.401501 0.000000 6 C 1.415733 2.431913 2.770388 2.411097 1.389796 7 C 1.448647 2.545863 3.804024 4.269130 3.724831 8 C 2.560322 1.458986 2.424825 3.729998 4.279260 9 H 3.415329 2.163036 1.090655 2.147322 3.398769 10 H 3.913978 3.435075 2.154873 1.088281 2.163695 11 H 3.435432 3.914702 3.399836 2.163843 1.088357 12 H 2.161695 3.414824 3.861196 3.399748 2.149161 13 H 2.188001 3.182157 4.429464 4.890473 4.315044 14 H 3.221190 2.185814 2.967028 4.267256 4.876064 15 H 2.183364 3.257998 4.467897 4.863578 4.224362 16 H 3.294645 2.180095 2.849868 4.170471 4.842808 17 S 3.045283 2.963787 4.326322 5.386938 5.432057 18 O 3.830102 3.752926 5.006712 6.041575 6.089233 19 O 3.906216 3.830988 5.149613 6.225188 6.271950 6 7 8 9 10 6 C 0.000000 7 C 2.422234 0.000000 8 C 3.817508 3.121768 0.000000 9 H 3.861041 4.698584 2.583861 0.000000 10 H 3.399342 5.357035 4.579617 2.475127 0.000000 11 H 2.154965 4.577180 5.367158 4.299432 2.495508 12 H 1.090810 2.584951 4.711537 4.951849 4.300865 13 H 3.024050 1.071703 3.607660 5.288525 5.961485 14 H 4.449997 3.674167 1.080897 2.949107 5.043667 15 H 2.911731 1.071888 3.758569 5.357172 5.933041 16 H 4.483290 3.824701 1.081094 2.760808 4.912875 17 S 4.436162 2.457076 2.234949 4.749936 6.391909 18 O 5.119565 3.228209 3.025829 5.369989 7.010599 19 O 5.260111 3.202791 3.003101 5.504276 7.212460 11 12 13 14 15 11 H 0.000000 12 H 2.478215 0.000000 13 H 5.109559 3.037005 0.000000 14 H 5.945640 5.323219 3.876584 0.000000 15 H 4.985732 2.855750 1.841511 4.452537 0.000000 16 H 5.909908 5.386587 4.449611 1.842578 4.235413 17 S 6.459564 4.924751 2.719782 2.578919 2.754692 18 O 7.083656 5.554209 3.732805 3.608674 3.056706 19 O 7.284259 5.684749 2.963970 2.809105 3.682651 16 17 18 19 16 H 0.000000 17 S 2.600555 0.000000 18 O 2.887156 1.421434 0.000000 19 O 3.546935 1.422390 2.558832 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825166 0.741338 -0.069477 2 6 0 -0.761126 -0.668159 -0.077366 3 6 0 -1.968717 -1.403467 -0.012198 4 6 0 -3.206651 -0.774700 0.052288 5 6 0 -3.270271 0.625322 0.061969 6 6 0 -2.094372 1.364010 0.005982 7 6 0 0.308704 1.641654 -0.117944 8 6 0 0.452063 -1.476791 -0.131458 9 1 0 -1.920800 -2.493058 -0.017154 10 1 0 -4.120556 -1.364022 0.095096 11 1 0 -4.233827 1.128854 0.112337 12 1 0 -2.141798 2.453757 0.014360 13 1 0 0.661291 2.002071 -1.063634 14 1 0 0.755337 -1.873281 -1.090187 15 1 0 0.597676 2.169376 0.769158 16 1 0 0.698928 -2.064737 0.741549 17 16 0 2.125036 -0.005200 0.043402 18 8 0 2.641944 -0.023004 1.367397 19 8 0 2.845105 0.001628 -1.183239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3301131 0.5901289 0.5262326 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3507819450 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002666 0.002688 -0.004225 Ang= -0.65 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) = 0.315736119167E-01 A.U. after 19 cycles NFock= 18 Conv=0.41D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005691374 -0.005498088 -0.000460741 2 6 0.003782777 0.006584570 -0.000557684 3 6 0.000572757 -0.000064797 0.000881273 4 6 -0.000476376 -0.000394371 0.000004472 5 6 -0.000504568 0.000332382 -0.000021874 6 6 0.000648020 -0.000013954 0.000932948 7 6 -0.060122682 0.056474298 0.006190139 8 6 -0.061533810 -0.051623518 0.006392135 9 1 -0.000021716 -0.000130072 -0.000045415 10 1 0.000050555 0.000003243 -0.000069319 11 1 0.000034901 0.000007689 -0.000057724 12 1 0.000035810 0.000152690 -0.000012081 13 1 0.002943053 -0.005072301 -0.001594739 14 1 0.004184288 0.004779945 -0.000438412 15 1 0.004161811 -0.006716026 -0.000212625 16 1 0.004887031 0.005887145 -0.001456733 17 16 0.102038665 -0.005496639 -0.010267409 18 8 -0.003143756 0.000429167 -0.000392563 19 8 -0.003228134 0.000358637 0.001186353 ------------------------------------------------------------------- Cartesian Forces: Max 0.102038665 RMS 0.020617225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060651015 RMS 0.008440170 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01744 0.00079 0.00463 0.01128 0.01218 Eigenvalues --- 0.01238 0.01301 0.01431 0.01886 0.02317 Eigenvalues --- 0.02502 0.02707 0.02768 0.02953 0.03486 Eigenvalues --- 0.03595 0.03632 0.04153 0.05125 0.05826 Eigenvalues --- 0.05966 0.06237 0.06273 0.07209 0.08873 Eigenvalues --- 0.10912 0.11190 0.11223 0.12311 0.13984 Eigenvalues --- 0.15131 0.15477 0.16447 0.23141 0.25578 Eigenvalues --- 0.25661 0.26206 0.26495 0.27043 0.27161 Eigenvalues --- 0.27790 0.28135 0.39286 0.39424 0.46799 Eigenvalues --- 0.49284 0.51442 0.52643 0.53484 0.53803 Eigenvalues --- 0.68284 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 0.69945 0.41668 -0.23924 -0.23074 0.15618 A31 A23 D19 A24 A29 1 -0.15014 -0.14911 0.14718 -0.11079 -0.10426 RFO step: Lambda0=6.928375373D-02 Lambda=-3.35771348D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.06237578 RMS(Int)= 0.00520622 Iteration 2 RMS(Cart)= 0.00611950 RMS(Int)= 0.00135299 Iteration 3 RMS(Cart)= 0.00002320 RMS(Int)= 0.00135285 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00135285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66635 -0.00215 0.00000 0.00122 0.00120 2.66755 R2 2.67535 -0.00029 0.00000 0.00584 0.00575 2.68110 R3 2.73755 0.00067 0.00000 -0.01708 -0.01722 2.72033 R4 2.67461 -0.00043 0.00000 0.00584 0.00578 2.68039 R5 2.75708 -0.00105 0.00000 -0.00653 -0.00623 2.75086 R6 2.62664 0.00011 0.00000 -0.00390 -0.00381 2.62283 R7 2.06104 -0.00013 0.00000 0.00046 0.00046 2.06150 R8 2.64845 0.00059 0.00000 0.00303 0.00319 2.65164 R9 2.05655 0.00004 0.00000 0.00010 0.00010 2.05665 R10 2.62633 0.00005 0.00000 -0.00411 -0.00403 2.62230 R11 2.05670 0.00002 0.00000 0.00003 0.00003 2.05673 R12 2.06133 -0.00015 0.00000 0.00041 0.00041 2.06174 R13 2.02523 0.00203 0.00000 -0.00584 -0.00584 2.01939 R14 2.02558 0.00199 0.00000 -0.00488 -0.00488 2.02070 R15 4.64320 -0.06065 0.00000 0.24859 0.24813 4.89133 R16 2.04260 0.00101 0.00000 0.00152 0.00152 2.04412 R17 2.04297 0.00100 0.00000 0.00290 0.00290 2.04587 R18 4.22344 -0.05877 0.00000 -0.04109 -0.04076 4.18268 R19 2.68612 0.00075 0.00000 -0.00206 -0.00206 2.68406 R20 2.68793 0.00065 0.00000 -0.00036 -0.00036 2.68757 A1 2.07185 0.00111 0.00000 -0.00086 -0.00066 2.07119 A2 2.19583 -0.00732 0.00000 0.00537 0.00409 2.19992 A3 2.01544 0.00620 0.00000 -0.00468 -0.00368 2.01176 A4 2.07145 0.00101 0.00000 -0.00411 -0.00406 2.06739 A5 2.20385 -0.00710 0.00000 0.01384 0.01306 2.21692 A6 2.00781 0.00609 0.00000 -0.00991 -0.00932 1.99849 A7 2.12588 -0.00143 0.00000 0.00391 0.00373 2.12961 A8 2.07296 0.00069 0.00000 -0.00285 -0.00277 2.07019 A9 2.08433 0.00074 0.00000 -0.00108 -0.00100 2.08334 A10 2.08591 0.00041 0.00000 -0.00050 -0.00045 2.08546 A11 2.09993 -0.00018 0.00000 0.00162 0.00159 2.10152 A12 2.09735 -0.00023 0.00000 -0.00112 -0.00114 2.09620 A13 2.08548 0.00039 0.00000 -0.00120 -0.00116 2.08432 A14 2.09749 -0.00022 0.00000 -0.00084 -0.00086 2.09662 A15 2.10022 -0.00017 0.00000 0.00205 0.00202 2.10224 A16 2.12575 -0.00150 0.00000 0.00266 0.00241 2.12816 A17 2.07006 0.00079 0.00000 -0.00363 -0.00351 2.06655 A18 2.08736 0.00071 0.00000 0.00093 0.00103 2.08839 A19 2.08983 -0.00022 0.00000 0.03516 0.02750 2.11733 A20 2.08208 -0.00134 0.00000 0.01664 0.01250 2.09458 A21 1.73133 0.00048 0.00000 -0.03291 -0.03353 1.69781 A22 2.06693 -0.00083 0.00000 0.00751 -0.00068 2.06625 A23 1.61096 0.00282 0.00000 -0.10622 -0.10498 1.50598 A24 1.64722 0.00425 0.00000 -0.04905 -0.04717 1.60005 A25 2.05952 -0.00113 0.00000 0.01412 0.01421 2.07373 A26 2.05032 -0.00216 0.00000 -0.00640 -0.00582 2.04451 A27 1.82823 0.00027 0.00000 0.03407 0.03324 1.86147 A28 2.04058 -0.00116 0.00000 0.00869 0.00773 2.04831 A29 1.67187 0.00349 0.00000 -0.04670 -0.04504 1.62682 A30 1.69510 0.00462 0.00000 -0.01871 -0.01985 1.67525 A31 1.45336 0.01360 0.00000 -0.03608 -0.03762 1.41574 A32 1.91599 -0.00137 0.00000 0.02120 0.02105 1.93704 A33 1.89060 -0.00216 0.00000 -0.01709 -0.01716 1.87344 A34 1.91436 -0.00175 0.00000 0.00866 0.00862 1.92298 A35 1.89087 -0.00231 0.00000 -0.02141 -0.02108 1.86979 A36 2.23856 -0.00054 0.00000 0.02143 0.02127 2.25983 D1 0.00217 -0.00001 0.00000 0.00322 0.00388 0.00605 D2 -3.12575 0.00025 0.00000 0.02078 0.02165 -3.10409 D3 3.13133 -0.00029 0.00000 -0.01359 -0.01222 3.11911 D4 0.00341 -0.00004 0.00000 0.00397 0.00556 0.00897 D5 -0.00848 -0.00014 0.00000 -0.01135 -0.01168 -0.02016 D6 3.13909 -0.00009 0.00000 -0.00362 -0.00363 3.13547 D7 -3.13890 0.00020 0.00000 0.00369 0.00265 -3.13625 D8 0.00867 0.00026 0.00000 0.01142 0.01071 0.01938 D9 1.60750 0.00392 0.00000 -0.20077 -0.20202 1.40548 D10 -1.85441 -0.00458 0.00000 0.00847 0.00903 -1.84538 D11 -0.10310 0.00036 0.00000 -0.06458 -0.06346 -0.16656 D12 -1.54617 0.00362 0.00000 -0.21709 -0.21762 -1.76379 D13 1.27510 -0.00489 0.00000 -0.00785 -0.00657 1.26853 D14 3.02641 0.00005 0.00000 -0.08089 -0.07906 2.94735 D15 0.00554 0.00016 0.00000 0.00692 0.00636 0.01190 D16 -3.14049 0.00007 0.00000 0.00083 0.00061 -3.13988 D17 3.13496 -0.00017 0.00000 -0.00853 -0.00907 3.12589 D18 -0.01107 -0.00025 0.00000 -0.01462 -0.01481 -0.02588 D19 -1.72078 -0.00419 0.00000 0.10537 0.10611 -1.61467 D20 1.96720 0.00454 0.00000 0.07187 0.07238 2.03958 D21 0.11114 -0.00027 0.00000 0.07606 0.07838 0.18952 D22 1.43405 -0.00391 0.00000 0.12234 0.12326 1.55731 D23 -1.16115 0.00481 0.00000 0.08884 0.08953 -1.07162 D24 -3.01721 0.00000 0.00000 0.09303 0.09553 -2.92168 D25 -0.00709 -0.00015 0.00000 -0.00918 -0.00910 -0.01619 D26 3.13461 -0.00012 0.00000 -0.00958 -0.00939 3.12523 D27 3.13897 -0.00006 0.00000 -0.00305 -0.00330 3.13566 D28 -0.00252 -0.00003 0.00000 -0.00344 -0.00359 -0.00611 D29 0.00078 0.00000 0.00000 0.00106 0.00131 0.00210 D30 -3.14148 0.00004 0.00000 -0.00009 -0.00009 -3.14156 D31 -3.14092 -0.00003 0.00000 0.00146 0.00160 -3.13932 D32 0.00000 0.00001 0.00000 0.00031 0.00020 0.00021 D33 0.00703 0.00015 0.00000 0.00924 0.00911 0.01614 D34 -3.14059 0.00009 0.00000 0.00142 0.00094 -3.13966 D35 -3.13389 0.00010 0.00000 0.01039 0.01052 -3.12338 D36 0.00167 0.00005 0.00000 0.00257 0.00234 0.00401 D37 0.11589 0.00094 0.00000 0.07341 0.07263 0.18852 D38 -1.77855 -0.00183 0.00000 0.07654 0.07689 -1.70166 D39 1.98579 0.00277 0.00000 0.04002 0.04020 2.02599 D40 -1.98941 0.00050 0.00000 0.06464 0.06407 -1.92535 D41 2.39934 -0.00227 0.00000 0.06778 0.06832 2.46766 D42 -0.11951 0.00233 0.00000 0.03125 0.03163 -0.08788 D43 2.22131 0.00065 0.00000 0.07300 0.07107 2.29238 D44 0.32688 -0.00212 0.00000 0.07614 0.07532 0.40220 D45 -2.19197 0.00248 0.00000 0.03961 0.03863 -2.15334 D46 -0.11625 -0.00100 0.00000 -0.07408 -0.07336 -0.18961 D47 1.77993 0.00215 0.00000 -0.06379 -0.06380 1.71613 D48 -1.98586 -0.00300 0.00000 -0.04533 -0.04533 -2.03119 D49 1.99519 -0.00085 0.00000 -0.06673 -0.06637 1.92882 D50 -2.39182 0.00229 0.00000 -0.05644 -0.05680 -2.44862 D51 0.12557 -0.00285 0.00000 -0.03798 -0.03833 0.08724 D52 -2.22652 -0.00051 0.00000 -0.07038 -0.06923 -2.29575 D53 -0.33035 0.00263 0.00000 -0.06009 -0.05967 -0.39001 D54 2.18705 -0.00251 0.00000 -0.04162 -0.04120 2.14585 Item Value Threshold Converged? Maximum Force 0.060651 0.000450 NO RMS Force 0.008440 0.000300 NO Maximum Displacement 0.201529 0.001800 NO RMS Displacement 0.065137 0.001200 NO Predicted change in Energy= 1.534871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823190 -0.773192 -0.090693 2 6 0 0.768251 0.637340 -0.086714 3 6 0 1.984207 1.360713 0.013517 4 6 0 3.214879 0.723899 0.092845 5 6 0 3.268231 -0.678276 0.093903 6 6 0 2.089086 -1.405385 0.013038 7 6 0 -0.305046 -1.664662 -0.158742 8 6 0 -0.425939 1.468104 -0.139399 9 1 0 1.944664 2.450882 0.018470 10 1 0 4.132988 1.305143 0.153687 11 1 0 4.227660 -1.188403 0.155749 12 1 0 2.126015 -2.495783 0.015393 13 1 0 -0.782593 -1.886135 -1.088706 14 1 0 -0.785172 1.804202 -1.102761 15 1 0 -0.619066 -2.197456 0.713575 16 1 0 -0.623709 2.103384 0.714646 17 16 0 -2.152060 0.118186 0.172476 18 8 0 -2.574097 0.167628 1.527766 19 8 0 -2.929095 0.149794 -1.018266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411608 0.000000 3 C 2.431537 1.418402 0.000000 4 C 2.827569 2.454736 1.387941 0.000000 5 C 2.453836 2.830789 2.410944 1.403190 0.000000 6 C 1.418775 2.434601 2.768086 2.409902 1.387663 7 C 1.439537 2.540939 3.797795 4.261267 3.715521 8 C 2.566341 1.455690 2.417379 3.723351 4.278816 9 H 3.415301 2.164243 1.090897 2.145099 3.398404 10 H 3.915861 3.438781 2.154065 1.088334 2.164562 11 H 3.438539 3.919138 3.398721 2.164851 1.088374 12 H 2.162389 3.416199 3.859103 3.399702 2.148058 13 H 2.193903 3.126824 4.405916 4.918143 4.389381 14 H 3.202198 2.192496 3.018645 4.312417 4.901507 15 H 2.180705 3.255946 4.464043 4.859914 4.219358 16 H 3.319153 2.174630 2.800780 4.126061 4.823915 17 S 3.117038 2.977401 4.321788 5.401599 5.479058 18 O 3.878931 3.741452 4.949195 5.990048 6.074892 19 O 3.973907 3.843938 5.164440 6.269975 6.350549 6 7 8 9 10 6 C 0.000000 7 C 2.414250 0.000000 8 C 3.821718 3.135158 0.000000 9 H 3.858974 4.693645 2.571096 0.000000 10 H 3.397688 5.349160 4.571244 2.473816 0.000000 11 H 2.154285 4.568496 5.366575 4.298291 2.495343 12 H 1.091026 2.575101 4.716867 4.949989 4.300478 13 H 3.113118 1.068613 3.504183 5.241516 5.990888 14 H 4.450597 3.626943 1.081700 3.021152 5.100590 15 H 2.907270 1.069306 3.768448 5.353778 5.929899 16 H 4.490320 3.881047 1.082630 2.683646 4.855722 17 S 4.509325 2.588381 2.213377 4.716814 6.396175 18 O 5.149179 3.369004 3.014176 5.283032 6.940247 19 O 5.353906 3.304038 2.962455 5.488475 7.251298 11 12 13 14 15 11 H 0.000000 12 H 2.479083 0.000000 13 H 5.209428 3.170285 0.000000 14 H 5.972271 5.311794 3.690364 0.000000 15 H 4.981979 2.848145 1.836268 4.397720 0.000000 16 H 5.889313 5.403913 4.381048 1.848931 4.300843 17 S 6.512164 5.015918 2.735566 2.517392 2.829321 18 O 7.070017 5.609998 3.778009 3.577471 3.174693 19 O 7.374837 5.798420 2.959297 2.709356 3.720899 16 17 18 19 16 H 0.000000 17 S 2.563360 0.000000 18 O 2.865716 1.420342 0.000000 19 O 3.483432 1.422198 2.570724 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861513 0.767715 -0.114898 2 6 0 -0.749182 -0.639206 -0.139224 3 6 0 -1.932552 -1.413599 -0.030534 4 6 0 -3.186350 -0.829401 0.083846 5 6 0 -3.296659 0.569142 0.113016 6 6 0 -2.149841 1.345398 0.024439 7 6 0 0.228009 1.705838 -0.186544 8 6 0 0.476573 -1.419148 -0.230049 9 1 0 -1.848613 -2.501131 -0.047404 10 1 0 -4.078715 -1.448857 0.150403 11 1 0 -4.274673 1.038235 0.202454 12 1 0 -2.231038 2.433130 0.048569 13 1 0 0.678144 1.963953 -1.120723 14 1 0 0.830548 -1.722272 -1.206211 15 1 0 0.536850 2.234774 0.689959 16 1 0 0.716440 -2.061531 0.607743 17 16 0 2.152049 -0.005567 0.075904 18 8 0 2.601785 -0.062814 1.421947 19 8 0 2.906636 0.016857 -1.129394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3086350 0.5833453 0.5216982 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 330.7611930915 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007122 0.002397 -0.005648 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.462194251077E-01 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0014 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 0.005068499 -0.007278485 -0.001286964 2 6 0.002709170 0.008752192 -0.001811394 3 6 0.001746097 0.000018381 0.002069275 4 6 -0.001108000 0.000587260 0.000003460 5 6 -0.001138999 -0.000780480 -0.000075994 6 6 0.002089469 -0.000007900 0.002260170 7 6 -0.053684782 0.052685258 0.009620604 8 6 -0.056263878 -0.046195962 0.010236813 9 1 -0.000002990 -0.000127411 -0.000098755 10 1 0.000056115 0.000020297 -0.000148942 11 1 0.000036831 -0.000007062 -0.000116995 12 1 0.000042646 0.000143499 -0.000022231 13 1 0.002768886 -0.004603319 -0.003275873 14 1 0.005126857 0.004875415 -0.001306731 15 1 0.005753279 -0.009216756 -0.000472193 16 1 0.006165931 0.007472443 -0.002837163 17 16 0.088020505 -0.007714130 -0.014258726 18 8 -0.003432594 0.000828948 -0.000119221 19 8 -0.003953043 0.000547815 0.001640859 ------------------------------------------------------------------- Cartesian Forces: Max 0.088020505 RMS 0.018588723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050857008 RMS 0.007192194 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02657 0.00187 0.00463 0.01116 0.01216 Eigenvalues --- 0.01221 0.01346 0.01430 0.01883 0.02316 Eigenvalues --- 0.02489 0.02705 0.02768 0.02952 0.03472 Eigenvalues --- 0.03600 0.03639 0.04129 0.05094 0.05637 Eigenvalues --- 0.05940 0.06190 0.06237 0.07218 0.08860 Eigenvalues --- 0.10912 0.11187 0.11219 0.12107 0.13841 Eigenvalues --- 0.15127 0.15474 0.16436 0.23078 0.25578 Eigenvalues --- 0.25659 0.26203 0.26490 0.27019 0.27147 Eigenvalues --- 0.27789 0.28135 0.39119 0.39322 0.46732 Eigenvalues --- 0.49284 0.51440 0.52612 0.53480 0.53801 Eigenvalues --- 0.68263 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 0.69393 0.39786 -0.26807 -0.25663 0.16379 A23 A31 D19 A29 D44 1 -0.15856 -0.15150 0.15142 -0.09502 0.09478 RFO step: Lambda0=5.181363853D-02 Lambda=-3.42481949D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.07636475 RMS(Int)= 0.00684336 Iteration 2 RMS(Cart)= 0.00632879 RMS(Int)= 0.00120967 Iteration 3 RMS(Cart)= 0.00008943 RMS(Int)= 0.00120613 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00120613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66755 -0.00014 0.00000 0.00254 0.00253 2.67009 R2 2.68110 0.00073 0.00000 0.01220 0.01207 2.69317 R3 2.72033 0.00049 0.00000 -0.02054 -0.02074 2.69959 R4 2.68039 0.00039 0.00000 0.01194 0.01184 2.69223 R5 2.75086 -0.00173 0.00000 -0.01227 -0.01178 2.73908 R6 2.62283 -0.00057 0.00000 -0.00992 -0.00980 2.61302 R7 2.06150 -0.00013 0.00000 0.00035 0.00035 2.06185 R8 2.65164 0.00127 0.00000 0.00962 0.00987 2.66151 R9 2.05665 0.00005 0.00000 0.00034 0.00034 2.05700 R10 2.62230 -0.00076 0.00000 -0.01055 -0.01043 2.61188 R11 2.05673 0.00003 0.00000 0.00017 0.00017 2.05689 R12 2.06174 -0.00014 0.00000 0.00016 0.00016 2.06190 R13 2.01939 0.00257 0.00000 0.00186 0.00186 2.02125 R14 2.02070 0.00252 0.00000 0.00259 0.00259 2.02329 R15 4.89133 -0.05086 0.00000 0.23903 0.23829 5.12962 R16 2.04412 0.00098 0.00000 0.00314 0.00314 2.04725 R17 2.04587 0.00102 0.00000 0.00551 0.00551 2.05138 R18 4.18268 -0.04892 0.00000 -0.05816 -0.05758 4.12509 R19 2.68406 0.00094 0.00000 -0.00162 -0.00162 2.68244 R20 2.68757 0.00080 0.00000 0.00093 0.00093 2.68849 A1 2.07119 0.00066 0.00000 -0.00013 0.00012 2.07131 A2 2.19992 -0.00601 0.00000 -0.00278 -0.00478 2.19514 A3 2.01176 0.00533 0.00000 0.00234 0.00388 2.01563 A4 2.06739 0.00059 0.00000 -0.00564 -0.00555 2.06185 A5 2.21692 -0.00586 0.00000 0.00753 0.00636 2.22328 A6 1.99849 0.00526 0.00000 -0.00253 -0.00176 1.99674 A7 2.12961 -0.00120 0.00000 0.00355 0.00328 2.13288 A8 2.07019 0.00058 0.00000 -0.00507 -0.00495 2.06524 A9 2.08334 0.00061 0.00000 0.00143 0.00155 2.08489 A10 2.08546 0.00062 0.00000 0.00077 0.00083 2.08630 A11 2.10152 -0.00030 0.00000 0.00343 0.00340 2.10492 A12 2.09620 -0.00032 0.00000 -0.00420 -0.00423 2.09197 A13 2.08432 0.00058 0.00000 -0.00036 -0.00029 2.08403 A14 2.09662 -0.00030 0.00000 -0.00379 -0.00383 2.09279 A15 2.10224 -0.00028 0.00000 0.00415 0.00412 2.10636 A16 2.12816 -0.00126 0.00000 0.00139 0.00102 2.12918 A17 2.06655 0.00067 0.00000 -0.00522 -0.00505 2.06150 A18 2.08839 0.00059 0.00000 0.00368 0.00382 2.09221 A19 2.11733 0.00035 0.00000 0.03071 0.02316 2.14049 A20 2.09458 -0.00132 0.00000 0.00517 0.00384 2.09842 A21 1.69781 0.00036 0.00000 -0.03226 -0.03325 1.66456 A22 2.06625 0.00001 0.00000 -0.02013 -0.02351 2.04274 A23 1.50598 0.00291 0.00000 -0.11745 -0.11636 1.38962 A24 1.60005 0.00575 0.00000 0.00234 0.00441 1.60446 A25 2.07373 -0.00140 0.00000 0.01265 0.01274 2.08647 A26 2.04451 -0.00272 0.00000 -0.01821 -0.01801 2.02650 A27 1.86147 0.00020 0.00000 0.03737 0.03576 1.89723 A28 2.04831 -0.00101 0.00000 -0.00286 -0.00300 2.04530 A29 1.62682 0.00427 0.00000 -0.02981 -0.02773 1.59910 A30 1.67525 0.00585 0.00000 0.00855 0.00764 1.68289 A31 1.41574 0.01107 0.00000 -0.04224 -0.04440 1.37134 A32 1.93704 -0.00018 0.00000 0.04528 0.04527 1.98231 A33 1.87344 -0.00151 0.00000 -0.02455 -0.02496 1.84847 A34 1.92298 -0.00104 0.00000 0.01513 0.01550 1.93847 A35 1.86979 -0.00164 0.00000 -0.02823 -0.02787 1.84192 A36 2.25983 -0.00149 0.00000 0.01076 0.01038 2.27021 D1 0.00605 -0.00004 0.00000 0.00422 0.00508 0.01112 D2 -3.10409 0.00035 0.00000 0.03104 0.03228 -3.07182 D3 3.11911 -0.00049 0.00000 -0.02105 -0.01929 3.09982 D4 0.00897 -0.00010 0.00000 0.00577 0.00791 0.01688 D5 -0.02016 -0.00022 0.00000 -0.01717 -0.01768 -0.03784 D6 3.13547 -0.00013 0.00000 -0.00505 -0.00516 3.13031 D7 -3.13625 0.00035 0.00000 0.00550 0.00435 -3.13190 D8 0.01938 0.00045 0.00000 0.01762 0.01687 0.03625 D9 1.40548 0.00400 0.00000 -0.23097 -0.23174 1.17374 D10 -1.84538 -0.00640 0.00000 -0.06151 -0.06122 -1.90660 D11 -0.16656 0.00030 0.00000 -0.07698 -0.07518 -0.24174 D12 -1.76379 0.00350 0.00000 -0.25551 -0.25547 -2.01926 D13 1.26853 -0.00689 0.00000 -0.08606 -0.08495 1.18359 D14 2.94735 -0.00019 0.00000 -0.10153 -0.09890 2.84845 D15 0.01190 0.00029 0.00000 0.01132 0.01066 0.02256 D16 -3.13988 0.00011 0.00000 0.00107 0.00087 -3.13901 D17 3.12589 -0.00024 0.00000 -0.01202 -0.01291 3.11298 D18 -0.02588 -0.00042 0.00000 -0.02228 -0.02271 -0.04859 D19 -1.61467 -0.00474 0.00000 0.10828 0.10904 -1.50563 D20 2.03958 0.00597 0.00000 0.12633 0.12660 2.16619 D21 0.18952 -0.00001 0.00000 0.10116 0.10386 0.29338 D22 1.55731 -0.00430 0.00000 0.13425 0.13544 1.69276 D23 -1.07162 0.00641 0.00000 0.15230 0.15301 -0.91861 D24 -2.92168 0.00044 0.00000 0.12713 0.13026 -2.79142 D25 -0.01619 -0.00026 0.00000 -0.01431 -0.01429 -0.03048 D26 3.12523 -0.00023 0.00000 -0.01554 -0.01533 3.10989 D27 3.13566 -0.00008 0.00000 -0.00395 -0.00435 3.13132 D28 -0.00611 -0.00005 0.00000 -0.00517 -0.00539 -0.01150 D29 0.00210 -0.00002 0.00000 0.00132 0.00164 0.00374 D30 -3.14156 0.00005 0.00000 -0.00060 -0.00055 3.14107 D31 -3.13932 -0.00004 0.00000 0.00254 0.00268 -3.13664 D32 0.00021 0.00003 0.00000 0.00062 0.00048 0.00069 D33 0.01614 0.00026 0.00000 0.01446 0.01436 0.03050 D34 -3.13966 0.00016 0.00000 0.00212 0.00155 -3.13810 D35 -3.12338 0.00019 0.00000 0.01640 0.01659 -3.10679 D36 0.00401 0.00010 0.00000 0.00406 0.00377 0.00779 D37 0.18852 0.00151 0.00000 0.09043 0.08970 0.27822 D38 -1.70166 -0.00129 0.00000 0.09081 0.09189 -1.60977 D39 2.02599 0.00302 0.00000 0.05080 0.05150 2.07749 D40 -1.92535 0.00083 0.00000 0.07243 0.06998 -1.85536 D41 2.46766 -0.00196 0.00000 0.07281 0.07218 2.53984 D42 -0.08788 0.00234 0.00000 0.03280 0.03179 -0.05609 D43 2.29238 0.00116 0.00000 0.09253 0.09085 2.38322 D44 0.40220 -0.00163 0.00000 0.09291 0.09304 0.49524 D45 -2.15334 0.00267 0.00000 0.05290 0.05265 -2.10069 D46 -0.18961 -0.00164 0.00000 -0.09244 -0.09175 -0.28136 D47 1.71613 0.00190 0.00000 -0.05887 -0.05902 1.65711 D48 -2.03119 -0.00325 0.00000 -0.05717 -0.05724 -2.08843 D49 1.92882 -0.00145 0.00000 -0.08106 -0.08031 1.84851 D50 -2.44862 0.00209 0.00000 -0.04749 -0.04758 -2.49620 D51 0.08724 -0.00306 0.00000 -0.04579 -0.04580 0.04144 D52 -2.29575 -0.00115 0.00000 -0.08736 -0.08657 -2.38232 D53 -0.39001 0.00240 0.00000 -0.05379 -0.05384 -0.44385 D54 2.14585 -0.00275 0.00000 -0.05209 -0.05206 2.09379 Item Value Threshold Converged? Maximum Force 0.050857 0.000450 NO RMS Force 0.007192 0.000300 NO Maximum Displacement 0.240510 0.001800 NO RMS Displacement 0.080303 0.001200 NO Predicted change in Energy= 7.788209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841245 -0.803078 -0.147244 2 6 0 0.761127 0.607568 -0.138119 3 6 0 1.967635 1.347952 0.022639 4 6 0 3.199923 0.732066 0.141619 5 6 0 3.276137 -0.674280 0.141487 6 6 0 2.116902 -1.416713 0.017800 7 6 0 -0.264645 -1.701678 -0.248798 8 6 0 -0.436140 1.421514 -0.208595 9 1 0 1.909130 2.437422 0.032606 10 1 0 4.108699 1.324071 0.233939 11 1 0 4.243055 -1.165405 0.234303 12 1 0 2.166736 -2.506680 0.020064 13 1 0 -0.861354 -1.784596 -1.132597 14 1 0 -0.850024 1.680310 -1.175752 15 1 0 -0.562655 -2.287440 0.596438 16 1 0 -0.577711 2.133884 0.598186 17 16 0 -2.161634 0.170885 0.264353 18 8 0 -2.503272 0.271300 1.638448 19 8 0 -2.990762 0.212883 -0.890994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412949 0.000000 3 C 2.434039 1.424666 0.000000 4 C 2.829041 2.457942 1.382753 0.000000 5 C 2.455332 2.836651 2.411582 1.408410 0.000000 6 C 1.425162 2.441342 2.768696 2.409464 1.382147 7 C 1.428561 2.529245 3.789063 4.251914 3.707426 8 C 2.565987 1.449457 2.415992 3.717384 4.277372 9 H 3.416660 2.166892 1.091085 2.141557 3.400478 10 H 3.917438 3.443550 2.151598 1.088516 2.166821 11 H 3.442263 3.925042 3.396955 2.167283 1.088462 12 H 2.164989 3.420424 3.859772 3.401724 2.145508 13 H 2.198440 3.056776 4.376140 4.944814 4.469331 14 H 3.175758 2.196194 3.079903 4.363107 4.929951 15 H 2.174241 3.266962 4.466283 4.845747 4.188745 16 H 3.345871 2.159693 2.725386 4.055128 4.790251 17 S 3.183598 2.982483 4.300555 5.392242 5.504430 18 O 3.940658 3.731698 4.874323 5.914325 6.044550 19 O 4.033562 3.846982 5.168057 6.297652 6.413041 6 7 8 9 10 6 C 0.000000 7 C 2.413306 0.000000 8 C 3.824240 3.128155 0.000000 9 H 3.859759 4.683656 2.567205 0.000000 10 H 3.394976 5.339881 4.567373 2.473497 0.000000 11 H 2.151872 4.565122 5.364996 4.297470 2.493099 12 H 1.091108 2.575253 4.717834 4.950824 4.300188 13 H 3.213839 1.069597 3.363588 5.182539 6.019357 14 H 4.451827 3.555244 1.083360 3.105846 5.167501 15 H 2.876284 1.070677 3.797423 5.362084 5.915738 16 H 4.494945 3.940423 1.085546 2.568345 4.769792 17 S 4.570243 2.714477 2.182906 4.664977 6.375566 18 O 5.178986 3.530693 3.001265 5.171084 6.840990 19 O 5.437805 3.392591 2.907327 5.459905 7.273415 11 12 13 14 15 11 H 0.000000 12 H 2.481132 0.000000 13 H 5.320414 3.319542 0.000000 14 H 6.002150 5.297329 3.465193 0.000000 15 H 4.948227 2.798186 1.825277 4.355028 0.000000 16 H 5.852992 5.422274 4.293081 1.851146 4.421350 17 S 6.542676 5.095470 2.732417 2.464262 2.951335 18 O 7.039082 5.669684 3.821164 3.555034 3.376230 19 O 7.449435 5.901342 2.929620 2.610975 3.789429 16 17 18 19 16 H 0.000000 17 S 2.544331 0.000000 18 O 2.873874 1.419485 0.000000 19 O 3.425014 1.422689 2.576652 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899606 0.798373 -0.165388 2 6 0 -0.733563 -0.603557 -0.224106 3 6 0 -1.887403 -1.423959 -0.065154 4 6 0 -3.150748 -0.891808 0.115898 5 6 0 -3.312365 0.505675 0.183290 6 6 0 -2.204698 1.323521 0.062740 7 6 0 0.146002 1.767621 -0.255117 8 6 0 0.508353 -1.337534 -0.364989 9 1 0 -1.762441 -2.507037 -0.107497 10 1 0 -4.018630 -1.542695 0.205302 11 1 0 -4.304147 0.931098 0.325179 12 1 0 -2.320672 2.407086 0.117082 13 1 0 0.709716 1.926954 -1.150034 14 1 0 0.907950 -1.526542 -1.354062 15 1 0 0.433095 2.332343 0.608026 16 1 0 0.717201 -2.075132 0.403608 17 16 0 2.167988 -0.004499 0.118444 18 8 0 2.556264 -0.144902 1.476555 19 8 0 2.963023 0.056891 -1.059773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2783275 0.5790572 0.5197516 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 330.3517267485 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.014834 0.002531 -0.006139 Ang= -1.86 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) = 0.531749318702E-01 A.U. after 20 cycles NFock= 19 Conv=0.32D-08 -V/T= 1.0016 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 -0.001024316 -0.011127900 -0.003111452 2 6 -0.001272601 0.011299936 -0.004164273 3 6 0.004333948 0.000469689 0.004260217 4 6 -0.002449309 0.003258153 -0.000062253 5 6 -0.002348807 -0.003785509 -0.000253373 6 6 0.005395996 -0.000205641 0.004646414 7 6 -0.041375835 0.046587637 0.012844896 8 6 -0.042056861 -0.037300509 0.012995484 9 1 0.000029990 -0.000086657 -0.000163540 10 1 0.000098452 0.000026203 -0.000251496 11 1 0.000074967 -0.000001449 -0.000169675 12 1 -0.000005609 0.000091576 -0.000040810 13 1 0.001850788 -0.001939691 -0.003470808 14 1 0.004337460 0.003126530 -0.001889776 15 1 0.007746924 -0.011309302 -0.002684288 16 1 0.005855996 0.008165770 -0.004838009 17 16 0.067998011 -0.008818575 -0.015892757 18 8 -0.002884048 0.001150673 0.000497806 19 8 -0.004305147 0.000399068 0.001747694 ------------------------------------------------------------------- Cartesian Forces: Max 0.067998011 RMS 0.015182371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038947847 RMS 0.005670992 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03554 0.00247 0.00463 0.01102 0.01209 Eigenvalues --- 0.01220 0.01426 0.01565 0.01880 0.02316 Eigenvalues --- 0.02473 0.02702 0.02768 0.02952 0.03451 Eigenvalues --- 0.03588 0.03664 0.04097 0.05046 0.05471 Eigenvalues --- 0.05915 0.06162 0.06198 0.07235 0.08840 Eigenvalues --- 0.10912 0.11182 0.11212 0.11892 0.13591 Eigenvalues --- 0.15121 0.15469 0.16408 0.23001 0.25577 Eigenvalues --- 0.25656 0.26198 0.26486 0.27002 0.27135 Eigenvalues --- 0.27788 0.28134 0.38872 0.39098 0.46629 Eigenvalues --- 0.49284 0.51436 0.52564 0.53467 0.53796 Eigenvalues --- 0.68224 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 0.65712 0.40289 -0.28873 -0.27581 0.18195 D19 A23 A31 D24 D44 1 0.16652 -0.16389 -0.15050 0.11107 0.10390 RFO step: Lambda0=2.961396745D-02 Lambda=-3.43131121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.10124991 RMS(Int)= 0.01358394 Iteration 2 RMS(Cart)= 0.01455750 RMS(Int)= 0.00160789 Iteration 3 RMS(Cart)= 0.00033373 RMS(Int)= 0.00156740 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00156740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67009 0.00283 0.00000 0.00587 0.00555 2.67564 R2 2.69317 0.00328 0.00000 0.03541 0.03518 2.72835 R3 2.69959 -0.00378 0.00000 -0.04250 -0.04286 2.65673 R4 2.69223 0.00244 0.00000 0.03120 0.03099 2.72322 R5 2.73908 -0.00433 0.00000 -0.03560 -0.03508 2.70399 R6 2.61302 -0.00186 0.00000 -0.02773 -0.02754 2.58549 R7 2.06185 -0.00009 0.00000 0.00026 0.00026 2.06211 R8 2.66151 0.00344 0.00000 0.03065 0.03110 2.69261 R9 2.05700 0.00008 0.00000 0.00074 0.00074 2.05773 R10 2.61188 -0.00232 0.00000 -0.02998 -0.02973 2.58214 R11 2.05689 0.00005 0.00000 0.00054 0.00054 2.05743 R12 2.06190 -0.00009 0.00000 -0.00006 -0.00006 2.06184 R13 2.02125 0.00199 0.00000 0.01189 0.01189 2.03314 R14 2.02329 0.00191 0.00000 0.01110 0.01110 2.03439 R15 5.12962 -0.03895 0.00000 0.16070 0.15980 5.28942 R16 2.04725 0.00078 0.00000 0.00416 0.00416 2.05141 R17 2.05138 0.00100 0.00000 0.00789 0.00789 2.05927 R18 4.12509 -0.03608 0.00000 -0.03895 -0.03798 4.08712 R19 2.68244 0.00126 0.00000 0.00025 0.00025 2.68268 R20 2.68849 0.00110 0.00000 0.00414 0.00414 2.69264 A1 2.07131 -0.00011 0.00000 -0.00363 -0.00322 2.06809 A2 2.19514 -0.00374 0.00000 -0.00709 -0.01083 2.18431 A3 2.01563 0.00382 0.00000 0.00918 0.01202 2.02765 A4 2.06185 0.00014 0.00000 -0.00633 -0.00603 2.05582 A5 2.22328 -0.00452 0.00000 -0.00681 -0.00948 2.21380 A6 1.99674 0.00435 0.00000 0.01128 0.01294 2.00968 A7 2.13288 -0.00097 0.00000 0.00263 0.00205 2.13494 A8 2.06524 0.00049 0.00000 -0.01155 -0.01134 2.05390 A9 2.08489 0.00048 0.00000 0.00864 0.00889 2.09378 A10 2.08630 0.00096 0.00000 0.00314 0.00319 2.08949 A11 2.10492 -0.00046 0.00000 0.00922 0.00919 2.11411 A12 2.09197 -0.00050 0.00000 -0.01236 -0.01239 2.07958 A13 2.08403 0.00090 0.00000 0.00202 0.00212 2.08615 A14 2.09279 -0.00047 0.00000 -0.01227 -0.01232 2.08047 A15 2.10636 -0.00043 0.00000 0.01025 0.01019 2.11655 A16 2.12918 -0.00095 0.00000 0.00110 0.00042 2.12960 A17 2.06150 0.00046 0.00000 -0.01229 -0.01200 2.04950 A18 2.09221 0.00048 0.00000 0.01084 0.01109 2.10330 A19 2.14049 0.00083 0.00000 0.02704 0.01956 2.16005 A20 2.09842 -0.00122 0.00000 -0.00107 -0.00053 2.09790 A21 1.66456 0.00013 0.00000 -0.02696 -0.02853 1.63603 A22 2.04274 0.00094 0.00000 -0.02966 -0.02503 2.01771 A23 1.38962 0.00214 0.00000 -0.13458 -0.13306 1.25656 A24 1.60446 0.00724 0.00000 0.10152 0.10332 1.70778 A25 2.08647 -0.00129 0.00000 0.01826 0.01828 2.10475 A26 2.02650 -0.00259 0.00000 -0.02083 -0.02069 2.00581 A27 1.89723 -0.00035 0.00000 0.02257 0.01909 1.91632 A28 2.04530 -0.00112 0.00000 -0.01689 -0.01702 2.02828 A29 1.59910 0.00405 0.00000 -0.02282 -0.02020 1.57890 A30 1.68289 0.00605 0.00000 0.03659 0.03650 1.71939 A31 1.37134 0.00780 0.00000 -0.04778 -0.05136 1.31998 A32 1.98231 0.00087 0.00000 0.07887 0.07897 2.06127 A33 1.84847 -0.00113 0.00000 -0.04172 -0.04227 1.80620 A34 1.93847 -0.00045 0.00000 0.02491 0.02623 1.96470 A35 1.84192 -0.00090 0.00000 -0.03464 -0.03477 1.80714 A36 2.27021 -0.00196 0.00000 -0.00366 -0.00428 2.26592 D1 0.01112 -0.00016 0.00000 0.00050 0.00144 0.01256 D2 -3.07182 0.00039 0.00000 0.04127 0.04248 -3.02934 D3 3.09982 -0.00077 0.00000 -0.03603 -0.03416 3.06566 D4 0.01688 -0.00021 0.00000 0.00474 0.00688 0.02376 D5 -0.03784 -0.00024 0.00000 -0.02097 -0.02164 -0.05949 D6 3.13031 -0.00013 0.00000 -0.00542 -0.00572 3.12459 D7 -3.13190 0.00052 0.00000 0.01231 0.01143 -3.12047 D8 0.03625 0.00063 0.00000 0.02786 0.02735 0.06360 D9 1.17374 0.00257 0.00000 -0.27751 -0.27801 0.89573 D10 -1.90660 -0.00841 0.00000 -0.20277 -0.20175 -2.10835 D11 -0.24174 -0.00006 0.00000 -0.10047 -0.09817 -0.33991 D12 -2.01926 0.00189 0.00000 -0.31334 -0.31326 -2.33252 D13 1.18359 -0.00909 0.00000 -0.23860 -0.23700 0.94659 D14 2.84845 -0.00074 0.00000 -0.13630 -0.13342 2.71502 D15 0.02256 0.00046 0.00000 0.02026 0.01968 0.04224 D16 -3.13901 0.00016 0.00000 0.00351 0.00350 -3.13551 D17 3.11298 -0.00029 0.00000 -0.01582 -0.01726 3.09573 D18 -0.04859 -0.00060 0.00000 -0.03258 -0.03344 -0.08203 D19 -1.50563 -0.00352 0.00000 0.14776 0.14866 -1.35697 D20 2.16619 0.00655 0.00000 0.19117 0.19090 2.35709 D21 0.29338 0.00067 0.00000 0.14300 0.14516 0.43854 D22 1.69276 -0.00288 0.00000 0.18771 0.18929 1.88204 D23 -0.91861 0.00719 0.00000 0.23113 0.23153 -0.68708 D24 -2.79142 0.00131 0.00000 0.18295 0.18579 -2.60563 D25 -0.03048 -0.00037 0.00000 -0.02108 -0.02125 -0.05172 D26 3.10989 -0.00038 0.00000 -0.02379 -0.02366 3.08624 D27 3.13132 -0.00006 0.00000 -0.00391 -0.00448 3.12683 D28 -0.01150 -0.00007 0.00000 -0.00662 -0.00689 -0.01839 D29 0.00374 -0.00006 0.00000 0.00025 0.00061 0.00435 D30 3.14107 0.00005 0.00000 -0.00124 -0.00108 3.13999 D31 -3.13664 -0.00005 0.00000 0.00293 0.00295 -3.13369 D32 0.00069 0.00006 0.00000 0.00143 0.00127 0.00195 D33 0.03050 0.00037 0.00000 0.02082 0.02089 0.05140 D34 -3.13810 0.00026 0.00000 0.00466 0.00414 -3.13396 D35 -3.10679 0.00026 0.00000 0.02238 0.02267 -3.08412 D36 0.00779 0.00015 0.00000 0.00622 0.00592 0.01371 D37 0.27822 0.00206 0.00000 0.12150 0.12078 0.39900 D38 -1.60977 -0.00046 0.00000 0.11852 0.12033 -1.48943 D39 2.07749 0.00319 0.00000 0.07930 0.08054 2.15803 D40 -1.85536 0.00124 0.00000 0.08919 0.08390 -1.77146 D41 2.53984 -0.00127 0.00000 0.08621 0.08345 2.62329 D42 -0.05609 0.00238 0.00000 0.04699 0.04365 -0.01244 D43 2.38322 0.00177 0.00000 0.13098 0.13093 2.51416 D44 0.49524 -0.00074 0.00000 0.12800 0.13049 0.62572 D45 -2.10069 0.00290 0.00000 0.08879 0.09069 -2.01000 D46 -0.28136 -0.00225 0.00000 -0.12659 -0.12570 -0.40707 D47 1.65711 0.00133 0.00000 -0.05960 -0.05982 1.59729 D48 -2.08843 -0.00304 0.00000 -0.07644 -0.07646 -2.16490 D49 1.84851 -0.00205 0.00000 -0.11078 -0.10977 1.73874 D50 -2.49620 0.00153 0.00000 -0.04379 -0.04389 -2.54009 D51 0.04144 -0.00284 0.00000 -0.06063 -0.06053 -0.01909 D52 -2.38232 -0.00205 0.00000 -0.12776 -0.12698 -2.50930 D53 -0.44385 0.00153 0.00000 -0.06077 -0.06109 -0.50495 D54 2.09379 -0.00284 0.00000 -0.07761 -0.07774 2.01606 Item Value Threshold Converged? Maximum Force 0.038948 0.000450 NO RMS Force 0.005671 0.000300 NO Maximum Displacement 0.366962 0.001800 NO RMS Displacement 0.109230 0.001200 NO Predicted change in Energy=-6.688394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846501 -0.821854 -0.223593 2 6 0 0.749846 0.590654 -0.209002 3 6 0 1.952911 1.343882 0.039905 4 6 0 3.170228 0.742949 0.210025 5 6 0 3.262883 -0.678894 0.205458 6 6 0 2.133509 -1.426768 0.025789 7 6 0 -0.237570 -1.705945 -0.363882 8 6 0 -0.446512 1.369790 -0.304547 9 1 0 1.875271 2.432211 0.056523 10 1 0 4.075187 1.333036 0.346271 11 1 0 4.236009 -1.148234 0.340052 12 1 0 2.184898 -2.516633 0.026589 13 1 0 -0.969320 -1.634833 -1.149393 14 1 0 -0.933323 1.519370 -1.263233 15 1 0 -0.447662 -2.431240 0.403432 16 1 0 -0.515021 2.194873 0.403997 17 16 0 -2.133914 0.209395 0.391087 18 8 0 -2.386076 0.390968 1.776278 19 8 0 -3.035452 0.237255 -0.711972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415887 0.000000 3 C 2.446219 1.441066 0.000000 4 C 2.834844 2.461103 1.368182 0.000000 5 C 2.458337 2.845854 2.415586 1.424866 0.000000 6 C 1.443780 2.457568 2.776565 2.411721 1.366412 7 C 1.405883 2.504665 3.776598 4.235509 3.692174 8 C 2.545926 1.430892 2.424160 3.706551 4.268117 9 H 3.424291 2.174492 1.091221 2.134030 3.409784 10 H 3.923354 3.452152 2.144302 1.088906 2.174289 11 H 3.451519 3.934276 3.393120 2.174711 1.088747 12 H 2.173976 3.430760 3.867502 3.410190 2.138066 13 H 2.194367 2.965242 4.338964 4.963640 4.545435 14 H 3.119287 2.192481 3.171641 4.428594 4.959593 15 H 2.158272 3.307710 4.488479 4.816846 4.108290 16 H 3.368717 2.132880 2.635799 3.965699 4.750843 17 S 3.213126 2.970107 4.255882 5.333984 5.472561 18 O 3.989984 3.716883 4.769680 5.783558 5.960102 19 O 4.053367 3.834886 5.164660 6.294146 6.430399 6 7 8 9 10 6 C 0.000000 7 C 2.419049 0.000000 8 C 3.819209 3.083394 0.000000 9 H 3.867732 4.665315 2.578718 0.000000 10 H 3.389593 5.323494 4.568443 2.476241 0.000000 11 H 2.144027 4.562836 5.355553 4.298030 2.486484 12 H 1.091076 2.584189 4.705130 4.958610 4.300621 13 H 3.324438 1.075891 3.164625 5.107521 6.040886 14 H 4.443733 3.419877 1.085559 3.234692 5.264066 15 H 2.795357 1.076551 3.866401 5.400881 5.884658 16 H 4.502670 3.985348 1.089721 2.427048 4.670771 17 S 4.584906 2.799040 2.162810 4.596347 6.310112 18 O 5.176391 3.686924 3.008294 5.028251 6.684334 19 O 5.480093 3.424228 2.855038 5.433564 7.271987 11 12 13 14 15 11 H 0.000000 12 H 2.485524 0.000000 13 H 5.436053 3.479884 0.000000 14 H 6.033956 5.260823 3.156462 0.000000 15 H 4.856634 2.660766 1.821443 4.315200 0.000000 16 H 5.809711 5.443371 4.157651 1.846872 4.626603 17 S 6.513193 5.120178 2.670306 2.427804 3.133137 18 O 6.948662 5.692922 3.830224 3.552803 3.688769 19 O 7.476662 5.948229 2.822225 2.523223 3.880934 16 17 18 19 16 H 0.000000 17 S 2.561856 0.000000 18 O 2.939060 1.419615 0.000000 19 O 3.380862 1.424882 2.576181 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919591 0.830056 -0.224526 2 6 0 -0.713230 -0.565476 -0.345528 3 6 0 -1.841834 -1.433363 -0.122599 4 6 0 -3.093110 -0.951156 0.148892 5 6 0 -3.295756 0.453064 0.280586 6 6 0 -2.237001 1.303412 0.128836 7 6 0 0.085271 1.808385 -0.322663 8 6 0 0.534349 -1.232988 -0.558663 9 1 0 -1.679436 -2.508838 -0.210602 10 1 0 -3.942543 -1.622727 0.263662 11 1 0 -4.295237 0.827702 0.495192 12 1 0 -2.372586 2.380977 0.233317 13 1 0 0.784065 1.868015 -1.138551 14 1 0 0.987441 -1.255570 -1.544886 15 1 0 0.273015 2.476319 0.500487 16 1 0 0.698542 -2.110202 0.066659 17 16 0 2.156497 -0.006605 0.177793 18 8 0 2.484339 -0.291052 1.529429 19 8 0 3.006687 0.138352 -0.956426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2282871 0.5821584 0.5248143 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 330.4385723565 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 -0.025777 0.003246 -0.004862 Ang= -3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.456058065981E-01 A.U. after 19 cycles NFock= 18 Conv=0.72D-08 -V/T= 1.0013 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 -0.009259301 -0.021365240 -0.005628494 2 6 -0.007670549 0.018686307 -0.006189559 3 6 0.004451021 0.001647551 0.006522184 4 6 -0.001836530 0.004753588 -0.000036525 5 6 -0.001356776 -0.005175502 -0.000268284 6 6 0.005740267 -0.001519800 0.006426019 7 6 -0.022055294 0.035845364 0.014824676 8 6 -0.013582659 -0.021823154 0.010703949 9 1 -0.000058183 0.000000706 -0.000151343 10 1 0.000208088 -0.000068563 -0.000189477 11 1 0.000165493 0.000109574 -0.000013051 12 1 -0.000127560 -0.000001937 -0.000050471 13 1 0.000941428 0.001006074 -0.000618119 14 1 0.000896506 -0.000825158 -0.001115665 15 1 0.008335436 -0.011231129 -0.008177387 16 1 0.002955846 0.007337140 -0.006909196 17 16 0.037239660 -0.008398480 -0.011768470 18 8 -0.001156148 0.001294356 0.001093038 19 8 -0.003830744 -0.000271695 0.001546175 ------------------------------------------------------------------- Cartesian Forces: Max 0.037239660 RMS 0.010241005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022882643 RMS 0.003977426 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04379 0.00344 0.00466 0.01098 0.01211 Eigenvalues --- 0.01220 0.01424 0.01871 0.02008 0.02314 Eigenvalues --- 0.02467 0.02700 0.02767 0.02952 0.03423 Eigenvalues --- 0.03570 0.03716 0.04051 0.04981 0.05410 Eigenvalues --- 0.05881 0.06112 0.06179 0.07237 0.08824 Eigenvalues --- 0.10911 0.11172 0.11194 0.11681 0.13116 Eigenvalues --- 0.15108 0.15462 0.16337 0.22970 0.25576 Eigenvalues --- 0.25653 0.26191 0.26484 0.26991 0.27114 Eigenvalues --- 0.27787 0.28133 0.38414 0.38984 0.46472 Eigenvalues --- 0.49284 0.51434 0.52474 0.53451 0.53786 Eigenvalues --- 0.68166 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 0.60880 0.42348 -0.29365 -0.28207 0.20406 D19 A23 A31 D24 D44 1 0.18830 -0.16031 -0.14627 0.12570 0.11478 RFO step: Lambda0=5.565239786D-03 Lambda=-2.89824336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.09353135 RMS(Int)= 0.01388273 Iteration 2 RMS(Cart)= 0.01284736 RMS(Int)= 0.00122351 Iteration 3 RMS(Cart)= 0.00039683 RMS(Int)= 0.00114555 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00114555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67564 0.01098 0.00000 0.03773 0.03696 2.71260 R2 2.72835 0.00514 0.00000 0.03325 0.03317 2.76151 R3 2.65673 -0.01068 0.00000 -0.05487 -0.05486 2.60188 R4 2.72322 0.00411 0.00000 0.02597 0.02586 2.74908 R5 2.70399 -0.00894 0.00000 -0.05731 -0.05797 2.64602 R6 2.58549 -0.00079 0.00000 -0.02012 -0.02003 2.56546 R7 2.06211 0.00000 0.00000 -0.00014 -0.00014 2.06197 R8 2.69261 0.00550 0.00000 0.03044 0.03065 2.72325 R9 2.05773 0.00011 0.00000 0.00059 0.00059 2.05833 R10 2.58214 -0.00109 0.00000 -0.02191 -0.02180 2.56034 R11 2.05743 0.00010 0.00000 0.00048 0.00048 2.05791 R12 2.06184 0.00000 0.00000 -0.00046 -0.00046 2.06137 R13 2.03314 -0.00012 0.00000 0.01367 0.01367 2.04681 R14 2.03439 0.00011 0.00000 0.01332 0.01332 2.04770 R15 5.28942 -0.02288 0.00000 -0.13593 -0.13509 5.15433 R16 2.05141 0.00047 0.00000 0.00421 0.00421 2.05562 R17 2.05927 0.00088 0.00000 0.00647 0.00647 2.06574 R18 4.08712 -0.01657 0.00000 0.00758 0.00730 4.09442 R19 2.68268 0.00144 0.00000 0.00356 0.00356 2.68624 R20 2.69264 0.00122 0.00000 0.00686 0.00686 2.69950 A1 2.06809 -0.00124 0.00000 -0.01001 -0.00983 2.05827 A2 2.18431 -0.00066 0.00000 -0.01069 -0.01224 2.17206 A3 2.02765 0.00185 0.00000 0.01857 0.01950 2.04716 A4 2.05582 -0.00042 0.00000 -0.00296 -0.00267 2.05315 A5 2.21380 -0.00305 0.00000 -0.03417 -0.03655 2.17725 A6 2.00968 0.00341 0.00000 0.03443 0.03601 2.04569 A7 2.13494 -0.00077 0.00000 -0.00039 -0.00077 2.13416 A8 2.05390 0.00029 0.00000 -0.00973 -0.00959 2.04432 A9 2.09378 0.00047 0.00000 0.00973 0.00989 2.10367 A10 2.08949 0.00152 0.00000 0.00540 0.00537 2.09486 A11 2.11411 -0.00060 0.00000 0.00726 0.00727 2.12138 A12 2.07958 -0.00092 0.00000 -0.01266 -0.01264 2.06694 A13 2.08615 0.00149 0.00000 0.00560 0.00558 2.09173 A14 2.08047 -0.00092 0.00000 -0.01314 -0.01313 2.06734 A15 2.11655 -0.00057 0.00000 0.00756 0.00756 2.12412 A16 2.12960 -0.00060 0.00000 0.00136 0.00110 2.13069 A17 2.04950 0.00015 0.00000 -0.01022 -0.01010 2.03939 A18 2.10330 0.00045 0.00000 0.00873 0.00887 2.11218 A19 2.16005 0.00105 0.00000 0.02584 0.02378 2.18383 A20 2.09790 -0.00105 0.00000 -0.00392 -0.01046 2.08744 A21 1.63603 -0.00037 0.00000 0.00134 -0.00106 1.63497 A22 2.01771 0.00108 0.00000 -0.00727 -0.00581 2.01190 A23 1.25656 0.00102 0.00000 -0.05858 -0.05659 1.19997 A24 1.70778 0.00804 0.00000 0.17649 0.17704 1.88482 A25 2.10475 -0.00027 0.00000 0.02483 0.02486 2.12960 A26 2.00581 -0.00096 0.00000 0.00397 0.00447 2.01028 A27 1.91632 -0.00193 0.00000 -0.03059 -0.03303 1.88329 A28 2.02828 -0.00154 0.00000 -0.03303 -0.03289 1.99539 A29 1.57890 0.00220 0.00000 -0.01868 -0.01862 1.56028 A30 1.71939 0.00478 0.00000 0.05508 0.05743 1.77682 A31 1.31998 0.00448 0.00000 -0.00820 -0.01098 1.30899 A32 2.06127 0.00145 0.00000 0.07275 0.07326 2.13453 A33 1.80620 -0.00125 0.00000 -0.04585 -0.04601 1.76019 A34 1.96470 -0.00015 0.00000 0.02279 0.02353 1.98823 A35 1.80714 -0.00034 0.00000 -0.02334 -0.02411 1.78303 A36 2.26592 -0.00152 0.00000 -0.01875 -0.01872 2.24720 D1 0.01256 -0.00045 0.00000 -0.01188 -0.01221 0.00035 D2 -3.02934 0.00011 0.00000 0.02056 0.01976 -3.00958 D3 3.06566 -0.00104 0.00000 -0.04096 -0.04164 3.02401 D4 0.02376 -0.00049 0.00000 -0.00853 -0.00968 0.01408 D5 -0.05949 0.00007 0.00000 -0.00417 -0.00420 -0.06369 D6 3.12459 -0.00001 0.00000 -0.00083 -0.00102 3.12357 D7 -3.12047 0.00072 0.00000 0.02365 0.02459 -3.09589 D8 0.06360 0.00064 0.00000 0.02699 0.02777 0.09137 D9 0.89573 -0.00006 0.00000 -0.15757 -0.15770 0.73803 D10 -2.10835 -0.00987 0.00000 -0.28998 -0.28837 -2.39672 D11 -0.33991 -0.00087 0.00000 -0.08314 -0.08267 -0.42258 D12 -2.33252 -0.00077 0.00000 -0.18731 -0.18828 -2.52080 D13 0.94659 -0.01059 0.00000 -0.31973 -0.31895 0.62763 D14 2.71502 -0.00159 0.00000 -0.11289 -0.11326 2.60177 D15 0.04224 0.00056 0.00000 0.02104 0.02157 0.06381 D16 -3.13551 0.00026 0.00000 0.00861 0.00908 -3.12643 D17 3.09573 -0.00028 0.00000 -0.01130 -0.01191 3.08381 D18 -0.08203 -0.00058 0.00000 -0.02372 -0.02440 -0.10643 D19 -1.35697 0.00025 0.00000 0.14663 0.14649 -1.21049 D20 2.35709 0.00573 0.00000 0.16541 0.16418 2.52127 D21 0.43854 0.00158 0.00000 0.11443 0.11190 0.55044 D22 1.88204 0.00098 0.00000 0.18006 0.18022 2.06226 D23 -0.68708 0.00645 0.00000 0.19883 0.19791 -0.48917 D24 -2.60563 0.00230 0.00000 0.14785 0.14563 -2.46001 D25 -0.05172 -0.00033 0.00000 -0.01402 -0.01440 -0.06612 D26 3.08624 -0.00035 0.00000 -0.01536 -0.01560 3.07064 D27 3.12683 -0.00002 0.00000 -0.00093 -0.00109 3.12574 D28 -0.01839 -0.00003 0.00000 -0.00227 -0.00230 -0.02069 D29 0.00435 -0.00011 0.00000 -0.00297 -0.00310 0.00125 D30 3.13999 0.00009 0.00000 0.00089 0.00102 3.14101 D31 -3.13369 -0.00010 0.00000 -0.00170 -0.00198 -3.13566 D32 0.00195 0.00010 0.00000 0.00216 0.00215 0.00410 D33 0.05140 0.00030 0.00000 0.01234 0.01266 0.06405 D34 -3.13396 0.00038 0.00000 0.00845 0.00889 -3.12508 D35 -3.08412 0.00009 0.00000 0.00847 0.00847 -3.07565 D36 0.01371 0.00017 0.00000 0.00458 0.00470 0.01841 D37 0.39900 0.00244 0.00000 0.10339 0.10324 0.50224 D38 -1.48943 0.00061 0.00000 0.08824 0.08758 -1.40186 D39 2.15803 0.00323 0.00000 0.08713 0.08653 2.24456 D40 -1.77146 0.00135 0.00000 0.06806 0.06738 -1.70408 D41 2.62329 -0.00049 0.00000 0.05290 0.05172 2.67501 D42 -0.01244 0.00213 0.00000 0.05180 0.05068 0.03824 D43 2.51416 0.00258 0.00000 0.12786 0.13086 2.64502 D44 0.62572 0.00074 0.00000 0.11271 0.11519 0.74092 D45 -2.01000 0.00336 0.00000 0.11160 0.11415 -1.89585 D46 -0.40707 -0.00258 0.00000 -0.11020 -0.11060 -0.51767 D47 1.59729 0.00052 0.00000 -0.03597 -0.03628 1.56101 D48 -2.16490 -0.00222 0.00000 -0.06542 -0.06569 -2.23059 D49 1.73874 -0.00239 0.00000 -0.09866 -0.09870 1.64004 D50 -2.54009 0.00072 0.00000 -0.02444 -0.02438 -2.56447 D51 -0.01909 -0.00203 0.00000 -0.05389 -0.05379 -0.07288 D52 -2.50930 -0.00317 0.00000 -0.13075 -0.13107 -2.64037 D53 -0.50495 -0.00006 0.00000 -0.05652 -0.05674 -0.56169 D54 2.01606 -0.00281 0.00000 -0.08597 -0.08615 1.92990 Item Value Threshold Converged? Maximum Force 0.022883 0.000450 NO RMS Force 0.003977 0.000300 NO Maximum Displacement 0.399833 0.001800 NO RMS Displacement 0.099924 0.001200 NO Predicted change in Energy=-1.942316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823136 -0.813531 -0.275244 2 6 0 0.741817 0.619569 -0.264247 3 6 0 1.951220 1.361644 0.056649 4 6 0 3.143673 0.748113 0.268002 5 6 0 3.226168 -0.690574 0.258203 6 6 0 2.111700 -1.428398 0.036250 7 6 0 -0.256807 -1.653780 -0.428312 8 6 0 -0.444424 1.352600 -0.391114 9 1 0 1.876540 2.450043 0.076936 10 1 0 4.054905 1.318542 0.443123 11 1 0 4.195679 -1.155803 0.430060 12 1 0 2.149335 -2.518574 0.039871 13 1 0 -1.066415 -1.506092 -1.132505 14 1 0 -1.002454 1.389709 -1.324125 15 1 0 -0.338701 -2.538584 0.191849 16 1 0 -0.487026 2.273695 0.196024 17 16 0 -2.044211 0.189093 0.492862 18 8 0 -2.236226 0.433743 1.879922 19 8 0 -3.015514 0.168570 -0.554422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435447 0.000000 3 C 2.472673 1.454752 0.000000 4 C 2.849340 2.463479 1.357585 0.000000 5 C 2.464599 2.856822 2.424400 1.441084 0.000000 6 C 1.461330 2.482146 2.794728 2.419893 1.354876 7 C 1.376854 2.488430 3.768733 4.221044 3.678340 8 C 2.512421 1.400213 2.437147 3.697876 4.250814 9 H 3.447405 2.180513 1.091147 2.130422 3.423131 10 H 3.937780 3.459117 2.139325 1.089219 2.181180 11 H 3.462462 3.945018 3.393312 2.181255 1.089001 12 H 2.182951 3.452758 3.885308 3.422279 2.132797 13 H 2.187451 2.922671 4.329447 4.976716 4.585347 14 H 3.047490 2.181499 3.260600 4.487415 4.971176 15 H 2.131631 3.368898 4.524798 4.789061 4.015948 16 H 3.386677 2.111406 2.606973 3.938853 4.751691 17 S 3.133197 2.918985 4.186720 5.222759 5.348437 18 O 3.944633 3.674334 4.660474 5.624982 5.807909 19 O 3.972115 3.795409 5.144441 6.240820 6.352722 6 7 8 9 10 6 C 0.000000 7 C 2.424137 0.000000 8 C 3.801363 3.012458 0.000000 9 H 3.885777 4.652720 2.609660 0.000000 10 H 3.389288 5.308951 4.576142 2.481866 0.000000 11 H 2.138308 4.561734 5.338255 4.301769 2.478380 12 H 1.090831 2.599343 4.679671 4.976238 4.303169 13 H 3.387098 1.083127 3.018055 5.076882 6.057151 14 H 4.414782 3.259033 1.087789 3.372816 5.357715 15 H 2.694659 1.083598 3.936031 5.459569 5.851866 16 H 4.525969 3.983448 1.093143 2.373126 4.647851 17 S 4.482898 2.727555 2.166675 4.545017 6.203011 18 O 5.076530 3.688332 3.035202 4.922506 6.513492 19 O 5.402547 3.308674 2.835330 5.434696 7.232451 11 12 13 14 15 11 H 0.000000 12 H 2.489360 0.000000 13 H 5.500358 3.569402 0.000000 14 H 6.047923 5.202782 2.902839 0.000000 15 H 4.746518 2.492754 1.830169 4.262656 0.000000 16 H 5.808954 5.471803 4.048144 1.832472 4.814566 17 S 6.383488 5.012234 2.543925 2.414162 3.231036 18 O 6.782194 5.597777 3.769103 3.563984 3.909593 19 O 7.397598 5.852315 2.633943 2.477102 3.879552 16 17 18 19 16 H 0.000000 17 S 2.618874 0.000000 18 O 3.046413 1.421499 0.000000 19 O 3.374606 1.428514 2.569754 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878771 0.843577 -0.275165 2 6 0 -0.692961 -0.569717 -0.444230 3 6 0 -1.825180 -1.437920 -0.160314 4 6 0 -3.045278 -0.950041 0.180821 5 6 0 -3.232596 0.468548 0.351816 6 6 0 -2.189022 1.313273 0.169935 7 6 0 0.126860 1.778755 -0.374543 8 6 0 0.534403 -1.186412 -0.716008 9 1 0 -1.670526 -2.511676 -0.277494 10 1 0 -3.901290 -1.607456 0.327269 11 1 0 -4.222138 0.831959 0.625061 12 1 0 -2.305572 2.388870 0.309286 13 1 0 0.904076 1.780319 -1.128927 14 1 0 1.040168 -1.068062 -1.671770 15 1 0 0.179023 2.587191 0.345106 16 1 0 0.676904 -2.164542 -0.249194 17 16 0 2.092624 -0.013574 0.227855 18 8 0 2.379805 -0.405541 1.563724 19 8 0 2.999276 0.208066 -0.853584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1806076 0.6004898 0.5424660 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.6110394811 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.016423 0.003626 0.002165 Ang= -1.94 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) = 0.278648821244E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300887 -0.010269292 -0.003304779 2 6 0.001099627 0.007366366 -0.002895587 3 6 -0.000696440 0.000867888 0.004547095 4 6 0.000758095 0.000093116 0.000112531 5 6 0.001060832 0.000289049 0.000416477 6 6 -0.000659809 -0.001150501 0.003834687 7 6 -0.016750006 0.016470129 0.010784957 8 6 -0.004707035 -0.003625755 0.005065273 9 1 -0.000168400 -0.000025553 0.000018631 10 1 0.000107241 -0.000173013 0.000113131 11 1 0.000108001 0.000178618 0.000201345 12 1 -0.000048362 0.000014981 -0.000179512 13 1 0.002060315 0.000406913 0.001650666 14 1 -0.001117453 -0.002972011 -0.000112667 15 1 0.003258056 -0.005863394 -0.009957946 16 1 -0.000188808 0.004901878 -0.006731823 17 16 0.017883873 -0.006442424 -0.005935611 18 8 0.000484196 0.000848421 0.000545371 19 8 -0.002784811 -0.000915416 0.001827763 ------------------------------------------------------------------- Cartesian Forces: Max 0.017883873 RMS 0.005282393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012636520 RMS 0.002318447 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04313 0.00404 0.00589 0.01127 0.01218 Eigenvalues --- 0.01274 0.01424 0.01872 0.02239 0.02318 Eigenvalues --- 0.02462 0.02698 0.02765 0.02959 0.03430 Eigenvalues --- 0.03572 0.03722 0.04008 0.04960 0.05544 Eigenvalues --- 0.05877 0.06096 0.06184 0.07253 0.08820 Eigenvalues --- 0.10911 0.11165 0.11174 0.11690 0.12612 Eigenvalues --- 0.15094 0.15453 0.16252 0.23123 0.25578 Eigenvalues --- 0.25654 0.26185 0.26489 0.27009 0.27118 Eigenvalues --- 0.27788 0.28132 0.37949 0.38981 0.46384 Eigenvalues --- 0.49284 0.51434 0.52381 0.53443 0.53779 Eigenvalues --- 0.68178 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.61891 -0.43185 0.28760 0.27974 -0.20358 D19 A23 A31 D24 D44 1 -0.19251 0.15081 0.14665 -0.12287 -0.11595 RFO step: Lambda0=9.586946459D-04 Lambda=-1.78796195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.08474424 RMS(Int)= 0.00594975 Iteration 2 RMS(Cart)= 0.00621500 RMS(Int)= 0.00111196 Iteration 3 RMS(Cart)= 0.00005461 RMS(Int)= 0.00111074 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00111074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71260 0.00649 0.00000 0.03047 0.02988 2.74248 R2 2.76151 0.00119 0.00000 0.00766 0.00753 2.76905 R3 2.60188 -0.00076 0.00000 -0.01114 -0.01140 2.59048 R4 2.74908 0.00090 0.00000 0.00415 0.00411 2.75319 R5 2.64602 0.00017 0.00000 -0.02300 -0.02319 2.62283 R6 2.56546 0.00128 0.00000 0.00028 0.00044 2.56590 R7 2.06197 -0.00001 0.00000 -0.00032 -0.00032 2.06165 R8 2.72325 0.00103 0.00000 0.00823 0.00841 2.73167 R9 2.05833 0.00002 0.00000 0.00015 0.00015 2.05847 R10 2.56034 0.00189 0.00000 0.00155 0.00157 2.56192 R11 2.05791 0.00005 0.00000 0.00018 0.00018 2.05809 R12 2.06137 -0.00002 0.00000 -0.00056 -0.00056 2.06081 R13 2.04681 -0.00256 0.00000 -0.00304 -0.00304 2.04377 R14 2.04770 -0.00116 0.00000 0.00610 0.00610 2.05380 R15 5.15433 -0.01264 0.00000 -0.21935 -0.21825 4.93608 R16 2.05562 0.00057 0.00000 0.00028 0.00028 2.05590 R17 2.06574 0.00052 0.00000 -0.00153 -0.00153 2.06421 R18 4.09442 -0.00509 0.00000 0.06984 0.06909 4.16351 R19 2.68624 0.00061 0.00000 0.00307 0.00307 2.68931 R20 2.69950 0.00057 0.00000 0.00518 0.00518 2.70468 A1 2.05827 -0.00090 0.00000 -0.00700 -0.00657 2.05169 A2 2.17206 -0.00002 0.00000 -0.00967 -0.01101 2.16105 A3 2.04716 0.00086 0.00000 0.01498 0.01566 2.06281 A4 2.05315 0.00016 0.00000 0.00283 0.00275 2.05590 A5 2.17725 -0.00155 0.00000 -0.02908 -0.03055 2.14670 A6 2.04569 0.00133 0.00000 0.02488 0.02635 2.07204 A7 2.13416 -0.00042 0.00000 -0.00304 -0.00326 2.13091 A8 2.04432 0.00004 0.00000 -0.00170 -0.00159 2.04273 A9 2.10367 0.00038 0.00000 0.00470 0.00479 2.10846 A10 2.09486 0.00063 0.00000 0.00294 0.00302 2.09788 A11 2.12138 -0.00010 0.00000 0.00141 0.00137 2.12275 A12 2.06694 -0.00053 0.00000 -0.00435 -0.00439 2.06255 A13 2.09173 0.00075 0.00000 0.00456 0.00450 2.09623 A14 2.06734 -0.00061 0.00000 -0.00493 -0.00490 2.06244 A15 2.12412 -0.00014 0.00000 0.00037 0.00040 2.12452 A16 2.13069 -0.00022 0.00000 -0.00006 -0.00035 2.13034 A17 2.03939 0.00002 0.00000 -0.00017 -0.00005 2.03934 A18 2.11218 0.00022 0.00000 0.00055 0.00071 2.11288 A19 2.18383 0.00110 0.00000 0.03459 0.03303 2.21686 A20 2.08744 -0.00070 0.00000 -0.01755 -0.02147 2.06597 A21 1.63497 -0.00117 0.00000 0.00372 0.00085 1.63581 A22 2.01190 -0.00037 0.00000 -0.01620 -0.01997 1.99193 A23 1.19997 0.00147 0.00000 0.01641 0.01785 1.21782 A24 1.88482 0.00526 0.00000 0.12128 0.12241 2.00722 A25 2.12960 0.00051 0.00000 0.02004 0.01876 2.14836 A26 2.01028 0.00071 0.00000 0.02859 0.02893 2.03921 A27 1.88329 -0.00362 0.00000 -0.07134 -0.07232 1.81097 A28 1.99539 -0.00157 0.00000 -0.02414 -0.02421 1.97118 A29 1.56028 0.00107 0.00000 -0.01608 -0.01726 1.54301 A30 1.77682 0.00328 0.00000 0.04479 0.04811 1.82494 A31 1.30899 0.00400 0.00000 0.01420 0.01115 1.32014 A32 2.13453 0.00098 0.00000 0.04580 0.04672 2.18125 A33 1.76019 -0.00161 0.00000 -0.03492 -0.03503 1.72516 A34 1.98823 -0.00048 0.00000 0.00981 0.01036 1.99860 A35 1.78303 -0.00030 0.00000 -0.00652 -0.00655 1.77649 A36 2.24720 -0.00061 0.00000 -0.01711 -0.01727 2.22993 D1 0.00035 -0.00045 0.00000 -0.01686 -0.01775 -0.01740 D2 -3.00958 -0.00003 0.00000 -0.00623 -0.00729 -3.01687 D3 3.02401 -0.00098 0.00000 -0.03323 -0.03490 2.98912 D4 0.01408 -0.00056 0.00000 -0.02259 -0.02444 -0.01035 D5 -0.06369 0.00035 0.00000 0.01442 0.01475 -0.04894 D6 3.12357 0.00006 0.00000 0.00663 0.00653 3.13010 D7 -3.09589 0.00090 0.00000 0.03116 0.03264 -3.06325 D8 0.09137 0.00060 0.00000 0.02337 0.02442 0.11579 D9 0.73803 -0.00078 0.00000 -0.05819 -0.05865 0.67939 D10 -2.39672 -0.00680 0.00000 -0.21467 -0.21339 -2.61010 D11 -0.42258 -0.00150 0.00000 -0.07322 -0.07386 -0.49645 D12 -2.52080 -0.00142 0.00000 -0.07580 -0.07728 -2.59809 D13 0.62763 -0.00743 0.00000 -0.23228 -0.23203 0.39561 D14 2.60177 -0.00213 0.00000 -0.09083 -0.09250 2.50926 D15 0.06381 0.00030 0.00000 0.00991 0.01075 0.07456 D16 -3.12643 0.00032 0.00000 0.00909 0.00950 -3.11693 D17 3.08381 -0.00030 0.00000 -0.00393 -0.00353 3.08028 D18 -0.10643 -0.00028 0.00000 -0.00476 -0.00479 -0.11122 D19 -1.21049 0.00252 0.00000 0.14845 0.14802 -1.06246 D20 2.52127 0.00366 0.00000 0.11213 0.11050 2.63178 D21 0.55044 0.00156 0.00000 0.08729 0.08370 0.63413 D22 2.06226 0.00302 0.00000 0.16053 0.16024 2.22250 D23 -0.48917 0.00416 0.00000 0.12421 0.12272 -0.36645 D24 -2.46001 0.00206 0.00000 0.09938 0.09591 -2.36409 D25 -0.06612 -0.00005 0.00000 0.00063 0.00042 -0.06570 D26 3.07064 0.00003 0.00000 0.00220 0.00189 3.07253 D27 3.12574 -0.00006 0.00000 0.00166 0.00190 3.12764 D28 -0.02069 0.00001 0.00000 0.00324 0.00338 -0.01731 D29 0.00125 -0.00009 0.00000 -0.00390 -0.00428 -0.00303 D30 3.14101 0.00011 0.00000 0.00158 0.00156 -3.14061 D31 -3.13566 -0.00017 0.00000 -0.00544 -0.00571 -3.14138 D32 0.00410 0.00003 0.00000 0.00004 0.00013 0.00423 D33 0.06405 -0.00002 0.00000 -0.00352 -0.00332 0.06074 D34 -3.12508 0.00027 0.00000 0.00457 0.00522 -3.11985 D35 -3.07565 -0.00023 0.00000 -0.00917 -0.00936 -3.08501 D36 0.01841 0.00007 0.00000 -0.00108 -0.00082 0.01758 D37 0.50224 0.00274 0.00000 0.09029 0.09062 0.59286 D38 -1.40186 0.00107 0.00000 0.07345 0.07326 -1.32860 D39 2.24456 0.00341 0.00000 0.09391 0.09351 2.33807 D40 -1.70408 0.00134 0.00000 0.05751 0.05871 -1.64537 D41 2.67501 -0.00033 0.00000 0.04067 0.04134 2.71635 D42 0.03824 0.00201 0.00000 0.06113 0.06160 0.09984 D43 2.64502 0.00299 0.00000 0.10738 0.10798 2.75300 D44 0.74092 0.00132 0.00000 0.09054 0.09061 0.83153 D45 -1.89585 0.00365 0.00000 0.11100 0.11087 -1.78498 D46 -0.51767 -0.00265 0.00000 -0.09529 -0.09649 -0.61416 D47 1.56101 -0.00011 0.00000 -0.04062 -0.04153 1.51948 D48 -2.23059 -0.00175 0.00000 -0.06271 -0.06329 -2.29388 D49 1.64004 -0.00244 0.00000 -0.09441 -0.09440 1.54564 D50 -2.56447 0.00010 0.00000 -0.03973 -0.03943 -2.60390 D51 -0.07288 -0.00153 0.00000 -0.06182 -0.06120 -0.13408 D52 -2.64037 -0.00352 0.00000 -0.11898 -0.11962 -2.75998 D53 -0.56169 -0.00098 0.00000 -0.06430 -0.06465 -0.62634 D54 1.92990 -0.00262 0.00000 -0.08639 -0.08642 1.84348 Item Value Threshold Converged? Maximum Force 0.012637 0.000450 NO RMS Force 0.002318 0.000300 NO Maximum Displacement 0.363457 0.001800 NO RMS Displacement 0.087481 0.001200 NO Predicted change in Energy=-1.170186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800927 -0.794194 -0.308028 2 6 0 0.744912 0.655979 -0.305042 3 6 0 1.952470 1.381725 0.066074 4 6 0 3.126161 0.747615 0.319091 5 6 0 3.190308 -0.696425 0.304601 6 6 0 2.077000 -1.423949 0.041542 7 6 0 -0.296770 -1.599802 -0.466801 8 6 0 -0.434616 1.367203 -0.476094 9 1 0 1.889886 2.470699 0.087191 10 1 0 4.039574 1.300904 0.533836 11 1 0 4.148353 -1.170622 0.512968 12 1 0 2.103137 -2.514158 0.046437 13 1 0 -1.134968 -1.434934 -1.130066 14 1 0 -1.045899 1.296821 -1.373302 15 1 0 -0.296598 -2.573837 0.015327 16 1 0 -0.493854 2.346739 0.003692 17 16 0 -1.939766 0.145589 0.571007 18 8 0 -2.062848 0.424000 1.961193 19 8 0 -2.985014 0.070631 -0.403840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451257 0.000000 3 C 2.490106 1.456925 0.000000 4 C 2.859574 2.463389 1.357815 0.000000 5 C 2.468606 2.860178 2.430605 1.445536 0.000000 6 C 1.465316 2.494128 2.808543 2.427645 1.355709 7 C 1.370822 2.489943 3.772604 4.224269 3.683865 8 C 2.495286 1.387943 2.447925 3.700721 4.243597 9 H 3.464327 2.181289 1.090976 2.133348 3.430603 10 H 3.948038 3.460411 2.140406 1.089297 2.182458 11 H 3.467131 3.948294 3.396482 2.182223 1.089097 12 H 2.186247 3.466711 3.898845 3.429297 2.133716 13 H 2.198632 2.930278 4.347021 5.002079 4.616457 14 H 2.986288 2.181481 3.327045 4.535626 4.973312 15 H 2.115714 3.408678 4.550533 4.779078 3.970751 16 H 3.411611 2.118615 2.630522 3.970035 4.787947 17 S 3.027754 2.869749 4.114911 5.107789 5.205537 18 O 3.851567 3.615681 4.542190 5.452250 5.620969 19 O 3.884643 3.776869 5.130159 6.190912 6.262975 6 7 8 9 10 6 C 0.000000 7 C 2.433951 0.000000 8 C 3.790342 2.970221 0.000000 9 H 3.899408 4.653746 2.634065 0.000000 10 H 3.393947 5.312180 4.587236 2.487785 0.000000 11 H 2.139375 4.572009 5.331267 4.305947 2.474006 12 H 1.090534 2.618972 4.666712 4.989584 4.306047 13 H 3.418994 1.081517 2.961444 5.087772 6.085168 14 H 4.376856 3.126238 1.087935 3.482795 5.431319 15 H 2.637593 1.086826 3.973958 5.498474 5.838224 16 H 4.563859 3.979371 1.092334 2.388420 4.682606 17 S 4.344904 2.612063 2.203234 4.506268 6.090045 18 O 4.923242 3.620768 3.079146 4.829592 6.328180 19 O 5.296802 3.165591 2.861966 5.455831 7.192889 11 12 13 14 15 11 H 0.000000 12 H 2.491114 0.000000 13 H 5.539215 3.610292 0.000000 14 H 6.051987 5.143506 2.744009 0.000000 15 H 4.687670 2.400679 1.819860 4.179921 0.000000 16 H 5.846476 5.511308 3.999686 1.817469 4.924542 17 S 6.229043 4.867699 2.457520 2.429953 3.225532 18 O 6.574131 5.445594 3.724578 3.593725 3.986610 19 O 7.298368 5.724786 2.493351 2.490696 3.794271 16 17 18 19 16 H 0.000000 17 S 2.693988 0.000000 18 O 3.160772 1.423123 0.000000 19 O 3.398916 1.431254 2.562937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822640 0.842963 -0.324278 2 6 0 -0.684121 -0.588721 -0.517260 3 6 0 -1.822276 -1.433063 -0.179145 4 6 0 -3.011603 -0.914381 0.221019 5 6 0 -3.158610 0.512195 0.402256 6 6 0 -2.107566 1.338218 0.176563 7 6 0 0.215063 1.731754 -0.435521 8 6 0 0.520642 -1.193926 -0.846894 9 1 0 -1.696607 -2.509264 -0.306527 10 1 0 -3.876483 -1.548802 0.410916 11 1 0 -4.126833 0.892390 0.724943 12 1 0 -2.195331 2.414639 0.327817 13 1 0 1.017243 1.708687 -1.160540 14 1 0 1.068422 -0.968671 -1.759472 15 1 0 0.190234 2.633200 0.171083 16 1 0 0.666021 -2.221360 -0.505663 17 16 0 2.017592 -0.023017 0.267715 18 8 0 2.244785 -0.470272 1.599490 19 8 0 2.992532 0.244922 -0.745294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1307632 0.6225322 0.5636546 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 332.8137907873 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.005252 0.004583 0.006096 Ang= -1.06 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) = 0.170000608634E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002193431 -0.000287883 -0.001768288 2 6 0.002851274 -0.001893097 -0.000715310 3 6 0.000525794 -0.001066707 0.003121940 4 6 -0.001516037 -0.000292953 -0.000435954 5 6 -0.001695108 0.000311488 0.000085359 6 6 0.000014028 0.001650929 0.002520637 7 6 -0.007607405 0.007159981 0.007502460 8 6 -0.003146570 0.000750726 0.002716315 9 1 -0.000093929 -0.000163104 0.000154336 10 1 -0.000102033 -0.000143587 0.000191249 11 1 -0.000051253 0.000115937 0.000113559 12 1 0.000042491 0.000138684 -0.000309444 13 1 0.002134833 0.000745936 -0.000177541 14 1 -0.001307771 -0.003519726 0.000609504 15 1 -0.001207037 -0.002309250 -0.006616700 16 1 -0.000566940 0.002418532 -0.005208066 17 16 0.009347638 -0.002954644 -0.003930322 18 8 0.001612061 0.000056691 -0.000210323 19 8 -0.001427467 -0.000717952 0.002356588 ------------------------------------------------------------------- Cartesian Forces: Max 0.009347638 RMS 0.002826466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007501860 RMS 0.001516276 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04240 0.00425 0.00704 0.01146 0.01218 Eigenvalues --- 0.01406 0.01443 0.01881 0.02160 0.02317 Eigenvalues --- 0.02498 0.02700 0.02764 0.02962 0.03458 Eigenvalues --- 0.03575 0.03740 0.03960 0.05020 0.05670 Eigenvalues --- 0.05887 0.06092 0.06197 0.07275 0.08836 Eigenvalues --- 0.10911 0.11138 0.11171 0.11690 0.12235 Eigenvalues --- 0.15087 0.15452 0.16203 0.23127 0.25579 Eigenvalues --- 0.25653 0.26179 0.26488 0.27016 0.27096 Eigenvalues --- 0.27788 0.28132 0.37553 0.39020 0.46255 Eigenvalues --- 0.49284 0.51441 0.52318 0.53441 0.53780 Eigenvalues --- 0.68276 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.64029 -0.41875 0.28659 0.28128 -0.19807 D19 A31 A23 D24 D44 1 -0.18908 0.15013 0.14343 -0.12056 -0.11487 RFO step: Lambda0=3.204415958D-04 Lambda=-1.05410090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.11201224 RMS(Int)= 0.00692582 Iteration 2 RMS(Cart)= 0.00886658 RMS(Int)= 0.00160786 Iteration 3 RMS(Cart)= 0.00003031 RMS(Int)= 0.00160770 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00160770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74248 -0.00126 0.00000 0.00204 0.00095 2.74343 R2 2.76905 -0.00116 0.00000 0.00999 0.00966 2.77871 R3 2.59048 0.00075 0.00000 -0.00579 -0.00646 2.58402 R4 2.75319 -0.00061 0.00000 0.00985 0.00972 2.76291 R5 2.62283 0.00166 0.00000 -0.01111 -0.01103 2.61180 R6 2.56590 -0.00198 0.00000 -0.01315 -0.01278 2.55312 R7 2.06165 -0.00015 0.00000 -0.00059 -0.00059 2.06105 R8 2.73167 -0.00121 0.00000 0.01306 0.01355 2.74522 R9 2.05847 -0.00012 0.00000 0.00024 0.00024 2.05871 R10 2.56192 -0.00164 0.00000 -0.01229 -0.01218 2.54974 R11 2.05809 -0.00007 0.00000 0.00076 0.00076 2.05886 R12 2.06081 -0.00014 0.00000 -0.00017 -0.00017 2.06064 R13 2.04377 -0.00143 0.00000 -0.00524 -0.00524 2.03853 R14 2.05380 -0.00087 0.00000 0.00365 0.00365 2.05746 R15 4.93608 -0.00750 0.00000 -0.22498 -0.22340 4.71268 R16 2.05590 0.00046 0.00000 0.00112 0.00112 2.05702 R17 2.06421 -0.00009 0.00000 -0.00452 -0.00452 2.05969 R18 4.16351 -0.00364 0.00000 0.03642 0.03541 4.19892 R19 2.68931 -0.00033 0.00000 0.00197 0.00197 2.69128 R20 2.70468 -0.00053 0.00000 0.00239 0.00239 2.70707 A1 2.05169 -0.00043 0.00000 -0.00471 -0.00378 2.04791 A2 2.16105 0.00022 0.00000 -0.01473 -0.01823 2.14282 A3 2.06281 0.00017 0.00000 0.01858 0.02096 2.08377 A4 2.05590 0.00033 0.00000 0.00693 0.00682 2.06272 A5 2.14670 -0.00021 0.00000 -0.02580 -0.02876 2.11794 A6 2.07204 -0.00017 0.00000 0.01799 0.02099 2.09303 A7 2.13091 -0.00026 0.00000 -0.00648 -0.00698 2.12393 A8 2.04273 0.00007 0.00000 -0.00240 -0.00218 2.04055 A9 2.10846 0.00020 0.00000 0.00935 0.00955 2.11801 A10 2.09788 0.00002 0.00000 0.00222 0.00242 2.10030 A11 2.12275 0.00008 0.00000 0.00466 0.00455 2.12731 A12 2.06255 -0.00010 0.00000 -0.00687 -0.00697 2.05557 A13 2.09623 0.00029 0.00000 0.00532 0.00525 2.10147 A14 2.06244 -0.00024 0.00000 -0.00808 -0.00805 2.05438 A15 2.12452 -0.00005 0.00000 0.00276 0.00279 2.12731 A16 2.13034 0.00007 0.00000 -0.00206 -0.00288 2.12746 A17 2.03934 -0.00007 0.00000 -0.00212 -0.00175 2.03759 A18 2.11288 0.00001 0.00000 0.00456 0.00497 2.11785 A19 2.21686 0.00019 0.00000 0.02880 0.02747 2.24433 A20 2.06597 0.00051 0.00000 0.00026 0.00074 2.06671 A21 1.63581 -0.00162 0.00000 -0.02492 -0.02971 1.60610 A22 1.99193 -0.00100 0.00000 -0.04413 -0.04900 1.94293 A23 1.21782 0.00207 0.00000 0.07939 0.08091 1.29874 A24 2.00722 0.00186 0.00000 0.06424 0.06601 2.07324 A25 2.14836 0.00054 0.00000 0.01644 0.01369 2.16205 A26 2.03921 0.00060 0.00000 0.02936 0.03057 2.06978 A27 1.81097 -0.00300 0.00000 -0.09808 -0.10033 1.71064 A28 1.97118 -0.00082 0.00000 -0.01548 -0.01572 1.95546 A29 1.54301 0.00042 0.00000 -0.01645 -0.01802 1.52499 A30 1.82494 0.00219 0.00000 0.06177 0.06659 1.89152 A31 1.32014 0.00203 0.00000 0.01183 0.00640 1.32655 A32 2.18125 0.00025 0.00000 0.02242 0.02372 2.20497 A33 1.72516 -0.00088 0.00000 -0.01808 -0.01778 1.70738 A34 1.99860 0.00009 0.00000 0.01460 0.01644 2.01503 A35 1.77649 -0.00028 0.00000 0.00116 0.00154 1.77803 A36 2.22993 -0.00025 0.00000 -0.01840 -0.01918 2.21076 D1 -0.01740 -0.00014 0.00000 -0.01845 -0.01960 -0.03700 D2 -3.01687 0.00033 0.00000 -0.01279 -0.01391 -3.03077 D3 2.98912 -0.00052 0.00000 -0.02450 -0.02678 2.96234 D4 -0.01035 -0.00005 0.00000 -0.01884 -0.02109 -0.03144 D5 -0.04894 0.00026 0.00000 0.02730 0.02766 -0.02128 D6 3.13010 0.00009 0.00000 0.01545 0.01528 -3.13781 D7 -3.06325 0.00060 0.00000 0.03553 0.03762 -3.02563 D8 0.11579 0.00044 0.00000 0.02369 0.02524 0.14103 D9 0.67939 -0.00041 0.00000 -0.02932 -0.02997 0.64942 D10 -2.61010 -0.00309 0.00000 -0.16476 -0.16357 -2.77367 D11 -0.49645 -0.00173 0.00000 -0.10392 -0.10360 -0.60005 D12 -2.59809 -0.00083 0.00000 -0.03711 -0.03914 -2.63723 D13 0.39561 -0.00352 0.00000 -0.17254 -0.17274 0.22286 D14 2.50926 -0.00215 0.00000 -0.11170 -0.11278 2.39648 D15 0.07456 -0.00003 0.00000 -0.00023 0.00091 0.07547 D16 -3.11693 0.00026 0.00000 0.01054 0.01110 -3.10583 D17 3.08028 -0.00048 0.00000 -0.00928 -0.00885 3.07143 D18 -0.11122 -0.00019 0.00000 0.00149 0.00134 -0.10988 D19 -1.06246 0.00279 0.00000 0.19135 0.19070 -0.87176 D20 2.63178 0.00239 0.00000 0.13392 0.13167 2.76345 D21 0.63413 0.00141 0.00000 0.10893 0.10372 0.73785 D22 2.22250 0.00322 0.00000 0.19796 0.19768 2.42018 D23 -0.36645 0.00283 0.00000 0.14053 0.13865 -0.22780 D24 -2.36409 0.00185 0.00000 0.11554 0.11070 -2.25340 D25 -0.06570 0.00011 0.00000 0.01176 0.01145 -0.05425 D26 3.07253 0.00024 0.00000 0.01595 0.01557 3.08810 D27 3.12764 -0.00019 0.00000 0.00094 0.00117 3.12881 D28 -0.01731 -0.00006 0.00000 0.00513 0.00529 -0.01203 D29 -0.00303 0.00002 0.00000 -0.00326 -0.00373 -0.00676 D30 -3.14061 0.00005 0.00000 -0.00087 -0.00083 -3.14144 D31 -3.14138 -0.00011 0.00000 -0.00733 -0.00770 3.13411 D32 0.00423 -0.00008 0.00000 -0.00494 -0.00480 -0.00057 D33 0.06074 -0.00017 0.00000 -0.01639 -0.01605 0.04468 D34 -3.11985 0.00000 0.00000 -0.00420 -0.00327 -3.12312 D35 -3.08501 -0.00021 0.00000 -0.01889 -0.01911 -3.10412 D36 0.01758 -0.00004 0.00000 -0.00670 -0.00632 0.01127 D37 0.59286 0.00242 0.00000 0.12678 0.12731 0.72017 D38 -1.32860 0.00099 0.00000 0.10163 0.10272 -1.22588 D39 2.33807 0.00256 0.00000 0.13353 0.13367 2.47174 D40 -1.64537 0.00196 0.00000 0.10157 0.10270 -1.54268 D41 2.71635 0.00053 0.00000 0.07642 0.07811 2.79446 D42 0.09984 0.00211 0.00000 0.10832 0.10905 0.20889 D43 2.75300 0.00276 0.00000 0.13708 0.13560 2.88859 D44 0.83153 0.00134 0.00000 0.11193 0.11101 0.94254 D45 -1.78498 0.00291 0.00000 0.14383 0.14195 -1.64303 D46 -0.61416 -0.00205 0.00000 -0.12609 -0.12755 -0.74171 D47 1.51948 -0.00100 0.00000 -0.09720 -0.09884 1.42064 D48 -2.29388 -0.00156 0.00000 -0.10901 -0.10975 -2.40363 D49 1.54564 -0.00176 0.00000 -0.12634 -0.12574 1.41990 D50 -2.60390 -0.00072 0.00000 -0.09745 -0.09703 -2.70093 D51 -0.13408 -0.00128 0.00000 -0.10926 -0.10794 -0.24202 D52 -2.75998 -0.00232 0.00000 -0.14179 -0.14206 -2.90204 D53 -0.62634 -0.00128 0.00000 -0.11291 -0.11336 -0.73969 D54 1.84348 -0.00184 0.00000 -0.12472 -0.12426 1.71923 Item Value Threshold Converged? Maximum Force 0.007502 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.566389 0.001800 NO RMS Displacement 0.114705 0.001200 NO Predicted change in Energy=-8.026199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778267 -0.773510 -0.347335 2 6 0 0.743451 0.677814 -0.354410 3 6 0 1.940509 1.399396 0.074560 4 6 0 3.084836 0.753023 0.387715 5 6 0 3.136036 -0.698674 0.369967 6 6 0 2.039941 -1.416764 0.048347 7 6 0 -0.338138 -1.541634 -0.530146 8 6 0 -0.431560 1.367754 -0.585811 9 1 0 1.880209 2.488218 0.093989 10 1 0 3.992819 1.289752 0.660349 11 1 0 4.080564 -1.175464 0.629865 12 1 0 2.056474 -2.507080 0.046768 13 1 0 -1.176930 -1.364511 -1.184932 14 1 0 -1.098636 1.166642 -1.422149 15 1 0 -0.321816 -2.571555 -0.177454 16 1 0 -0.507559 2.398856 -0.240809 17 16 0 -1.778182 0.111918 0.657834 18 8 0 -1.763128 0.394968 2.053507 19 8 0 -2.934764 0.000836 -0.180074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451758 0.000000 3 C 2.500064 1.462068 0.000000 4 C 2.861968 2.457333 1.351054 0.000000 5 C 2.465602 2.853752 2.432786 1.452708 0.000000 6 C 1.470428 2.496067 2.818036 2.432067 1.349265 7 C 1.367405 2.475210 3.769292 4.221927 3.686552 8 C 2.470945 1.382106 2.462479 3.700093 4.232184 9 H 3.471010 2.184226 1.090663 2.132674 3.436501 10 H 3.950420 3.458699 2.137089 1.089422 2.184545 11 H 3.467225 3.942050 3.393833 2.183844 1.089500 12 H 2.189610 3.468215 3.908295 3.435410 2.130784 13 H 2.207633 2.923819 4.352462 5.011967 4.632787 14 H 2.905543 2.184560 3.395690 4.576912 4.962210 15 H 2.114713 3.424106 4.577125 4.793486 3.970402 16 H 3.424705 2.130708 2.662971 4.001138 4.821154 17 S 2.886136 2.775519 3.978249 4.912527 4.988934 18 O 3.686201 3.487263 4.317642 5.138659 5.294541 19 O 3.796603 3.744056 5.078296 6.092926 6.135672 6 7 8 9 10 6 C 0.000000 7 C 2.450614 0.000000 8 C 3.776773 2.911420 0.000000 9 H 3.908513 4.642232 2.657413 0.000000 10 H 3.393156 5.309540 4.597187 2.494034 0.000000 11 H 2.135540 4.583082 5.320253 4.307120 2.466965 12 H 1.090442 2.645578 4.648097 4.998629 4.306024 13 H 3.445571 1.078744 2.894788 5.081855 6.097251 14 H 4.322847 2.951065 1.088530 3.594267 5.502260 15 H 2.638641 1.088758 3.961939 5.524844 5.850443 16 H 4.596990 3.954729 1.089941 2.412781 4.721822 17 S 4.157692 2.493843 2.221974 4.398699 5.889970 18 O 4.665444 3.529347 3.112135 4.636303 5.989362 19 O 5.177785 3.040432 2.880819 5.426431 7.096409 11 12 13 14 15 11 H 0.000000 12 H 2.492016 0.000000 13 H 5.565112 3.643823 0.000000 14 H 6.043205 5.060500 2.543449 0.000000 15 H 4.688474 2.389706 1.789745 4.015822 0.000000 16 H 5.880877 5.543029 3.937303 1.806457 4.974284 17 S 5.998587 4.683709 2.436623 2.429106 3.165396 18 O 6.216249 5.199831 3.731874 3.621770 3.981812 19 O 7.159226 5.590488 2.442108 2.504640 3.666701 16 17 18 19 16 H 0.000000 17 S 2.766248 0.000000 18 O 3.294831 1.424166 0.000000 19 O 3.412553 1.432519 2.552833 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750821 0.845158 -0.388624 2 6 0 -0.656510 -0.587055 -0.606505 3 6 0 -1.789703 -1.421870 -0.210776 4 6 0 -2.935097 -0.885149 0.263937 5 6 0 -3.047489 0.550091 0.458397 6 6 0 -2.007268 1.361203 0.174579 7 6 0 0.317285 1.687247 -0.529449 8 6 0 0.526991 -1.176792 -1.008689 9 1 0 -1.683152 -2.498093 -0.351973 10 1 0 -3.798768 -1.500464 0.513538 11 1 0 -3.990450 0.936813 0.843470 12 1 0 -2.069011 2.438623 0.330846 13 1 0 1.114815 1.646987 -1.254716 14 1 0 1.125006 -0.826282 -1.847986 15 1 0 0.283044 2.655119 -0.032010 16 1 0 0.669581 -2.240950 -0.821054 17 16 0 1.904169 -0.041440 0.314763 18 8 0 1.998549 -0.518432 1.653352 19 8 0 2.993688 0.245219 -0.570045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0692023 0.6592511 0.6007292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0725832656 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.004662 0.009303 0.007248 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.939633980920E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009101875 0.001958681 -0.000016767 2 6 0.006278375 -0.000095858 -0.000251845 3 6 -0.006950612 0.000054368 -0.000995122 4 6 0.003691466 -0.005935077 0.001046533 5 6 0.003455382 0.006492389 0.001479896 6 6 -0.008288372 -0.000589495 -0.000671936 7 6 -0.004569754 -0.001669800 0.005536125 8 6 -0.003258608 0.001216783 0.002966152 9 1 -0.000083962 -0.000141362 0.000100048 10 1 -0.000093220 -0.000110879 0.000174096 11 1 -0.000010987 0.000097030 -0.000035993 12 1 -0.000091388 0.000147521 -0.000296535 13 1 0.000972780 0.002638749 -0.002507917 14 1 0.000054143 -0.001978760 -0.000237611 15 1 -0.002164355 -0.000335372 -0.002014906 16 1 -0.000699872 0.000730868 -0.002868892 17 16 0.001191395 -0.001618916 -0.003255998 18 8 0.002837499 -0.000576409 -0.000155350 19 8 -0.001371784 -0.000284461 0.002006023 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101875 RMS 0.002937822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004770398 RMS 0.001346348 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04156 0.00492 0.00528 0.01146 0.01218 Eigenvalues --- 0.01403 0.01469 0.01877 0.02131 0.02316 Eigenvalues --- 0.02569 0.02710 0.02762 0.02966 0.03452 Eigenvalues --- 0.03596 0.03733 0.03906 0.05036 0.05739 Eigenvalues --- 0.05903 0.06069 0.06183 0.07274 0.08890 Eigenvalues --- 0.10909 0.11050 0.11174 0.11675 0.11837 Eigenvalues --- 0.15081 0.15446 0.16175 0.23212 0.25578 Eigenvalues --- 0.25652 0.26169 0.26492 0.27005 0.27066 Eigenvalues --- 0.27789 0.28133 0.37034 0.39087 0.46040 Eigenvalues --- 0.49284 0.51441 0.52254 0.53441 0.53785 Eigenvalues --- 0.68197 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.66384 -0.41226 0.28781 0.28431 -0.18379 D19 A31 A23 D24 D44 1 -0.17617 0.15499 0.14504 -0.11609 -0.10851 RFO step: Lambda0=2.432589401D-04 Lambda=-5.88814872D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10761280 RMS(Int)= 0.00514003 Iteration 2 RMS(Cart)= 0.00636048 RMS(Int)= 0.00113857 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00113853 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74343 -0.00141 0.00000 0.01823 0.01767 2.76110 R2 2.77871 -0.00477 0.00000 -0.02990 -0.03017 2.74854 R3 2.58402 0.00469 0.00000 0.01792 0.01682 2.60084 R4 2.76291 -0.00374 0.00000 -0.02497 -0.02498 2.73793 R5 2.61180 0.00279 0.00000 0.00006 0.00092 2.61272 R6 2.55312 0.00402 0.00000 0.02755 0.02784 2.58097 R7 2.06105 -0.00013 0.00000 -0.00135 -0.00135 2.05971 R8 2.74522 -0.00432 0.00000 -0.02250 -0.02221 2.72301 R9 2.05871 -0.00009 0.00000 -0.00052 -0.00052 2.05819 R10 2.54974 0.00449 0.00000 0.02921 0.02921 2.57896 R11 2.05886 -0.00006 0.00000 -0.00043 -0.00043 2.05843 R12 2.06064 -0.00015 0.00000 -0.00137 -0.00137 2.05927 R13 2.03853 0.00120 0.00000 0.00822 0.00822 2.04675 R14 2.05746 -0.00037 0.00000 -0.00203 -0.00203 2.05543 R15 4.71268 -0.00358 0.00000 -0.14383 -0.14277 4.56991 R16 2.05702 0.00051 0.00000 -0.00056 -0.00056 2.05646 R17 2.05969 -0.00017 0.00000 -0.00711 -0.00711 2.05258 R18 4.19892 -0.00096 0.00000 0.09825 0.09744 4.29636 R19 2.69128 -0.00024 0.00000 0.00157 0.00157 2.69286 R20 2.70707 -0.00004 0.00000 -0.00023 -0.00023 2.70683 A1 2.04791 0.00088 0.00000 0.00628 0.00734 2.05525 A2 2.14282 -0.00068 0.00000 -0.02492 -0.02801 2.11481 A3 2.08377 -0.00027 0.00000 0.01765 0.01953 2.10330 A4 2.06272 0.00040 0.00000 0.00211 0.00166 2.06438 A5 2.11794 -0.00023 0.00000 -0.02588 -0.02726 2.09068 A6 2.09303 -0.00028 0.00000 0.02091 0.02249 2.11552 A7 2.12393 -0.00009 0.00000 -0.00462 -0.00482 2.11911 A8 2.04055 -0.00001 0.00000 0.01130 0.01134 2.05188 A9 2.11801 0.00012 0.00000 -0.00606 -0.00604 2.11197 A10 2.10030 -0.00053 0.00000 0.00147 0.00164 2.10195 A11 2.12731 0.00034 0.00000 -0.00964 -0.00973 2.11757 A12 2.05557 0.00019 0.00000 0.00816 0.00807 2.06364 A13 2.10147 -0.00048 0.00000 0.00177 0.00164 2.10311 A14 2.05438 0.00016 0.00000 0.00837 0.00843 2.06282 A15 2.12731 0.00032 0.00000 -0.01014 -0.01008 2.11723 A16 2.12746 -0.00018 0.00000 -0.00592 -0.00658 2.12088 A17 2.03759 -0.00009 0.00000 0.01275 0.01307 2.05066 A18 2.11785 0.00027 0.00000 -0.00668 -0.00635 2.11150 A19 2.24433 -0.00095 0.00000 -0.01911 -0.02075 2.22358 A20 2.06671 0.00081 0.00000 0.02119 0.02226 2.08897 A21 1.60610 -0.00045 0.00000 -0.01970 -0.02356 1.58254 A22 1.94293 0.00004 0.00000 -0.01520 -0.01568 1.92725 A23 1.29874 0.00093 0.00000 0.07737 0.08004 1.37878 A24 2.07324 -0.00050 0.00000 -0.01685 -0.01544 2.05779 A25 2.16205 0.00023 0.00000 0.00617 0.00500 2.16705 A26 2.06978 -0.00012 0.00000 0.02435 0.02423 2.09401 A27 1.71064 -0.00083 0.00000 -0.07342 -0.07455 1.63609 A28 1.95546 -0.00021 0.00000 -0.00603 -0.00627 1.94919 A29 1.52499 0.00007 0.00000 -0.00515 -0.00666 1.51833 A30 1.89152 0.00109 0.00000 0.03002 0.03317 1.92470 A31 1.32655 0.00100 0.00000 -0.01213 -0.01648 1.31006 A32 2.20497 -0.00100 0.00000 -0.03813 -0.03681 2.16816 A33 1.70738 0.00027 0.00000 0.04118 0.04147 1.74886 A34 2.01503 -0.00015 0.00000 -0.00345 -0.00292 2.01212 A35 1.77803 0.00031 0.00000 0.03366 0.03445 1.81248 A36 2.21076 0.00009 0.00000 -0.01166 -0.01237 2.19839 D1 -0.03700 0.00010 0.00000 -0.00209 -0.00292 -0.03992 D2 -3.03077 0.00093 0.00000 0.01813 0.01710 -3.01368 D3 2.96234 -0.00055 0.00000 -0.00853 -0.01007 2.95227 D4 -0.03144 0.00029 0.00000 0.01169 0.00995 -0.02149 D5 -0.02128 -0.00010 0.00000 0.01503 0.01530 -0.00598 D6 -3.13781 -0.00010 0.00000 0.00836 0.00820 -3.12961 D7 -3.02563 0.00056 0.00000 0.02483 0.02642 -2.99921 D8 0.14103 0.00056 0.00000 0.01816 0.01932 0.16035 D9 0.64942 0.00026 0.00000 -0.02036 -0.02099 0.62843 D10 -2.77367 -0.00020 0.00000 -0.08392 -0.08300 -2.85667 D11 -0.60005 -0.00078 0.00000 -0.10894 -0.10893 -0.70898 D12 -2.63723 -0.00030 0.00000 -0.02791 -0.02942 -2.66665 D13 0.22286 -0.00076 0.00000 -0.09147 -0.09143 0.13143 D14 2.39648 -0.00134 0.00000 -0.11648 -0.11736 2.27912 D15 0.07547 -0.00007 0.00000 -0.01261 -0.01178 0.06369 D16 -3.10583 0.00028 0.00000 0.00502 0.00554 -3.10030 D17 3.07143 -0.00089 0.00000 -0.03660 -0.03648 3.03495 D18 -0.10988 -0.00054 0.00000 -0.01897 -0.01916 -0.12904 D19 -0.87176 0.00045 0.00000 0.11625 0.11553 -0.75623 D20 2.76345 0.00074 0.00000 0.05848 0.05687 2.82032 D21 0.73785 0.00002 0.00000 0.06129 0.05758 0.79543 D22 2.42018 0.00124 0.00000 0.13847 0.13805 2.55823 D23 -0.22780 0.00153 0.00000 0.08070 0.07939 -0.14840 D24 -2.25340 0.00081 0.00000 0.08351 0.08010 -2.17330 D25 -0.05425 0.00003 0.00000 0.01433 0.01402 -0.04023 D26 3.08810 0.00021 0.00000 0.02108 0.02072 3.10881 D27 3.12881 -0.00033 0.00000 -0.00447 -0.00428 3.12453 D28 -0.01203 -0.00015 0.00000 0.00228 0.00241 -0.00962 D29 -0.00676 0.00002 0.00000 -0.00097 -0.00127 -0.00803 D30 -3.14144 0.00004 0.00000 -0.00077 -0.00067 3.14107 D31 3.13411 -0.00015 0.00000 -0.00745 -0.00777 3.12634 D32 -0.00057 -0.00013 0.00000 -0.00725 -0.00717 -0.00774 D33 0.04468 0.00000 0.00000 -0.01407 -0.01376 0.03093 D34 -3.12312 0.00000 0.00000 -0.00682 -0.00613 -3.12925 D35 -3.10412 -0.00002 0.00000 -0.01421 -0.01430 -3.11842 D36 0.01127 -0.00002 0.00000 -0.00695 -0.00668 0.00459 D37 0.72017 0.00104 0.00000 0.10974 0.10940 0.82957 D38 -1.22588 0.00056 0.00000 0.12326 0.12370 -1.10218 D39 2.47174 0.00139 0.00000 0.13403 0.13374 2.60547 D40 -1.54268 0.00206 0.00000 0.13767 0.13712 -1.40556 D41 2.79446 0.00158 0.00000 0.15118 0.15142 2.94588 D42 0.20889 0.00241 0.00000 0.16196 0.16146 0.37035 D43 2.88859 0.00150 0.00000 0.11489 0.11428 3.00287 D44 0.94254 0.00102 0.00000 0.12840 0.12858 1.07112 D45 -1.64303 0.00185 0.00000 0.13918 0.13861 -1.50442 D46 -0.74171 -0.00105 0.00000 -0.10192 -0.10292 -0.84463 D47 1.42064 -0.00175 0.00000 -0.14915 -0.15021 1.27043 D48 -2.40363 -0.00145 0.00000 -0.13500 -0.13515 -2.53878 D49 1.41990 -0.00084 0.00000 -0.09928 -0.09924 1.32066 D50 -2.70093 -0.00154 0.00000 -0.14650 -0.14653 -2.84747 D51 -0.24202 -0.00124 0.00000 -0.13236 -0.13147 -0.37349 D52 -2.90204 -0.00094 0.00000 -0.10479 -0.10532 -3.00736 D53 -0.73969 -0.00164 0.00000 -0.15202 -0.15261 -0.89230 D54 1.71923 -0.00134 0.00000 -0.13787 -0.13755 1.58168 Item Value Threshold Converged? Maximum Force 0.004770 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.603087 0.001800 NO RMS Displacement 0.109152 0.001200 NO Predicted change in Energy=-4.194617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775891 -0.760467 -0.384279 2 6 0 0.752936 0.700187 -0.412644 3 6 0 1.923715 1.414321 0.054750 4 6 0 3.053418 0.752331 0.443232 5 6 0 3.091467 -0.688123 0.444044 6 6 0 1.996872 -1.410132 0.065842 7 6 0 -0.367534 -1.495209 -0.600959 8 6 0 -0.429011 1.363358 -0.686074 9 1 0 1.879308 2.503312 0.065564 10 1 0 3.943108 1.291507 0.765697 11 1 0 4.011329 -1.178407 0.760261 12 1 0 2.013250 -2.499692 0.074419 13 1 0 -1.177488 -1.266049 -1.282542 14 1 0 -1.125963 1.072213 -1.469492 15 1 0 -0.394808 -2.545207 -0.318433 16 1 0 -0.536780 2.411507 -0.422337 17 16 0 -1.655868 0.066474 0.721722 18 8 0 -1.443988 0.306345 2.110314 19 8 0 -2.927461 -0.038287 0.070697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461110 0.000000 3 C 2.497989 1.448850 0.000000 4 C 2.856652 2.455089 1.365788 0.000000 5 C 2.460334 2.851324 2.436281 1.440957 0.000000 6 C 1.454465 2.495951 2.825422 2.436177 1.364724 7 C 1.376306 2.471979 3.761002 4.224297 3.702446 8 C 2.460386 1.382591 2.467131 3.711603 4.228416 9 H 3.474499 2.179141 1.089950 2.141752 3.434797 10 H 3.945162 3.451860 2.144405 1.089147 2.178918 11 H 3.457268 3.939790 3.402663 2.178497 1.089274 12 H 2.183200 3.473449 3.915086 3.434185 2.140317 13 H 2.208660 2.889523 4.311634 4.995270 4.641021 14 H 2.855425 2.187600 3.426498 4.607392 4.954505 15 H 2.135455 3.443657 4.603550 4.831579 4.022965 16 H 3.433070 2.142913 2.697411 4.048654 4.850000 17 S 2.796520 2.736917 3.882648 4.767110 4.814947 18 O 3.505559 3.368517 4.098095 4.817129 4.933130 19 O 3.800442 3.784744 5.064013 6.044400 6.065408 6 7 8 9 10 6 C 0.000000 7 C 2.458104 0.000000 8 C 3.760655 2.860494 0.000000 9 H 3.915209 4.634730 2.681938 0.000000 10 H 3.402423 5.311795 4.607409 2.493577 0.000000 11 H 2.143350 4.596490 5.316866 4.310820 2.470862 12 H 1.089717 2.670815 4.633157 5.004804 4.309919 13 H 3.451878 1.083095 2.798173 5.036812 6.079216 14 H 4.274504 2.814466 1.088233 3.665528 5.544333 15 H 2.675106 1.087686 3.925966 5.550369 5.891792 16 H 4.611142 3.914458 1.086180 2.466568 4.768146 17 S 3.994127 2.418294 2.273538 4.343523 5.731594 18 O 4.354960 3.428608 3.157094 4.477942 5.639090 19 O 5.111852 3.021088 2.963033 5.437350 7.032502 11 12 13 14 15 11 H 0.000000 12 H 2.491684 0.000000 13 H 5.577144 3.680221 0.000000 14 H 6.035632 4.999682 2.346289 0.000000 15 H 4.737695 2.440317 1.782790 3.865909 0.000000 16 H 5.913655 5.556014 3.830780 1.799272 4.959835 17 S 5.802442 4.524007 2.453882 2.468547 3.081082 18 O 5.812711 4.896040 3.748989 3.674603 3.889850 19 O 7.065562 5.519887 2.530032 2.617401 3.584745 16 17 18 19 16 H 0.000000 17 S 2.839086 0.000000 18 O 3.416000 1.424999 0.000000 19 O 3.458313 1.432395 2.545487 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700254 0.833059 -0.476996 2 6 0 -0.648824 -0.613324 -0.677434 3 6 0 -1.767033 -1.410514 -0.215630 4 6 0 -2.878905 -0.831034 0.325960 5 6 0 -2.946979 0.598020 0.497801 6 6 0 -1.898370 1.390533 0.130628 7 6 0 0.408595 1.621060 -0.686099 8 6 0 0.523585 -1.205684 -1.108854 9 1 0 -1.699136 -2.491743 -0.335320 10 1 0 -3.731113 -1.429586 0.644892 11 1 0 -3.851307 1.021478 0.932990 12 1 0 -1.936912 2.470916 0.267626 13 1 0 1.171125 1.495699 -1.444998 14 1 0 1.155082 -0.806017 -1.899884 15 1 0 0.434456 2.631917 -0.285401 16 1 0 0.672313 -2.273606 -0.977662 17 16 0 1.822720 -0.044003 0.351187 18 8 0 1.718099 -0.448175 1.713655 19 8 0 3.040786 0.172213 -0.370841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0164757 0.6870880 0.6342836 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5952383316 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.016402 0.010925 0.009008 Ang= 2.48 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) = 0.586922221663E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0002 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 0.000431422 0.004762347 -0.003014633 2 6 -0.000416571 -0.006615855 -0.001638983 3 6 0.008570386 -0.003632453 0.003419471 4 6 -0.007563473 0.005048498 -0.002191728 5 6 -0.007081340 -0.005406370 -0.002353085 6 6 0.007345622 0.004581132 0.003598762 7 6 -0.000878914 0.001311617 0.005003267 8 6 -0.002837162 -0.001489620 0.004546427 9 1 0.000097006 -0.000165511 -0.000202389 10 1 -0.000101460 -0.000028912 -0.000096155 11 1 -0.000082108 0.000049694 -0.000157671 12 1 -0.000034612 0.000201142 -0.000136406 13 1 0.001885872 0.002257456 -0.001556186 14 1 0.000707547 -0.001173412 0.000252409 15 1 -0.001003858 0.000899839 0.000388616 16 1 -0.000150014 0.000532247 -0.001240701 17 16 -0.002995796 -0.000287314 -0.005256122 18 8 0.003517007 -0.000940309 -0.000436015 19 8 0.000590444 0.000095784 0.001071122 ------------------------------------------------------------------- Cartesian Forces: Max 0.008570386 RMS 0.003146553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009024115 RMS 0.001560128 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04075 0.00352 0.00509 0.01143 0.01219 Eigenvalues --- 0.01393 0.01489 0.01874 0.02096 0.02316 Eigenvalues --- 0.02581 0.02712 0.02764 0.02967 0.03449 Eigenvalues --- 0.03593 0.03726 0.03847 0.05036 0.05779 Eigenvalues --- 0.05904 0.06028 0.06173 0.07276 0.09030 Eigenvalues --- 0.10842 0.10919 0.11182 0.11525 0.11856 Eigenvalues --- 0.15066 0.15446 0.16117 0.23517 0.25578 Eigenvalues --- 0.25650 0.26160 0.26501 0.26997 0.27044 Eigenvalues --- 0.27793 0.28134 0.36632 0.39084 0.45848 Eigenvalues --- 0.49284 0.51442 0.52198 0.53436 0.53788 Eigenvalues --- 0.68246 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.68659 -0.39839 0.28617 0.28376 -0.17049 D19 A23 A31 D24 D21 1 -0.16520 0.15810 0.15339 -0.11241 -0.10711 RFO step: Lambda0=2.574880816D-04 Lambda=-3.89690898D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09026322 RMS(Int)= 0.00469871 Iteration 2 RMS(Cart)= 0.00513191 RMS(Int)= 0.00074226 Iteration 3 RMS(Cart)= 0.00001376 RMS(Int)= 0.00074216 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76110 -0.00615 0.00000 -0.03635 -0.03694 2.72416 R2 2.74854 0.00031 0.00000 0.02557 0.02542 2.77396 R3 2.60084 -0.00083 0.00000 -0.00826 -0.00881 2.59203 R4 2.73793 0.00131 0.00000 0.03235 0.03226 2.77019 R5 2.61272 0.00077 0.00000 -0.00334 -0.00312 2.60960 R6 2.58097 -0.00902 0.00000 -0.04815 -0.04799 2.53297 R7 2.05971 -0.00017 0.00000 0.00025 0.00025 2.05996 R8 2.72301 0.00083 0.00000 0.03145 0.03171 2.75472 R9 2.05819 -0.00013 0.00000 0.00143 0.00143 2.05962 R10 2.57896 -0.00884 0.00000 -0.04769 -0.04759 2.53136 R11 2.05843 -0.00014 0.00000 0.00129 0.00129 2.05972 R12 2.05927 -0.00020 0.00000 0.00035 0.00035 2.05962 R13 2.04675 0.00005 0.00000 0.00478 0.00478 2.05153 R14 2.05543 -0.00074 0.00000 -0.00696 -0.00696 2.04846 R15 4.56991 -0.00360 0.00000 -0.04720 -0.04676 4.52315 R16 2.05646 -0.00032 0.00000 -0.00083 -0.00083 2.05563 R17 2.05258 0.00023 0.00000 -0.00397 -0.00397 2.04862 R18 4.29636 -0.00309 0.00000 0.05552 0.05546 4.35183 R19 2.69286 -0.00006 0.00000 0.00074 0.00074 2.69360 R20 2.70683 -0.00102 0.00000 -0.00664 -0.00664 2.70019 A1 2.05525 -0.00016 0.00000 0.00532 0.00577 2.06102 A2 2.11481 -0.00069 0.00000 -0.02474 -0.02662 2.08819 A3 2.10330 0.00078 0.00000 0.01678 0.01802 2.12132 A4 2.06438 -0.00046 0.00000 -0.00214 -0.00228 2.06210 A5 2.09068 0.00036 0.00000 -0.00342 -0.00470 2.08598 A6 2.11552 0.00004 0.00000 0.00216 0.00337 2.11889 A7 2.11911 -0.00002 0.00000 -0.00356 -0.00383 2.11528 A8 2.05188 0.00002 0.00000 -0.01339 -0.01327 2.03861 A9 2.11197 0.00000 0.00000 0.01710 0.01722 2.12920 A10 2.10195 0.00028 0.00000 0.00388 0.00397 2.10592 A11 2.11757 -0.00018 0.00000 0.01333 0.01328 2.13086 A12 2.06364 -0.00010 0.00000 -0.01721 -0.01726 2.04638 A13 2.10311 0.00031 0.00000 0.00281 0.00283 2.10594 A14 2.06282 -0.00014 0.00000 -0.01673 -0.01674 2.04607 A15 2.11723 -0.00017 0.00000 0.01394 0.01393 2.13116 A16 2.12088 0.00007 0.00000 -0.00525 -0.00561 2.11527 A17 2.05066 -0.00011 0.00000 -0.01357 -0.01339 2.03727 A18 2.11150 0.00004 0.00000 0.01878 0.01897 2.13047 A19 2.22358 -0.00116 0.00000 -0.04314 -0.04383 2.17975 A20 2.08897 0.00015 0.00000 0.02948 0.02954 2.11851 A21 1.58254 0.00139 0.00000 -0.01360 -0.01505 1.56749 A22 1.92725 0.00090 0.00000 0.01374 0.01466 1.94192 A23 1.37878 -0.00031 0.00000 0.04652 0.04849 1.42727 A24 2.05779 -0.00135 0.00000 -0.05095 -0.05022 2.00758 A25 2.16705 -0.00041 0.00000 -0.01764 -0.01883 2.14822 A26 2.09401 -0.00012 0.00000 0.02445 0.02481 2.11881 A27 1.63609 0.00075 0.00000 -0.03832 -0.03865 1.59744 A28 1.94919 0.00028 0.00000 0.00485 0.00514 1.95433 A29 1.51833 -0.00071 0.00000 -0.02351 -0.02444 1.49389 A30 1.92470 0.00044 0.00000 0.03126 0.03185 1.95655 A31 1.31006 -0.00081 0.00000 -0.03065 -0.03284 1.27722 A32 2.16816 -0.00202 0.00000 -0.09445 -0.09517 2.07299 A33 1.74886 0.00119 0.00000 0.07746 0.07801 1.82686 A34 2.01212 -0.00015 0.00000 -0.02064 -0.02472 1.98740 A35 1.81248 0.00038 0.00000 0.04007 0.04087 1.85334 A36 2.19839 0.00086 0.00000 0.01858 0.01957 2.21796 D1 -0.03992 0.00037 0.00000 0.02041 0.02011 -0.01981 D2 -3.01368 0.00080 0.00000 0.04262 0.04200 -2.97168 D3 2.95227 -0.00006 0.00000 0.00205 0.00190 2.95416 D4 -0.02149 0.00037 0.00000 0.02426 0.02379 0.00230 D5 -0.00598 -0.00032 0.00000 -0.00784 -0.00780 -0.01378 D6 -3.12961 -0.00016 0.00000 -0.00597 -0.00612 -3.13573 D7 -2.99921 0.00024 0.00000 0.01411 0.01479 -2.98441 D8 0.16035 0.00039 0.00000 0.01598 0.01647 0.17682 D9 0.62843 0.00095 0.00000 -0.02222 -0.02280 0.60564 D10 -2.85667 0.00068 0.00000 -0.01814 -0.01777 -2.87444 D11 -0.70898 0.00005 0.00000 -0.07798 -0.07856 -0.78754 D12 -2.66665 0.00042 0.00000 -0.04219 -0.04287 -2.70952 D13 0.13143 0.00016 0.00000 -0.03810 -0.03785 0.09359 D14 2.27912 -0.00047 0.00000 -0.09795 -0.09864 2.18048 D15 0.06369 -0.00019 0.00000 -0.02241 -0.02213 0.04157 D16 -3.10030 -0.00010 0.00000 -0.01442 -0.01438 -3.11467 D17 3.03495 -0.00059 0.00000 -0.04552 -0.04527 2.98967 D18 -0.12904 -0.00051 0.00000 -0.03753 -0.03753 -0.16657 D19 -0.75623 -0.00018 0.00000 0.08556 0.08517 -0.67105 D20 2.82032 0.00045 0.00000 0.05082 0.05066 2.87098 D21 0.79543 -0.00055 0.00000 0.03023 0.02988 0.82530 D22 2.55823 0.00031 0.00000 0.10888 0.10839 2.66662 D23 -0.14840 0.00094 0.00000 0.07414 0.07387 -0.07453 D24 -2.17330 -0.00006 0.00000 0.05355 0.05309 -2.12021 D25 -0.04023 -0.00002 0.00000 0.01095 0.01087 -0.02936 D26 3.10881 0.00000 0.00000 0.01129 0.01117 3.11998 D27 3.12453 -0.00011 0.00000 0.00308 0.00312 3.12764 D28 -0.00962 -0.00009 0.00000 0.00342 0.00342 -0.00619 D29 -0.00803 0.00005 0.00000 0.00251 0.00233 -0.00570 D30 3.14107 0.00001 0.00000 0.00000 -0.00001 3.14107 D31 3.12634 0.00003 0.00000 0.00231 0.00216 3.12850 D32 -0.00774 -0.00001 0.00000 -0.00020 -0.00017 -0.00791 D33 0.03093 0.00015 0.00000 -0.00362 -0.00356 0.02737 D34 -3.12925 -0.00001 0.00000 -0.00590 -0.00567 -3.13492 D35 -3.11842 0.00019 0.00000 -0.00117 -0.00124 -3.11966 D36 0.00459 0.00003 0.00000 -0.00344 -0.00335 0.00123 D37 0.82957 -0.00020 0.00000 0.06933 0.06995 0.89952 D38 -1.10218 0.00042 0.00000 0.11081 0.10910 -0.99307 D39 2.60547 -0.00019 0.00000 0.08898 0.08864 2.69411 D40 -1.40556 0.00128 0.00000 0.11683 0.11747 -1.28808 D41 2.94588 0.00191 0.00000 0.15831 0.15662 3.10250 D42 0.37035 0.00129 0.00000 0.13647 0.13616 0.50651 D43 3.00287 0.00036 0.00000 0.07637 0.07779 3.08066 D44 1.07112 0.00099 0.00000 0.11785 0.11694 1.18806 D45 -1.50442 0.00037 0.00000 0.09602 0.09648 -1.40794 D46 -0.84463 0.00099 0.00000 -0.05083 -0.05130 -0.89594 D47 1.27043 -0.00155 0.00000 -0.16676 -0.16639 1.10404 D48 -2.53878 -0.00001 0.00000 -0.11657 -0.11683 -2.65561 D49 1.32066 0.00053 0.00000 -0.06879 -0.06866 1.25200 D50 -2.84747 -0.00201 0.00000 -0.18472 -0.18374 -3.03121 D51 -0.37349 -0.00046 0.00000 -0.13453 -0.13419 -0.50767 D52 -3.00736 0.00061 0.00000 -0.06957 -0.06994 -3.07731 D53 -0.89230 -0.00193 0.00000 -0.18550 -0.18503 -1.07733 D54 1.58168 -0.00038 0.00000 -0.13531 -0.13547 1.44620 Item Value Threshold Converged? Maximum Force 0.009024 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.538144 0.001800 NO RMS Displacement 0.091287 0.001200 NO Predicted change in Energy=-2.530366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775466 -0.748542 -0.419825 2 6 0 0.750897 0.692251 -0.460053 3 6 0 1.922374 1.418136 0.039601 4 6 0 3.008351 0.766006 0.477817 5 6 0 3.040469 -0.691149 0.503542 6 6 0 1.982888 -1.405052 0.095834 7 6 0 -0.374499 -1.453875 -0.667800 8 6 0 -0.432183 1.344853 -0.745400 9 1 0 1.869987 2.506831 0.022956 10 1 0 3.894643 1.291050 0.833778 11 1 0 3.951795 -1.163537 0.870072 12 1 0 1.979760 -2.494843 0.111059 13 1 0 -1.145024 -1.157401 -1.372763 14 1 0 -1.147244 0.983349 -1.481129 15 1 0 -0.459182 -2.503693 -0.411348 16 1 0 -0.555972 2.403088 -0.545280 17 16 0 -1.587409 0.037762 0.758014 18 8 0 -1.159214 0.196206 2.108305 19 8 0 -2.933509 -0.021458 0.282404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441564 0.000000 3 C 2.494186 1.465920 0.000000 4 C 2.843482 2.445636 1.340392 0.000000 5 C 2.446659 2.843317 2.431967 1.457736 0.000000 6 C 1.467917 2.495094 2.824397 2.431251 1.339538 7 C 1.371644 2.432187 3.744929 4.205233 3.689960 8 C 2.438589 1.380939 2.483050 3.697107 4.214793 9 H 3.462872 2.185946 1.090081 2.129141 3.439195 10 H 3.932012 3.451912 2.129956 1.089905 2.183524 11 H 3.453277 3.931784 3.387221 2.183366 1.089958 12 H 2.186717 3.463213 3.914053 3.438844 2.128958 13 H 2.182553 2.801565 4.247010 4.937070 4.610452 14 H 2.796896 2.174920 3.453146 4.599313 4.927455 15 H 2.145922 3.417707 4.610413 4.848229 4.045973 16 H 3.423629 2.154562 2.730278 4.053537 4.858881 17 S 2.754769 2.716564 3.839287 4.661529 4.691836 18 O 3.320689 3.238989 3.907535 4.511292 4.582576 19 O 3.844251 3.825634 5.070600 5.996998 6.015464 6 7 8 9 10 6 C 0.000000 7 C 2.478466 0.000000 8 C 3.755293 2.800398 0.000000 9 H 3.914191 4.604569 2.690828 0.000000 10 H 3.386493 5.292912 4.606313 2.496955 0.000000 11 H 2.129406 4.600671 5.302927 4.303850 2.455520 12 H 1.089902 2.689382 4.614571 5.003654 4.303729 13 H 3.464382 1.085623 2.676379 4.946203 6.021791 14 H 4.241344 2.683039 1.087794 3.699589 5.556447 15 H 2.725426 1.084000 3.863111 5.542472 5.908147 16 H 4.621555 3.863174 1.084081 2.493779 4.790240 17 S 3.907329 2.393550 2.302887 4.311635 5.623998 18 O 4.060404 3.323448 3.160948 4.343239 5.325840 19 O 5.110783 3.082732 3.029821 5.434440 6.974980 11 12 13 14 15 11 H 0.000000 12 H 2.497479 0.000000 13 H 5.568475 3.708740 0.000000 14 H 6.011445 4.940753 2.143491 0.000000 15 H 4.784848 2.494278 1.790866 3.711782 0.000000 16 H 5.919797 5.554318 3.702539 1.800300 4.909563 17 S 5.669079 4.422368 2.482807 2.470150 3.016505 18 O 5.431808 4.591721 3.735008 3.674748 3.758743 19 O 7.004078 5.503382 2.688609 2.703780 3.572825 16 17 18 19 16 H 0.000000 17 S 2.890883 0.000000 18 O 3.503675 1.425391 0.000000 19 O 3.495163 1.428880 2.555272 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667555 0.798384 -0.573859 2 6 0 -0.632381 -0.636113 -0.712020 3 6 0 -1.757491 -1.410032 -0.179013 4 6 0 -2.814810 -0.803807 0.378859 5 6 0 -2.858724 0.647864 0.504224 6 6 0 -1.840398 1.402135 0.070114 7 6 0 0.454609 1.534876 -0.856231 8 6 0 0.532908 -1.251516 -1.124782 9 1 0 -1.696181 -2.494394 -0.272158 10 1 0 -3.667856 -1.363790 0.761774 11 1 0 -3.745382 1.081980 0.966166 12 1 0 -1.846457 2.488477 0.157925 13 1 0 1.174560 1.296607 -1.633069 14 1 0 1.189095 -0.832068 -1.884241 15 1 0 0.547815 2.566573 -0.536904 16 1 0 0.680913 -2.318781 -1.005313 17 16 0 1.782076 -0.030191 0.375628 18 8 0 1.454783 -0.283524 1.739608 19 8 0 3.089382 0.079488 -0.190606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9986767 0.7077505 0.6616914 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2517199320 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999508 0.029150 0.010303 0.005243 Ang= 3.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.518422892605E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0002 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 0.007019412 -0.010140583 0.000655927 2 6 0.003544821 0.014212215 0.000976550 3 6 -0.016987177 0.005666329 -0.007395351 4 6 0.013361756 -0.011477477 0.005633248 5 6 0.013362444 0.012534991 0.005069238 6 6 -0.017299052 -0.006862058 -0.007090996 7 6 -0.003406126 -0.002854204 0.002731326 8 6 0.001407510 -0.000884183 0.002012281 9 1 -0.000076166 0.000184519 -0.000175263 10 1 0.000197572 0.000041985 0.000067533 11 1 0.000185150 -0.000023906 0.000123922 12 1 -0.000150753 -0.000205124 0.000069043 13 1 0.000471974 0.000101620 -0.000576109 14 1 -0.000211562 0.000815153 -0.000483767 15 1 0.000142972 -0.000045510 0.000353344 16 1 0.000378478 -0.000073678 -0.000009394 17 16 -0.004280069 -0.000199385 -0.001425621 18 8 0.001662674 -0.000761598 -0.000730654 19 8 0.000676142 -0.000029105 0.000194743 ------------------------------------------------------------------- Cartesian Forces: Max 0.017299052 RMS 0.005779936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017004298 RMS 0.002660460 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04003 -0.00149 0.00508 0.01142 0.01219 Eigenvalues --- 0.01387 0.01489 0.01869 0.02094 0.02315 Eigenvalues --- 0.02579 0.02710 0.02759 0.02967 0.03441 Eigenvalues --- 0.03589 0.03703 0.03780 0.05016 0.05796 Eigenvalues --- 0.05890 0.05998 0.06146 0.07249 0.09537 Eigenvalues --- 0.10639 0.10914 0.11201 0.11440 0.11922 Eigenvalues --- 0.15041 0.15453 0.16035 0.24725 0.25579 Eigenvalues --- 0.25648 0.26155 0.26564 0.26997 0.27055 Eigenvalues --- 0.27813 0.28134 0.36347 0.39082 0.45800 Eigenvalues --- 0.49284 0.51442 0.52145 0.53429 0.53788 Eigenvalues --- 0.68627 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A23 1 -0.69621 -0.39679 0.28213 0.28100 0.17102 D22 D19 A31 D24 D21 1 -0.16236 -0.15789 0.14882 -0.11131 -0.10685 RFO step: Lambda0=1.028699927D-04 Lambda=-5.81971468D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.08181422 RMS(Int)= 0.00505628 Iteration 2 RMS(Cart)= 0.00499549 RMS(Int)= 0.00096025 Iteration 3 RMS(Cart)= 0.00001765 RMS(Int)= 0.00096011 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00096011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72416 0.01042 0.00000 0.06261 0.06218 2.78634 R2 2.77396 -0.00450 0.00000 -0.05198 -0.05210 2.72186 R3 2.59203 0.00331 0.00000 0.01184 0.01121 2.60324 R4 2.77019 -0.00441 0.00000 -0.04666 -0.04669 2.72350 R5 2.60960 -0.00101 0.00000 -0.01146 -0.01109 2.59851 R6 2.53297 0.01648 0.00000 0.06298 0.06311 2.59609 R7 2.05996 0.00019 0.00000 -0.00143 -0.00143 2.05852 R8 2.75472 -0.00380 0.00000 -0.04527 -0.04511 2.70961 R9 2.05962 0.00020 0.00000 -0.00131 -0.00131 2.05831 R10 2.53136 0.01700 0.00000 0.06496 0.06499 2.59635 R11 2.05972 0.00021 0.00000 -0.00157 -0.00157 2.05815 R12 2.05962 0.00021 0.00000 -0.00130 -0.00130 2.05832 R13 2.05153 0.00007 0.00000 0.00489 0.00489 2.05642 R14 2.04846 0.00012 0.00000 -0.00456 -0.00456 2.04391 R15 4.52315 -0.00005 0.00000 -0.04544 -0.04481 4.47834 R16 2.05563 0.00020 0.00000 -0.00047 -0.00047 2.05517 R17 2.04862 -0.00012 0.00000 -0.00717 -0.00717 2.04145 R18 4.35183 0.00141 0.00000 0.12856 0.12825 4.48007 R19 2.69360 -0.00028 0.00000 -0.00087 -0.00087 2.69272 R20 2.70019 -0.00070 0.00000 -0.00927 -0.00927 2.69092 A1 2.06102 0.00071 0.00000 0.00226 0.00266 2.06367 A2 2.08819 -0.00054 0.00000 -0.02360 -0.02514 2.06305 A3 2.12132 -0.00027 0.00000 0.01587 0.01642 2.13774 A4 2.06210 0.00082 0.00000 -0.00195 -0.00219 2.05991 A5 2.08598 -0.00066 0.00000 -0.01963 -0.02027 2.06571 A6 2.11889 -0.00024 0.00000 0.01851 0.01932 2.13822 A7 2.11528 0.00003 0.00000 0.00158 0.00144 2.11673 A8 2.03861 -0.00015 0.00000 0.01641 0.01648 2.05509 A9 2.12920 0.00012 0.00000 -0.01794 -0.01788 2.11132 A10 2.10592 -0.00075 0.00000 -0.00052 -0.00046 2.10546 A11 2.13086 0.00044 0.00000 -0.01801 -0.01804 2.11281 A12 2.04638 0.00031 0.00000 0.01854 0.01850 2.06489 A13 2.10594 -0.00077 0.00000 -0.00114 -0.00119 2.10475 A14 2.04607 0.00031 0.00000 0.01906 0.01908 2.06515 A15 2.13116 0.00046 0.00000 -0.01793 -0.01791 2.11325 A16 2.11527 -0.00004 0.00000 0.00057 0.00024 2.11552 A17 2.03727 -0.00010 0.00000 0.01819 0.01835 2.05562 A18 2.13047 0.00014 0.00000 -0.01868 -0.01852 2.11195 A19 2.17975 -0.00058 0.00000 -0.04568 -0.04688 2.13287 A20 2.11851 0.00015 0.00000 0.02574 0.02628 2.14479 A21 1.56749 0.00031 0.00000 0.00918 0.00899 1.57648 A22 1.94192 0.00030 0.00000 0.01435 0.01501 1.95693 A23 1.42727 -0.00057 0.00000 0.04322 0.04566 1.47293 A24 2.00758 0.00046 0.00000 -0.05112 -0.05148 1.95610 A25 2.14822 0.00081 0.00000 -0.00774 -0.00881 2.13941 A26 2.11881 -0.00103 0.00000 0.02360 0.02339 2.14220 A27 1.59744 0.00098 0.00000 -0.01939 -0.01883 1.57861 A28 1.95433 -0.00001 0.00000 -0.00187 -0.00157 1.95276 A29 1.49389 -0.00101 0.00000 -0.04345 -0.04408 1.44981 A30 1.95655 0.00080 0.00000 0.02174 0.02168 1.97823 A31 1.27722 0.00227 0.00000 -0.02272 -0.02465 1.25257 A32 2.07299 -0.00177 0.00000 -0.12701 -0.12899 1.94400 A33 1.82686 0.00006 0.00000 0.10099 0.10080 1.92767 A34 1.98740 -0.00164 0.00000 -0.05336 -0.05876 1.92864 A35 1.85334 0.00038 0.00000 0.05698 0.05702 1.91036 A36 2.21796 0.00117 0.00000 0.02909 0.03162 2.24958 D1 -0.01981 0.00005 0.00000 0.02357 0.02328 0.00346 D2 -2.97168 0.00056 0.00000 0.03923 0.03824 -2.93343 D3 2.95416 -0.00058 0.00000 -0.01077 -0.01055 2.94361 D4 0.00230 -0.00007 0.00000 0.00488 0.00441 0.00671 D5 -0.01378 -0.00019 0.00000 -0.00925 -0.00900 -0.02278 D6 -3.13573 -0.00028 0.00000 -0.01351 -0.01352 3.13393 D7 -2.98441 0.00048 0.00000 0.02980 0.03063 -2.95378 D8 0.17682 0.00039 0.00000 0.02553 0.02610 0.20292 D9 0.60564 0.00104 0.00000 0.01198 0.01101 0.61665 D10 -2.87444 0.00062 0.00000 -0.00623 -0.00654 -2.88097 D11 -0.78754 0.00144 0.00000 -0.05339 -0.05447 -0.84201 D12 -2.70952 0.00048 0.00000 -0.02510 -0.02593 -2.73546 D13 0.09359 0.00007 0.00000 -0.04332 -0.04348 0.05011 D14 2.18048 0.00089 0.00000 -0.09047 -0.09142 2.08906 D15 0.04157 0.00008 0.00000 -0.02670 -0.02631 0.01526 D16 -3.11467 0.00009 0.00000 -0.02276 -0.02253 -3.13721 D17 2.98967 -0.00049 0.00000 -0.04707 -0.04657 2.94310 D18 -0.16657 -0.00048 0.00000 -0.04312 -0.04279 -0.20936 D19 -0.67105 -0.00122 0.00000 0.07236 0.07217 -0.59889 D20 2.87098 -0.00050 0.00000 0.02913 0.02929 2.90027 D21 0.82530 -0.00181 0.00000 0.00804 0.00792 0.83323 D22 2.66662 -0.00080 0.00000 0.09101 0.09051 2.75713 D23 -0.07453 -0.00008 0.00000 0.04778 0.04763 -0.02690 D24 -2.12021 -0.00140 0.00000 0.02669 0.02627 -2.09394 D25 -0.02936 -0.00010 0.00000 0.01395 0.01401 -0.01535 D26 3.11998 -0.00002 0.00000 0.01357 0.01353 3.13352 D27 3.12764 -0.00011 0.00000 0.00950 0.00981 3.13746 D28 -0.00619 -0.00003 0.00000 0.00911 0.00933 0.00314 D29 -0.00570 0.00000 0.00000 0.00149 0.00140 -0.00431 D30 3.14107 0.00012 0.00000 0.00414 0.00421 -3.13790 D31 3.12850 -0.00008 0.00000 0.00170 0.00171 3.13021 D32 -0.00791 0.00005 0.00000 0.00435 0.00453 -0.00339 D33 0.02737 0.00013 0.00000 -0.00392 -0.00376 0.02361 D34 -3.13492 0.00022 0.00000 0.00101 0.00134 -3.13358 D35 -3.11966 -0.00001 0.00000 -0.00658 -0.00654 -3.12620 D36 0.00123 0.00009 0.00000 -0.00165 -0.00144 -0.00021 D37 0.89952 -0.00104 0.00000 0.04057 0.04161 0.94113 D38 -0.99307 -0.00048 0.00000 0.09552 0.09309 -0.89999 D39 2.69411 -0.00020 0.00000 0.07135 0.07198 2.76610 D40 -1.28808 -0.00046 0.00000 0.09324 0.09397 -1.19412 D41 3.10250 0.00010 0.00000 0.14819 0.14544 -3.03524 D42 0.50651 0.00038 0.00000 0.12401 0.12434 0.63085 D43 3.08066 -0.00055 0.00000 0.05889 0.06018 3.14084 D44 1.18806 0.00001 0.00000 0.11384 0.11166 1.29972 D45 -1.40794 0.00029 0.00000 0.08966 0.09055 -1.31738 D46 -0.89594 -0.00008 0.00000 -0.04228 -0.04322 -0.93916 D47 1.10404 -0.00103 0.00000 -0.18313 -0.18168 0.92236 D48 -2.65561 -0.00059 0.00000 -0.13070 -0.13160 -2.78721 D49 1.25200 0.00068 0.00000 -0.04780 -0.04815 1.20385 D50 -3.03121 -0.00027 0.00000 -0.18865 -0.18660 3.06538 D51 -0.50767 0.00017 0.00000 -0.13622 -0.13652 -0.64420 D52 -3.07731 0.00031 0.00000 -0.06575 -0.06671 3.13916 D53 -1.07733 -0.00063 0.00000 -0.20660 -0.20517 -1.28250 D54 1.44620 -0.00019 0.00000 -0.15417 -0.15509 1.29111 Item Value Threshold Converged? Maximum Force 0.017004 0.000450 NO RMS Force 0.002660 0.000300 NO Maximum Displacement 0.468544 0.001800 NO RMS Displacement 0.082322 0.001200 NO Predicted change in Energy=-3.724808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782404 -0.752541 -0.450263 2 6 0 0.762431 0.720917 -0.501088 3 6 0 1.907439 1.431666 0.009687 4 6 0 2.996096 0.762138 0.513527 5 6 0 3.014381 -0.670790 0.562033 6 6 0 1.940945 -1.399499 0.109934 7 6 0 -0.389029 -1.428918 -0.710974 8 6 0 -0.424713 1.348129 -0.797933 9 1 0 1.886145 2.520189 -0.026229 10 1 0 3.862652 1.302877 0.891770 11 1 0 3.895257 -1.162758 0.972183 12 1 0 1.944632 -2.487954 0.150461 13 1 0 -1.111815 -1.075812 -1.443844 14 1 0 -1.153917 0.926283 -1.485733 15 1 0 -0.529459 -2.474223 -0.471283 16 1 0 -0.580912 2.405987 -0.644442 17 16 0 -1.557784 -0.007837 0.782566 18 8 0 -0.911271 0.057459 2.050706 19 8 0 -2.951088 -0.015330 0.488706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474470 0.000000 3 C 2.499604 1.441214 0.000000 4 C 2.850188 2.453651 1.373789 0.000000 5 C 2.452172 2.852780 2.439411 1.433865 0.000000 6 C 1.440344 2.501681 2.833138 2.439038 1.373927 7 C 1.377574 2.447796 3.738457 4.214166 3.711940 8 C 2.447615 1.375072 2.469446 3.710155 4.213420 9 H 3.479772 2.173845 1.089324 2.148040 3.435305 10 H 3.938746 3.448202 2.148840 1.089213 2.173396 11 H 3.446953 3.941238 3.407177 2.173495 1.089127 12 H 2.173316 3.481231 3.922323 3.435184 2.148451 13 H 2.163278 2.762214 4.185223 4.907575 4.605766 14 H 2.764052 2.164276 3.444357 4.609402 4.911078 15 H 2.164628 3.446562 4.628798 4.886043 4.108395 16 H 3.445669 2.159764 2.751196 4.103428 4.883469 17 S 2.747896 2.749955 3.831095 4.626345 4.625239 18 O 3.127217 3.122997 3.741568 4.257583 4.261132 19 O 3.919707 3.913052 5.092007 5.997838 6.001818 6 7 8 9 10 6 C 0.000000 7 C 2.470532 0.000000 8 C 3.737649 2.778637 0.000000 9 H 3.922436 4.608768 2.703575 0.000000 10 H 3.406914 5.301724 4.608540 2.496228 0.000000 11 H 2.149152 4.610744 5.300944 4.312477 2.467162 12 H 1.089215 2.703627 4.607470 5.011601 4.312626 13 H 3.440689 1.088211 2.600923 4.891689 5.988203 14 H 4.187312 2.594663 1.087548 3.729968 5.564198 15 H 2.756036 1.081589 3.837713 5.565731 5.951053 16 H 4.627156 3.840279 1.080288 2.545898 4.829292 17 S 3.824953 2.369836 2.370753 4.348070 5.577726 18 O 3.744925 3.179455 3.165014 4.266642 5.067992 19 O 5.098174 3.162532 3.145954 5.485693 6.951775 11 12 13 14 15 11 H 0.000000 12 H 2.497260 0.000000 13 H 5.560172 3.725295 0.000000 14 H 5.991627 4.892356 2.002975 0.000000 15 H 4.835457 2.551054 1.800157 3.603122 0.000000 16 H 5.948572 5.564252 3.611624 1.796004 4.883552 17 S 5.577227 4.337909 2.509255 2.486135 2.951720 18 O 5.074924 4.271562 3.679185 3.649676 3.593832 19 O 6.958648 5.495121 2.870940 2.831054 3.582181 16 17 18 19 16 H 0.000000 17 S 2.969374 0.000000 18 O 3.590062 1.424929 0.000000 19 O 3.572749 1.423975 2.570213 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645071 0.739344 -0.691886 2 6 0 -0.641526 -0.735110 -0.697589 3 6 0 -1.752535 -1.417309 -0.083291 4 6 0 -2.795962 -0.720793 0.476549 5 6 0 -2.798341 0.713063 0.481094 6 6 0 -1.754300 1.415797 -0.070104 7 6 0 0.510140 1.394602 -1.057723 8 6 0 0.515509 -1.384029 -1.059527 9 1 0 -1.743275 -2.506590 -0.086351 10 1 0 -3.637415 -1.240180 0.933254 11 1 0 -3.642869 1.226971 0.938117 12 1 0 -1.745666 2.504959 -0.063718 13 1 0 1.174782 1.011264 -1.829414 14 1 0 1.196493 -0.991510 -1.811157 15 1 0 0.676585 2.445203 -0.861847 16 1 0 0.673318 -2.438296 -0.884481 17 16 0 1.771897 0.007560 0.391486 18 8 0 1.218557 -0.011630 1.704448 19 8 0 3.140220 -0.009142 -0.002362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9837652 0.7205475 0.6775523 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9957902847 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998434 0.054839 0.008904 0.006556 Ang= 6.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.601191741777E-02 A.U. after 19 cycles NFock= 18 Conv=0.29D-08 -V/T= 1.0002 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 -0.008515679 0.007959652 -0.001931261 2 6 -0.005800144 -0.009679463 -0.000530998 3 6 0.019450950 -0.004391425 0.007636800 4 6 -0.013385267 0.014004249 -0.006566719 5 6 -0.013171681 -0.014784309 -0.005230064 6 6 0.019623887 0.005579477 0.007293240 7 6 0.001225237 0.001338895 -0.000553636 8 6 -0.000173107 -0.000876016 -0.001566267 9 1 0.000258059 -0.000085647 0.000169520 10 1 -0.000213374 0.000215780 -0.000206541 11 1 -0.000251622 -0.000231636 -0.000110253 12 1 0.000290357 0.000073091 0.000161201 13 1 -0.000816346 -0.001701508 0.000424334 14 1 -0.000592096 0.001829337 -0.000717207 15 1 0.001492978 0.000112260 0.000550474 16 1 0.000959423 0.000646302 0.001208221 17 16 0.001174171 0.000687159 -0.000521091 18 8 -0.001553984 -0.000361622 0.000865674 19 8 -0.000001764 -0.000334573 -0.000375426 ------------------------------------------------------------------- Cartesian Forces: Max 0.019623887 RMS 0.006006882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016833914 RMS 0.002656392 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04044 -0.00085 0.00507 0.01142 0.01219 Eigenvalues --- 0.01383 0.01494 0.01860 0.02100 0.02316 Eigenvalues --- 0.02571 0.02708 0.02764 0.02967 0.03435 Eigenvalues --- 0.03589 0.03685 0.03741 0.05021 0.05829 Eigenvalues --- 0.05876 0.05973 0.06089 0.07282 0.10053 Eigenvalues --- 0.10410 0.10913 0.11246 0.11393 0.12019 Eigenvalues --- 0.14993 0.15455 0.15928 0.25571 0.25648 Eigenvalues --- 0.26032 0.26166 0.26843 0.26993 0.27447 Eigenvalues --- 0.28088 0.28134 0.36231 0.39133 0.46244 Eigenvalues --- 0.49284 0.51441 0.52101 0.53416 0.53786 Eigenvalues --- 0.69143 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.68517 -0.41197 0.28053 0.27617 -0.17354 D19 A23 A31 D24 D21 1 -0.16808 0.16729 0.14987 -0.11616 -0.11070 RFO step: Lambda0=2.105046210D-05 Lambda=-3.20976226D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.10276825 RMS(Int)= 0.00711014 Iteration 2 RMS(Cart)= 0.00742296 RMS(Int)= 0.00111461 Iteration 3 RMS(Cart)= 0.00005801 RMS(Int)= 0.00111339 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00111339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78634 -0.00528 0.00000 -0.00554 -0.00627 2.78008 R2 2.72186 0.00713 0.00000 0.00947 0.00925 2.73111 R3 2.60324 -0.00146 0.00000 -0.00547 -0.00662 2.59662 R4 2.72350 0.00690 0.00000 0.00366 0.00363 2.72713 R5 2.59851 0.00069 0.00000 0.00484 0.00551 2.60402 R6 2.59609 -0.01683 0.00000 -0.00232 -0.00209 2.59400 R7 2.05852 -0.00010 0.00000 0.00052 0.00052 2.05904 R8 2.70961 0.00661 0.00000 0.00097 0.00123 2.71084 R9 2.05831 -0.00013 0.00000 -0.00015 -0.00015 2.05816 R10 2.59635 -0.01683 0.00000 -0.00348 -0.00346 2.59288 R11 2.05815 -0.00014 0.00000 0.00001 0.00001 2.05816 R12 2.05832 -0.00007 0.00000 0.00037 0.00037 2.05869 R13 2.05642 -0.00030 0.00000 -0.00548 -0.00548 2.05094 R14 2.04391 -0.00018 0.00000 0.00243 0.00243 2.04634 R15 4.47834 0.00010 0.00000 0.11738 0.11854 4.59688 R16 2.05517 0.00014 0.00000 0.00109 0.00109 2.05626 R17 2.04145 0.00067 0.00000 0.00705 0.00705 2.04850 R18 4.48007 0.00046 0.00000 -0.11617 -0.11681 4.36327 R19 2.69272 0.00005 0.00000 -0.00093 -0.00093 2.69180 R20 2.69092 0.00008 0.00000 0.00713 0.00713 2.69805 A1 2.06367 -0.00151 0.00000 -0.00530 -0.00442 2.05925 A2 2.06305 0.00122 0.00000 0.03204 0.02957 2.09262 A3 2.13774 0.00039 0.00000 -0.02233 -0.02106 2.11668 A4 2.05991 -0.00115 0.00000 0.00047 -0.00003 2.05988 A5 2.06571 0.00080 0.00000 0.01986 0.01892 2.08462 A6 2.13822 0.00047 0.00000 -0.02008 -0.01858 2.11964 A7 2.11673 0.00006 0.00000 0.00358 0.00333 2.12006 A8 2.05509 0.00028 0.00000 -0.00207 -0.00195 2.05314 A9 2.11132 -0.00034 0.00000 -0.00156 -0.00145 2.10987 A10 2.10546 0.00121 0.00000 -0.00236 -0.00227 2.10320 A11 2.11281 -0.00094 0.00000 0.00245 0.00240 2.11522 A12 2.06489 -0.00027 0.00000 -0.00010 -0.00015 2.06474 A13 2.10475 0.00123 0.00000 -0.00168 -0.00181 2.10294 A14 2.06515 -0.00028 0.00000 -0.00065 -0.00059 2.06457 A15 2.11325 -0.00096 0.00000 0.00234 0.00240 2.11565 A16 2.11552 0.00017 0.00000 0.00483 0.00428 2.11979 A17 2.05562 0.00026 0.00000 -0.00388 -0.00362 2.05200 A18 2.11195 -0.00043 0.00000 -0.00104 -0.00076 2.11119 A19 2.13287 0.00042 0.00000 0.03989 0.03787 2.17074 A20 2.14479 -0.00033 0.00000 -0.02339 -0.02305 2.12174 A21 1.57648 -0.00012 0.00000 0.00827 0.00664 1.58312 A22 1.95693 -0.00018 0.00000 -0.00386 -0.00280 1.95412 A23 1.47293 0.00006 0.00000 -0.09116 -0.08781 1.38512 A24 1.95610 0.00047 0.00000 0.05082 0.05092 2.00702 A25 2.13941 0.00010 0.00000 0.01722 0.01561 2.15502 A26 2.14220 0.00011 0.00000 -0.03316 -0.03329 2.10892 A27 1.57861 -0.00059 0.00000 0.05201 0.05215 1.63076 A28 1.95276 -0.00031 0.00000 0.00115 0.00160 1.95436 A29 1.44981 0.00078 0.00000 0.03012 0.02833 1.47813 A30 1.97823 0.00021 0.00000 -0.03394 -0.03254 1.94569 A31 1.25257 -0.00037 0.00000 0.03097 0.02746 1.28003 A32 1.94400 -0.00016 0.00000 0.12889 0.12771 2.07171 A33 1.92767 0.00056 0.00000 -0.10934 -0.10934 1.81832 A34 1.92864 0.00019 0.00000 0.05328 0.04819 1.97683 A35 1.91036 0.00070 0.00000 -0.06107 -0.06039 1.84997 A36 2.24958 -0.00069 0.00000 -0.01938 -0.01725 2.23232 D1 0.00346 -0.00008 0.00000 -0.02345 -0.02416 -0.02070 D2 -2.93343 -0.00075 0.00000 -0.02231 -0.02350 -2.95693 D3 2.94361 0.00047 0.00000 -0.00271 -0.00331 2.94030 D4 0.00671 -0.00020 0.00000 -0.00156 -0.00265 0.00407 D5 -0.02278 0.00022 0.00000 0.00162 0.00201 -0.02077 D6 3.13393 0.00021 0.00000 0.00844 0.00838 -3.14088 D7 -2.95378 -0.00045 0.00000 -0.02681 -0.02537 -2.97916 D8 0.20292 -0.00046 0.00000 -0.01999 -0.01900 0.18392 D9 0.61665 0.00004 0.00000 -0.02117 -0.02216 0.59449 D10 -2.88097 -0.00030 0.00000 0.02302 0.02317 -2.85780 D11 -0.84201 0.00008 0.00000 0.08409 0.08266 -0.75935 D12 -2.73546 0.00040 0.00000 0.00296 0.00170 -2.73376 D13 0.05011 0.00005 0.00000 0.04716 0.04703 0.09713 D14 2.08906 0.00044 0.00000 0.10823 0.10652 2.19558 D15 0.01526 -0.00009 0.00000 0.03358 0.03425 0.04951 D16 -3.13721 -0.00020 0.00000 0.02838 0.02861 -3.10859 D17 2.94310 0.00064 0.00000 0.03749 0.03830 2.98141 D18 -0.20936 0.00053 0.00000 0.03229 0.03266 -0.17669 D19 -0.59889 -0.00047 0.00000 -0.09178 -0.09250 -0.69138 D20 2.90027 -0.00007 0.00000 -0.03957 -0.04012 2.86015 D21 0.83323 0.00007 0.00000 -0.02384 -0.02530 0.80792 D22 2.75713 -0.00097 0.00000 -0.09342 -0.09432 2.66281 D23 -0.02690 -0.00057 0.00000 -0.04121 -0.04194 -0.06884 D24 -2.09394 -0.00044 0.00000 -0.02548 -0.02712 -2.12107 D25 -0.01535 0.00007 0.00000 -0.02137 -0.02144 -0.03679 D26 3.13352 -0.00005 0.00000 -0.01955 -0.01979 3.11372 D27 3.13746 0.00018 0.00000 -0.01600 -0.01562 3.12184 D28 0.00314 0.00006 0.00000 -0.01418 -0.01397 -0.01083 D29 -0.00431 0.00005 0.00000 -0.00177 -0.00210 -0.00641 D30 -3.13790 -0.00010 0.00000 -0.00288 -0.00290 -3.14080 D31 3.13021 0.00016 0.00000 -0.00352 -0.00369 3.12651 D32 -0.00339 0.00002 0.00000 -0.00464 -0.00449 -0.00788 D33 0.02361 -0.00019 0.00000 0.01144 0.01160 0.03521 D34 -3.13358 -0.00017 0.00000 0.00438 0.00498 -3.12860 D35 -3.12620 -0.00004 0.00000 0.01257 0.01241 -3.11380 D36 -0.00021 -0.00002 0.00000 0.00551 0.00579 0.00558 D37 0.94113 -0.00079 0.00000 -0.07184 -0.07127 0.86987 D38 -0.89999 -0.00092 0.00000 -0.11007 -0.11212 -1.01210 D39 2.76610 -0.00027 0.00000 -0.10279 -0.10254 2.66356 D40 -1.19412 -0.00123 0.00000 -0.11610 -0.11600 -1.31012 D41 -3.03524 -0.00136 0.00000 -0.15434 -0.15685 3.09110 D42 0.63085 -0.00071 0.00000 -0.14705 -0.14727 0.48357 D43 3.14084 -0.00108 0.00000 -0.07851 -0.07731 3.06353 D44 1.29972 -0.00121 0.00000 -0.11675 -0.11816 1.18156 D45 -1.31738 -0.00056 0.00000 -0.10946 -0.10858 -1.42597 D46 -0.93916 0.00109 0.00000 0.06881 0.06742 -0.87174 D47 0.92236 0.00077 0.00000 0.20630 0.20681 1.12918 D48 -2.78721 0.00075 0.00000 0.16450 0.16342 -2.62379 D49 1.20385 0.00123 0.00000 0.07686 0.07679 1.28064 D50 3.06538 0.00090 0.00000 0.21435 0.21618 -3.00163 D51 -0.64420 0.00089 0.00000 0.17255 0.17279 -0.47141 D52 3.13916 0.00122 0.00000 0.08945 0.08840 -3.05562 D53 -1.28250 0.00090 0.00000 0.22695 0.22779 -1.05471 D54 1.29111 0.00088 0.00000 0.18515 0.18440 1.47551 Item Value Threshold Converged? Maximum Force 0.016834 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.602963 0.001800 NO RMS Displacement 0.104366 0.001200 NO Predicted change in Energy=-2.162842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787165 -0.765992 -0.423564 2 6 0 0.758980 0.704404 -0.461451 3 6 0 1.912360 1.417590 0.032227 4 6 0 3.031133 0.754421 0.471329 5 6 0 3.066162 -0.679506 0.492762 6 6 0 1.978984 -1.408674 0.081660 7 6 0 -0.363977 -1.479330 -0.656146 8 6 0 -0.427929 1.352479 -0.726199 9 1 0 1.872201 2.506446 0.030492 10 1 0 3.908802 1.297625 0.818941 11 1 0 3.971903 -1.168463 0.848803 12 1 0 1.992821 -2.497724 0.106056 13 1 0 -1.145547 -1.173986 -1.344485 14 1 0 -1.149839 1.005556 -1.462750 15 1 0 -0.447042 -2.524954 -0.387092 16 1 0 -0.544858 2.408167 -0.509535 17 16 0 -1.630493 0.047874 0.751319 18 8 0 -1.230346 0.219354 2.107601 19 8 0 -2.958085 -0.015304 0.229816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471154 0.000000 3 C 2.498367 1.443134 0.000000 4 C 2.854450 2.456677 1.372683 0.000000 5 C 2.457837 2.854613 2.437451 1.434515 0.000000 6 C 1.445242 2.499695 2.827481 2.436768 1.372096 7 C 1.374072 2.463256 3.748028 4.217537 3.704803 8 C 2.460887 1.377987 2.460976 3.709025 4.221790 9 H 3.477402 2.174541 1.089598 2.146405 3.433589 10 H 3.942963 3.451477 2.149208 1.089132 2.173818 11 H 3.453036 3.943003 3.405317 2.173710 1.089133 12 H 2.175545 3.478225 3.916837 3.433360 2.146513 13 H 2.179434 2.816970 4.238207 4.945765 4.621524 14 H 2.823168 2.176439 3.432461 4.613487 4.943494 15 H 2.149080 3.448009 4.613703 4.856839 4.064778 16 H 3.443395 2.145954 2.704195 4.060134 4.855697 17 S 2.808523 2.758881 3.865879 4.723173 4.759675 18 O 3.383497 3.285227 3.952157 4.596073 4.677139 19 O 3.875221 3.848689 5.080695 6.043306 6.066454 6 7 8 9 10 6 C 0.000000 7 C 2.457401 0.000000 8 C 3.750978 2.833397 0.000000 9 H 3.916910 4.621513 2.682317 0.000000 10 H 3.404679 5.305093 4.604097 2.496126 0.000000 11 H 2.148938 4.600149 5.309831 4.310840 2.467076 12 H 1.089411 2.678166 4.623499 5.006194 4.310901 13 H 3.442625 1.085309 2.698199 4.954084 6.027912 14 H 4.243023 2.728159 1.088125 3.689874 5.557092 15 H 2.711349 1.082875 3.892280 5.555920 5.919460 16 H 4.613846 3.894464 1.084017 2.478601 4.778415 17 S 3.949468 2.432565 2.308942 4.339705 5.678930 18 O 4.129735 3.357740 3.155673 4.378467 5.406862 19 O 5.132065 3.107684 3.030921 5.452579 7.016053 11 12 13 14 15 11 H 0.000000 12 H 2.497074 0.000000 13 H 5.567660 3.702121 0.000000 14 H 6.025104 4.960891 2.182753 0.000000 15 H 4.784828 2.489350 1.797116 3.757056 0.000000 16 H 5.919333 5.557566 3.726901 1.800539 4.935610 17 S 5.733744 4.474912 2.473966 2.459733 3.052209 18 O 5.529376 4.666636 3.723639 3.656775 3.790552 19 O 7.052493 5.539783 2.665757 2.678934 3.603368 16 17 18 19 16 H 0.000000 17 S 2.887792 0.000000 18 O 3.479971 1.424438 0.000000 19 O 3.499074 1.427746 2.562465 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694156 0.823033 -0.556076 2 6 0 -0.648912 -0.638776 -0.715319 3 6 0 -1.752871 -1.411548 -0.198855 4 6 0 -2.845020 -0.807602 0.372738 5 6 0 -2.897810 0.619048 0.513158 6 6 0 -1.853978 1.399843 0.084881 7 6 0 0.426868 1.575004 -0.812825 8 6 0 0.523862 -1.240315 -1.117315 9 1 0 -1.698189 -2.495778 -0.292014 10 1 0 -3.687149 -1.393900 0.737816 11 1 0 -3.781305 1.060177 0.972562 12 1 0 -1.880740 2.482965 0.198671 13 1 0 1.159493 1.341053 -1.578608 14 1 0 1.184587 -0.821520 -1.873668 15 1 0 0.515405 2.597143 -0.466396 16 1 0 0.670790 -2.307484 -0.996250 17 16 0 1.814540 -0.035034 0.370188 18 8 0 1.518094 -0.322342 1.733492 19 8 0 3.098977 0.095564 -0.239422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9951755 0.6960055 0.6485118 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 337.1877703315 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997900 -0.063106 -0.012127 -0.008195 Ang= -7.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.524314267363E-02 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 1.0002 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 -0.006776905 0.007943259 -0.001642797 2 6 -0.005187817 -0.009844120 0.000572943 3 6 0.018419159 -0.004594430 0.006530769 4 6 -0.013243500 0.012922451 -0.005077295 5 6 -0.012593690 -0.013757528 -0.004755764 6 6 0.018214998 0.005853460 0.006300859 7 6 -0.000154371 0.003270403 0.001126943 8 6 -0.000094328 -0.000719528 -0.001293872 9 1 0.000444035 -0.000053173 -0.000121827 10 1 -0.000300749 0.000291940 -0.000096200 11 1 -0.000321106 -0.000299616 -0.000019166 12 1 0.000361776 0.000076720 0.000116411 13 1 0.000513746 -0.000682053 -0.000603202 14 1 0.000255370 0.000417696 -0.000211470 15 1 0.000204532 0.000033407 0.000006941 16 1 -0.000317950 0.000365787 -0.000086613 17 16 -0.000822461 -0.000599108 -0.000208881 18 8 0.001027352 -0.000694585 -0.000857346 19 8 0.000371910 0.000069018 0.000319568 ------------------------------------------------------------------- Cartesian Forces: Max 0.018419159 RMS 0.005624951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016136993 RMS 0.002522192 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03725 0.00501 0.00673 0.01137 0.01218 Eigenvalues --- 0.01385 0.01496 0.01868 0.02122 0.02316 Eigenvalues --- 0.02493 0.02697 0.02764 0.02962 0.03435 Eigenvalues --- 0.03570 0.03721 0.03782 0.04991 0.05788 Eigenvalues --- 0.05882 0.06009 0.06101 0.07174 0.10296 Eigenvalues --- 0.10668 0.10914 0.11291 0.11448 0.11950 Eigenvalues --- 0.15026 0.15470 0.15980 0.25576 0.25649 Eigenvalues --- 0.26151 0.26335 0.26937 0.27018 0.27719 Eigenvalues --- 0.28134 0.32395 0.36614 0.39276 0.48190 Eigenvalues --- 0.49286 0.51469 0.52166 0.53427 0.53785 Eigenvalues --- 0.71286 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D19 1 -0.67622 -0.42518 0.27519 0.27010 -0.16803 D22 A23 A31 D21 D24 1 -0.16745 0.15791 0.15493 -0.10955 -0.10896 RFO step: Lambda0=2.228580728D-06 Lambda=-2.04141947D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02589326 RMS(Int)= 0.00053577 Iteration 2 RMS(Cart)= 0.00052996 RMS(Int)= 0.00010003 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00010003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78008 -0.00674 0.00000 -0.02407 -0.02410 2.75597 R2 2.73111 0.00611 0.00000 0.02364 0.02363 2.75474 R3 2.59662 -0.00142 0.00000 0.00107 0.00099 2.59761 R4 2.72713 0.00613 0.00000 0.02445 0.02444 2.75157 R5 2.60402 0.00060 0.00000 -0.00117 -0.00111 2.60291 R6 2.59400 -0.01610 0.00000 -0.03337 -0.03336 2.56063 R7 2.05904 -0.00007 0.00000 0.00067 0.00067 2.05971 R8 2.71084 0.00588 0.00000 0.02378 0.02379 2.73464 R9 2.05816 -0.00013 0.00000 0.00074 0.00074 2.05891 R10 2.59288 -0.01614 0.00000 -0.03294 -0.03294 2.55995 R11 2.05816 -0.00014 0.00000 0.00067 0.00067 2.05883 R12 2.05869 -0.00007 0.00000 0.00076 0.00076 2.05945 R13 2.05094 -0.00018 0.00000 0.00106 0.00106 2.05200 R14 2.04634 -0.00005 0.00000 0.00053 0.00053 2.04687 R15 4.59688 -0.00186 0.00000 -0.04359 -0.04354 4.55334 R16 2.05626 -0.00016 0.00000 -0.00205 -0.00205 2.05421 R17 2.04850 0.00037 0.00000 -0.00082 -0.00082 2.04768 R18 4.36327 -0.00007 0.00000 0.04936 0.04934 4.41261 R19 2.69180 -0.00061 0.00000 -0.00019 -0.00019 2.69161 R20 2.69805 -0.00047 0.00000 -0.00247 -0.00247 2.69558 A1 2.05925 -0.00116 0.00000 -0.00106 -0.00103 2.05822 A2 2.09262 0.00068 0.00000 0.00210 0.00198 2.09460 A3 2.11668 0.00054 0.00000 -0.00190 -0.00181 2.11487 A4 2.05988 -0.00100 0.00000 -0.00008 -0.00014 2.05974 A5 2.08462 0.00056 0.00000 0.00338 0.00339 2.08802 A6 2.11964 0.00055 0.00000 -0.00172 -0.00170 2.11794 A7 2.12006 0.00009 0.00000 -0.00049 -0.00051 2.11955 A8 2.05314 0.00033 0.00000 -0.00718 -0.00717 2.04597 A9 2.10987 -0.00042 0.00000 0.00766 0.00767 2.11754 A10 2.10320 0.00094 0.00000 0.00115 0.00114 2.10434 A11 2.11522 -0.00089 0.00000 0.00593 0.00593 2.12115 A12 2.06474 -0.00005 0.00000 -0.00706 -0.00706 2.05768 A13 2.10294 0.00097 0.00000 0.00126 0.00126 2.10420 A14 2.06457 -0.00007 0.00000 -0.00703 -0.00703 2.05754 A15 2.11565 -0.00090 0.00000 0.00577 0.00578 2.12143 A16 2.11979 0.00018 0.00000 -0.00012 -0.00015 2.11964 A17 2.05200 0.00031 0.00000 -0.00657 -0.00655 2.04544 A18 2.11119 -0.00048 0.00000 0.00674 0.00675 2.11795 A19 2.17074 0.00024 0.00000 -0.00527 -0.00554 2.16521 A20 2.12174 -0.00021 0.00000 0.00228 0.00228 2.12402 A21 1.58312 -0.00007 0.00000 0.00103 0.00111 1.58423 A22 1.95412 -0.00018 0.00000 -0.00190 -0.00181 1.95231 A23 1.38512 0.00090 0.00000 0.02758 0.02773 1.41285 A24 2.00702 -0.00020 0.00000 -0.01309 -0.01319 1.99383 A25 2.15502 0.00009 0.00000 0.00178 0.00173 2.15675 A26 2.10892 0.00022 0.00000 0.00813 0.00806 2.11698 A27 1.63076 -0.00082 0.00000 -0.01746 -0.01739 1.61337 A28 1.95436 -0.00029 0.00000 -0.00437 -0.00440 1.94996 A29 1.47813 0.00069 0.00000 0.00024 0.00026 1.47840 A30 1.94569 0.00017 0.00000 0.00376 0.00377 1.94946 A31 1.28003 -0.00087 0.00000 -0.00350 -0.00373 1.27630 A32 2.07171 -0.00086 0.00000 -0.04569 -0.04584 2.02587 A33 1.81832 0.00067 0.00000 0.03810 0.03802 1.85635 A34 1.97683 -0.00007 0.00000 -0.01705 -0.01763 1.95919 A35 1.84997 0.00040 0.00000 0.02167 0.02161 1.87158 A36 2.23232 0.00028 0.00000 0.00540 0.00570 2.23802 D1 -0.02070 0.00011 0.00000 0.01239 0.01236 -0.00834 D2 -2.95693 -0.00053 0.00000 0.00415 0.00408 -2.95286 D3 2.94030 0.00054 0.00000 0.00695 0.00695 2.94725 D4 0.00407 -0.00011 0.00000 -0.00129 -0.00133 0.00274 D5 -0.02077 0.00021 0.00000 -0.00129 -0.00129 -0.02206 D6 -3.14088 0.00014 0.00000 -0.00388 -0.00388 3.13843 D7 -2.97916 -0.00023 0.00000 0.00379 0.00377 -2.97539 D8 0.18392 -0.00030 0.00000 0.00120 0.00118 0.18510 D9 0.59449 0.00033 0.00000 0.01792 0.01787 0.61236 D10 -2.85780 -0.00030 0.00000 -0.00263 -0.00270 -2.86050 D11 -0.75935 -0.00068 0.00000 -0.01716 -0.01730 -0.77665 D12 -2.73376 0.00060 0.00000 0.01240 0.01238 -2.72138 D13 0.09713 -0.00004 0.00000 -0.00815 -0.00818 0.08895 D14 2.19558 -0.00042 0.00000 -0.02268 -0.02278 2.17280 D15 0.04951 -0.00033 0.00000 -0.01651 -0.01652 0.03299 D16 -3.10859 -0.00037 0.00000 -0.01717 -0.01719 -3.12578 D17 2.98141 0.00032 0.00000 -0.00746 -0.00746 2.97395 D18 -0.17669 0.00029 0.00000 -0.00813 -0.00813 -0.18482 D19 -0.69138 0.00015 0.00000 0.00903 0.00906 -0.68232 D20 2.86015 0.00015 0.00000 -0.00677 -0.00677 2.85338 D21 0.80792 0.00044 0.00000 -0.00216 -0.00211 0.80581 D22 2.66281 -0.00033 0.00000 0.00028 0.00028 2.66309 D23 -0.06884 -0.00033 0.00000 -0.01553 -0.01555 -0.08439 D24 -2.12107 -0.00004 0.00000 -0.01091 -0.01089 -2.13196 D25 -0.03679 0.00025 0.00000 0.00925 0.00924 -0.02756 D26 3.11372 0.00011 0.00000 0.00658 0.00656 3.12028 D27 3.12184 0.00028 0.00000 0.01008 0.01008 3.13192 D28 -0.01083 0.00014 0.00000 0.00741 0.00740 -0.00343 D29 -0.00641 0.00002 0.00000 0.00252 0.00251 -0.00390 D30 -3.14080 -0.00007 0.00000 0.00180 0.00179 -3.13902 D31 3.12651 0.00015 0.00000 0.00517 0.00515 3.13167 D32 -0.00788 0.00006 0.00000 0.00445 0.00443 -0.00345 D33 0.03521 -0.00023 0.00000 -0.00627 -0.00630 0.02891 D34 -3.12860 -0.00015 0.00000 -0.00376 -0.00377 -3.13237 D35 -3.11380 -0.00013 0.00000 -0.00558 -0.00561 -3.11941 D36 0.00558 -0.00005 0.00000 -0.00307 -0.00308 0.00250 D37 0.86987 0.00006 0.00000 0.00566 0.00567 0.87554 D38 -1.01210 0.00045 0.00000 0.02061 0.02036 -0.99175 D39 2.66356 0.00015 0.00000 0.01848 0.01857 2.68213 D40 -1.31012 -0.00009 0.00000 0.01449 0.01443 -1.29568 D41 3.09110 0.00029 0.00000 0.02943 0.02912 3.12022 D42 0.48357 -0.00001 0.00000 0.02730 0.02734 0.51091 D43 3.06353 -0.00029 0.00000 0.00432 0.00439 3.06792 D44 1.18156 0.00009 0.00000 0.01926 0.01908 1.20064 D45 -1.42597 -0.00020 0.00000 0.01713 0.01729 -1.40867 D46 -0.87174 0.00036 0.00000 -0.00493 -0.00504 -0.87678 D47 1.12918 -0.00087 0.00000 -0.05395 -0.05383 1.07535 D48 -2.62379 -0.00005 0.00000 -0.03943 -0.03956 -2.66335 D49 1.28064 0.00052 0.00000 -0.00189 -0.00195 1.27869 D50 -3.00163 -0.00071 0.00000 -0.05091 -0.05074 -3.05237 D51 -0.47141 0.00010 0.00000 -0.03639 -0.03648 -0.50789 D52 -3.05562 0.00048 0.00000 -0.00630 -0.00638 -3.06200 D53 -1.05471 -0.00075 0.00000 -0.05532 -0.05517 -1.10987 D54 1.47551 0.00007 0.00000 -0.04079 -0.04090 1.43461 Item Value Threshold Converged? Maximum Force 0.016137 0.000450 NO RMS Force 0.002522 0.000300 NO Maximum Displacement 0.140153 0.001800 NO RMS Displacement 0.025933 0.001200 NO Predicted change in Energy=-1.055239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780462 -0.753639 -0.428182 2 6 0 0.756746 0.703996 -0.468961 3 6 0 1.923750 1.421069 0.025047 4 6 0 3.019468 0.763049 0.475065 5 6 0 3.047124 -0.683400 0.508784 6 6 0 1.976256 -1.402631 0.095180 7 6 0 -0.370605 -1.466884 -0.664493 8 6 0 -0.424053 1.358586 -0.741826 9 1 0 1.886198 2.510142 0.002650 10 1 0 3.901015 1.298096 0.826727 11 1 0 3.949440 -1.167303 0.881138 12 1 0 1.979975 -2.492082 0.123022 13 1 0 -1.138457 -1.165671 -1.370744 14 1 0 -1.147667 1.012382 -1.475437 15 1 0 -0.457292 -2.512706 -0.396225 16 1 0 -0.546165 2.413156 -0.524741 17 16 0 -1.624572 0.025004 0.752422 18 8 0 -1.156180 0.158597 2.090894 19 8 0 -2.973050 -0.019777 0.289462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458399 0.000000 3 C 2.498376 1.456069 0.000000 4 C 2.851201 2.452464 1.355029 0.000000 5 C 2.453691 2.850734 2.434084 1.447107 0.000000 6 C 1.457745 2.498667 2.825059 2.433674 1.354665 7 C 1.374596 2.453951 3.752307 4.214711 3.697472 8 C 2.451677 1.377399 2.470663 3.700448 4.216965 9 H 3.472829 2.181798 1.089950 2.135371 3.435496 10 H 3.939831 3.452273 2.137145 1.089526 2.180950 11 H 3.453674 3.939267 3.396466 2.180826 1.089488 12 H 2.182851 3.472988 3.914781 3.435165 2.135170 13 H 2.177256 2.810812 4.244593 4.941185 4.613491 14 H 2.816604 2.175979 3.442685 4.607780 4.940555 15 H 2.151133 3.438947 4.617513 4.855675 4.055408 16 H 3.434801 2.149864 2.717901 4.054158 4.854746 17 S 2.790035 2.761065 3.881837 4.710492 4.731378 18 O 3.305828 3.241851 3.917592 4.517997 4.569441 19 O 3.891325 3.874329 5.111223 6.046282 6.060609 6 7 8 9 10 6 C 0.000000 7 C 2.467588 0.000000 8 C 3.753182 2.827033 0.000000 9 H 3.914903 4.621145 2.686557 0.000000 10 H 3.396142 5.302414 4.601111 2.491515 0.000000 11 H 2.136952 4.597990 5.304862 4.307240 2.466475 12 H 1.089813 2.682617 4.621141 5.004551 4.307093 13 H 3.450583 1.085872 2.697737 4.954428 6.024559 14 H 4.249473 2.721804 1.087042 3.692204 5.556148 15 H 2.719541 1.083156 3.886830 5.556983 5.917150 16 H 4.615965 3.886524 1.083585 2.490771 4.779878 17 S 3.928876 2.409525 2.335050 4.366185 5.670837 18 O 4.028953 3.294157 3.162322 4.375682 5.335897 19 O 5.142534 3.126798 3.075845 5.485895 7.019844 11 12 13 14 15 11 H 0.000000 12 H 2.491701 0.000000 13 H 5.563962 3.703420 0.000000 14 H 6.023701 4.961702 2.180588 0.000000 15 H 4.781324 2.492050 1.796713 3.750675 0.000000 16 H 5.916642 5.555388 3.724854 1.796607 4.928340 17 S 5.701559 4.441241 2.482307 2.483084 3.020249 18 O 5.411920 4.553469 3.706337 3.667115 3.716190 19 O 7.041858 5.538271 2.726736 2.740847 3.607478 16 17 18 19 16 H 0.000000 17 S 2.915026 0.000000 18 O 3.506665 1.424340 0.000000 19 O 3.531552 1.426439 2.564759 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676555 0.786588 -0.599821 2 6 0 -0.649210 -0.668154 -0.699355 3 6 0 -1.773775 -1.412486 -0.150300 4 6 0 -2.836741 -0.780562 0.403667 5 6 0 -2.868480 0.663246 0.496013 6 6 0 -1.833939 1.405902 0.034162 7 6 0 0.450931 1.516982 -0.891052 8 6 0 0.511517 -1.302889 -1.082826 9 1 0 -1.732976 -2.499562 -0.218066 10 1 0 -3.687829 -1.335371 0.797245 11 1 0 -3.743432 1.125636 0.951687 12 1 0 -1.840600 2.493397 0.104909 13 1 0 1.166584 1.249092 -1.662539 14 1 0 1.178094 -0.923134 -1.852970 15 1 0 0.552173 2.552227 -0.588986 16 1 0 0.653963 -2.364150 -0.916725 17 16 0 1.811733 -0.019392 0.371319 18 8 0 1.442850 -0.208268 1.734035 19 8 0 3.122625 0.053314 -0.186359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9989693 0.6997603 0.6533600 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 337.5454995614 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.023534 0.002639 0.003261 Ang= 2.74 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) = 0.414871506257E-02 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 -0.002174372 -0.002553899 0.000465163 2 6 -0.002173414 0.001457228 0.000931630 3 6 0.000346319 0.000443421 -0.000272690 4 6 0.000171230 0.000496651 0.000039836 5 6 0.000138016 -0.000474712 0.000158411 6 6 0.000313327 -0.000317185 -0.000462358 7 6 0.000966264 0.002288378 0.000226897 8 6 0.001316551 -0.000645843 -0.001047382 9 1 -0.000143641 0.000048897 -0.000067178 10 1 0.000118151 -0.000108363 0.000030382 11 1 0.000101137 0.000112133 0.000071797 12 1 -0.000156979 -0.000063176 -0.000056364 13 1 0.000217262 -0.000458220 -0.000056895 14 1 -0.000243266 -0.000162119 0.000462787 15 1 0.000420141 0.000174636 0.000122646 16 1 0.000333841 0.000302283 -0.000016818 17 16 -0.000282543 0.000120467 -0.000080402 18 8 0.000366825 -0.000607524 -0.000353309 19 8 0.000365151 -0.000053052 -0.000096154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553899 RMS 0.000748981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002371718 RMS 0.000362366 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03942 0.00378 0.00567 0.01115 0.01194 Eigenvalues --- 0.01278 0.01460 0.01869 0.01954 0.02316 Eigenvalues --- 0.02622 0.02762 0.02792 0.02972 0.03472 Eigenvalues --- 0.03577 0.03698 0.03889 0.04945 0.05649 Eigenvalues --- 0.05810 0.05945 0.06050 0.07196 0.10233 Eigenvalues --- 0.10698 0.10914 0.11282 0.11455 0.11987 Eigenvalues --- 0.15027 0.15460 0.15994 0.25576 0.25649 Eigenvalues --- 0.26150 0.26334 0.26932 0.27023 0.27720 Eigenvalues --- 0.28134 0.32509 0.36623 0.39281 0.48300 Eigenvalues --- 0.49286 0.51463 0.52174 0.53428 0.53787 Eigenvalues --- 0.71385 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.67883 -0.42611 0.27325 0.26713 -0.16680 D19 A23 A31 D24 D21 1 -0.16601 0.16501 0.15205 -0.10188 -0.10109 RFO step: Lambda0=1.567052916D-06 Lambda=-3.13233551D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03097227 RMS(Int)= 0.00075737 Iteration 2 RMS(Cart)= 0.00076170 RMS(Int)= 0.00015697 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00015697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75597 0.00111 0.00000 0.00580 0.00584 2.76181 R2 2.75474 0.00026 0.00000 -0.00081 -0.00083 2.75391 R3 2.59761 -0.00237 0.00000 -0.01078 -0.01081 2.58680 R4 2.75157 0.00043 0.00000 0.00177 0.00177 2.75335 R5 2.60291 -0.00148 0.00000 -0.00918 -0.00908 2.59382 R6 2.56063 0.00038 0.00000 0.00071 0.00073 2.56136 R7 2.05971 0.00006 0.00000 0.00017 0.00017 2.05988 R8 2.73464 0.00064 0.00000 0.00227 0.00229 2.73692 R9 2.05891 0.00005 0.00000 0.00011 0.00011 2.05901 R10 2.55995 0.00040 0.00000 0.00109 0.00109 2.56103 R11 2.05883 0.00006 0.00000 0.00015 0.00015 2.05899 R12 2.05945 0.00006 0.00000 0.00033 0.00033 2.05978 R13 2.05200 -0.00024 0.00000 -0.00052 -0.00052 2.05148 R14 2.04687 -0.00017 0.00000 0.00200 0.00200 2.04887 R15 4.55334 -0.00078 0.00000 -0.04581 -0.04575 4.50759 R16 2.05421 -0.00010 0.00000 -0.00222 -0.00222 2.05199 R17 2.04768 0.00025 0.00000 -0.00072 -0.00072 2.04696 R18 4.41261 0.00000 0.00000 0.06942 0.06929 4.48189 R19 2.69161 -0.00027 0.00000 -0.00105 -0.00105 2.69056 R20 2.69558 -0.00031 0.00000 -0.00342 -0.00342 2.69216 A1 2.05822 -0.00001 0.00000 0.00064 0.00070 2.05891 A2 2.09460 -0.00002 0.00000 -0.00881 -0.00894 2.08566 A3 2.11487 0.00008 0.00000 0.00845 0.00854 2.12341 A4 2.05974 -0.00003 0.00000 -0.00081 -0.00093 2.05881 A5 2.08802 0.00021 0.00000 0.00290 0.00280 2.09082 A6 2.11794 -0.00013 0.00000 0.00163 0.00166 2.11960 A7 2.11955 -0.00006 0.00000 -0.00013 -0.00015 2.11940 A8 2.04597 -0.00013 0.00000 -0.00297 -0.00296 2.04301 A9 2.11754 0.00019 0.00000 0.00309 0.00310 2.12063 A10 2.10434 0.00006 0.00000 0.00055 0.00055 2.10489 A11 2.12115 0.00013 0.00000 0.00269 0.00269 2.12384 A12 2.05768 -0.00019 0.00000 -0.00322 -0.00322 2.05446 A13 2.10420 0.00008 0.00000 0.00060 0.00058 2.10478 A14 2.05754 -0.00020 0.00000 -0.00309 -0.00309 2.05445 A15 2.12143 0.00012 0.00000 0.00251 0.00252 2.12395 A16 2.11964 -0.00003 0.00000 -0.00030 -0.00036 2.11928 A17 2.04544 -0.00015 0.00000 -0.00264 -0.00262 2.04283 A18 2.11795 0.00019 0.00000 0.00300 0.00303 2.12097 A19 2.16521 0.00026 0.00000 0.00802 0.00765 2.17286 A20 2.12402 -0.00032 0.00000 -0.00803 -0.00799 2.11602 A21 1.58423 -0.00003 0.00000 0.00463 0.00441 1.58864 A22 1.95231 -0.00001 0.00000 -0.00429 -0.00408 1.94823 A23 1.41285 0.00030 0.00000 0.03257 0.03271 1.44556 A24 1.99383 0.00006 0.00000 -0.02010 -0.02026 1.97357 A25 2.15675 0.00018 0.00000 -0.00167 -0.00253 2.15423 A26 2.11698 -0.00016 0.00000 0.00595 0.00597 2.12295 A27 1.61337 -0.00046 0.00000 -0.02338 -0.02333 1.59004 A28 1.94996 0.00008 0.00000 0.00823 0.00837 1.95833 A29 1.47840 -0.00016 0.00000 -0.03241 -0.03249 1.44591 A30 1.94946 0.00045 0.00000 0.02210 0.02214 1.97160 A31 1.27630 0.00003 0.00000 -0.00820 -0.00850 1.26781 A32 2.02587 -0.00054 0.00000 -0.05752 -0.05741 1.96846 A33 1.85635 0.00008 0.00000 0.03979 0.03985 1.89619 A34 1.95919 0.00006 0.00000 -0.00092 -0.00158 1.95761 A35 1.87158 -0.00007 0.00000 0.00720 0.00732 1.87890 A36 2.23802 0.00031 0.00000 0.01195 0.01203 2.25006 D1 -0.00834 0.00004 0.00000 0.01550 0.01543 0.00709 D2 -2.95286 -0.00023 0.00000 -0.00539 -0.00552 -2.95837 D3 2.94725 0.00030 0.00000 0.01816 0.01810 2.96535 D4 0.00274 0.00003 0.00000 -0.00273 -0.00285 -0.00011 D5 -0.02206 0.00009 0.00000 -0.00090 -0.00085 -0.02291 D6 3.13843 0.00006 0.00000 -0.00452 -0.00449 3.13394 D7 -2.97539 -0.00016 0.00000 -0.00165 -0.00160 -2.97699 D8 0.18510 -0.00020 0.00000 -0.00527 -0.00525 0.17986 D9 0.61236 0.00007 0.00000 0.01547 0.01544 0.62780 D10 -2.86050 -0.00017 0.00000 -0.00198 -0.00206 -2.86255 D11 -0.77665 -0.00024 0.00000 -0.02630 -0.02657 -0.80322 D12 -2.72138 0.00033 0.00000 0.01729 0.01727 -2.70411 D13 0.08895 0.00009 0.00000 -0.00015 -0.00023 0.08872 D14 2.17280 0.00002 0.00000 -0.02447 -0.02475 2.14805 D15 0.03299 -0.00013 0.00000 -0.01983 -0.01978 0.01321 D16 -3.12578 -0.00011 0.00000 -0.02051 -0.02049 3.13692 D17 2.97395 0.00019 0.00000 0.00159 0.00166 2.97561 D18 -0.18482 0.00021 0.00000 0.00091 0.00095 -0.18387 D19 -0.68232 0.00052 0.00000 0.05792 0.05788 -0.62444 D20 2.85338 0.00019 0.00000 0.01626 0.01628 2.86966 D21 0.80581 0.00002 0.00000 0.00354 0.00353 0.80935 D22 2.66309 0.00023 0.00000 0.03658 0.03647 2.69957 D23 -0.08439 -0.00011 0.00000 -0.00507 -0.00512 -0.08951 D24 -2.13196 -0.00027 0.00000 -0.01779 -0.01787 -2.14983 D25 -0.02756 0.00009 0.00000 0.00903 0.00904 -0.01851 D26 3.12028 0.00004 0.00000 0.00401 0.00400 3.12428 D27 3.13192 0.00008 0.00000 0.00980 0.00985 -3.14142 D28 -0.00343 0.00003 0.00000 0.00478 0.00480 0.00137 D29 -0.00390 0.00004 0.00000 0.00644 0.00642 0.00251 D30 -3.13902 -0.00004 0.00000 0.00298 0.00298 -3.13604 D31 3.13167 0.00009 0.00000 0.01129 0.01129 -3.14023 D32 -0.00345 0.00001 0.00000 0.00784 0.00785 0.00440 D33 0.02891 -0.00013 0.00000 -0.01034 -0.01035 0.01856 D34 -3.13237 -0.00010 0.00000 -0.00663 -0.00661 -3.13898 D35 -3.11941 -0.00006 0.00000 -0.00678 -0.00679 -3.12620 D36 0.00250 -0.00002 0.00000 -0.00307 -0.00305 -0.00055 D37 0.87554 0.00026 0.00000 0.01831 0.01843 0.89396 D38 -0.99175 0.00010 0.00000 0.01314 0.01296 -0.97879 D39 2.68213 0.00018 0.00000 0.01453 0.01455 2.69668 D40 -1.29568 0.00002 0.00000 0.01403 0.01397 -1.28171 D41 3.12022 -0.00015 0.00000 0.00886 0.00851 3.12873 D42 0.51091 -0.00007 0.00000 0.01025 0.01009 0.52101 D43 3.06792 -0.00010 0.00000 0.00490 0.00507 3.07298 D44 1.20064 -0.00027 0.00000 -0.00027 -0.00040 1.20024 D45 -1.40867 -0.00018 0.00000 0.00112 0.00119 -1.40748 D46 -0.87678 0.00005 0.00000 -0.01350 -0.01374 -0.89052 D47 1.07535 -0.00053 0.00000 -0.07882 -0.07906 0.99629 D48 -2.66335 -0.00005 0.00000 -0.05246 -0.05272 -2.71607 D49 1.27869 0.00027 0.00000 -0.01291 -0.01257 1.26612 D50 -3.05237 -0.00031 0.00000 -0.07822 -0.07789 -3.13026 D51 -0.50789 0.00017 0.00000 -0.05187 -0.05155 -0.55943 D52 -3.06200 0.00032 0.00000 -0.01548 -0.01551 -3.07751 D53 -1.10987 -0.00027 0.00000 -0.08079 -0.08083 -1.19070 D54 1.43461 0.00022 0.00000 -0.05444 -0.05449 1.38012 Item Value Threshold Converged? Maximum Force 0.002372 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.181804 0.001800 NO RMS Displacement 0.031054 0.001200 NO Predicted change in Energy=-1.649035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773952 -0.747987 -0.427078 2 6 0 0.752872 0.712683 -0.471248 3 6 0 1.925586 1.427834 0.014729 4 6 0 3.013502 0.767237 0.480774 5 6 0 3.032017 -0.680117 0.530245 6 6 0 1.962928 -1.398434 0.108646 7 6 0 -0.376512 -1.446567 -0.676544 8 6 0 -0.416861 1.369441 -0.761765 9 1 0 1.895839 2.516584 -0.029159 10 1 0 3.898814 1.297535 0.830341 11 1 0 3.928654 -1.162387 0.918345 12 1 0 1.959622 -2.487924 0.141383 13 1 0 -1.130254 -1.151647 -1.400020 14 1 0 -1.152868 0.996494 -1.467675 15 1 0 -0.468534 -2.492860 -0.407614 16 1 0 -0.538590 2.427487 -0.564154 17 16 0 -1.616730 0.000151 0.758234 18 8 0 -1.080466 0.062391 2.075696 19 8 0 -2.980575 -0.009927 0.346649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461490 0.000000 3 C 2.501130 1.457008 0.000000 4 C 2.852311 2.453521 1.355414 0.000000 5 C 2.453555 2.852610 2.435858 1.448318 0.000000 6 C 1.457307 2.501465 2.828074 2.435634 1.355240 7 C 1.368874 2.445407 3.746958 4.210998 3.696195 8 C 2.452255 1.372592 2.468484 3.697829 4.214824 9 H 3.474822 2.180796 1.090040 2.137619 3.438420 10 H 3.940815 3.454437 2.139119 1.089583 2.180023 11 H 3.454567 3.941122 3.396769 2.180004 1.089570 12 H 2.180904 3.474974 3.917953 3.438302 2.137618 13 H 2.176134 2.807937 4.241862 4.938645 4.612241 14 H 2.799767 2.169162 3.443902 4.605176 4.931123 15 H 2.142133 3.430945 4.613244 4.852014 4.052095 16 H 3.438778 2.148734 2.721503 4.057790 4.858410 17 S 2.771288 2.763031 3.890898 4.701537 4.703786 18 O 3.218611 3.204829 3.892091 4.449849 4.455587 19 O 3.903827 3.889698 5.123256 6.045737 6.052614 6 7 8 9 10 6 C 0.000000 7 C 2.468161 0.000000 8 C 3.752619 2.817587 0.000000 9 H 3.918017 4.614027 2.683510 0.000000 10 H 3.396578 5.298982 4.600546 2.497345 0.000000 11 H 2.139020 4.599878 5.302492 4.308703 2.461676 12 H 1.089987 2.685321 4.619807 5.007819 4.308692 13 H 3.450327 1.085598 2.696699 4.948981 6.022004 14 H 4.234224 2.682753 1.085866 3.697920 5.557967 15 H 2.715935 1.084214 3.878848 5.552298 5.913828 16 H 4.620381 3.879071 1.083203 2.494113 4.786644 17 S 3.897686 2.385314 2.371716 4.392102 5.666536 18 O 3.907114 3.216727 3.193734 4.394527 5.279178 19 O 5.140313 3.145156 3.115103 5.504898 7.019217 11 12 13 14 15 11 H 0.000000 12 H 2.497560 0.000000 13 H 5.564843 3.702552 0.000000 14 H 6.014626 4.941440 2.149325 0.000000 15 H 4.781589 2.489451 1.794880 3.710476 0.000000 16 H 5.919566 5.558787 3.722759 1.800397 4.923335 17 S 5.668193 4.400150 2.494264 2.482446 2.982056 18 O 5.284962 4.414500 3.681978 3.665142 3.615328 19 O 7.027976 5.530655 2.788918 2.764990 3.611678 16 17 18 19 16 H 0.000000 17 S 2.966994 0.000000 18 O 3.585543 1.423784 0.000000 19 O 3.568451 1.424632 2.570068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657891 0.740281 -0.652778 2 6 0 -0.647539 -0.721136 -0.663118 3 6 0 -1.785913 -1.416527 -0.077109 4 6 0 -2.834083 -0.737642 0.449769 5 6 0 -2.841565 0.710570 0.465532 6 6 0 -1.801898 1.411361 -0.048921 7 6 0 0.475218 1.424859 -1.000959 8 6 0 0.494882 -1.392588 -1.020938 9 1 0 -1.764987 -2.506189 -0.096756 10 1 0 -3.694667 -1.253436 0.874672 11 1 0 -3.705476 1.208026 0.905257 12 1 0 -1.790655 2.501273 -0.042784 13 1 0 1.173445 1.107734 -1.769356 14 1 0 1.180110 -1.041511 -1.786649 15 1 0 0.591715 2.476571 -0.764634 16 1 0 0.625078 -2.446467 -0.807124 17 16 0 1.807988 0.004058 0.375547 18 8 0 1.367566 -0.023293 1.729224 19 8 0 3.138728 -0.004957 -0.133005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9987756 0.7044534 0.6588268 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 337.9292765388 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999346 0.035879 0.002837 0.003361 Ang= 4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406751512617E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 0.001366221 0.001972591 0.000562298 2 6 0.000406980 0.001291590 -0.000247720 3 6 0.001470738 -0.000049164 0.000650546 4 6 -0.000812442 0.000821558 -0.000556451 5 6 -0.000791696 -0.000807185 -0.000326556 6 6 0.001252170 0.000041384 0.000572869 7 6 -0.001909997 -0.004173579 -0.001384030 8 6 0.000971719 -0.000015138 -0.001424631 9 1 0.000085843 -0.000066300 0.000250411 10 1 -0.000122258 0.000094200 -0.000012772 11 1 -0.000091013 -0.000102795 -0.000076540 12 1 0.000150067 0.000069926 0.000097861 13 1 -0.000167964 0.000389016 0.000392876 14 1 -0.000822906 0.000727156 0.000023762 15 1 -0.000012465 -0.000216545 -0.000147116 16 1 0.000157492 0.000049101 -0.000074485 17 16 -0.000652781 0.000464277 0.001655770 18 8 -0.000402482 -0.000208255 0.000389781 19 8 -0.000075226 -0.000281839 -0.000345874 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173579 RMS 0.000909876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003426630 RMS 0.000500011 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04249 0.00488 0.00598 0.00942 0.01144 Eigenvalues --- 0.01243 0.01453 0.01730 0.01911 0.02316 Eigenvalues --- 0.02655 0.02761 0.02842 0.02977 0.03472 Eigenvalues --- 0.03542 0.03654 0.03831 0.04818 0.05480 Eigenvalues --- 0.05827 0.05943 0.06029 0.07236 0.10128 Eigenvalues --- 0.10676 0.10914 0.11268 0.11450 0.11964 Eigenvalues --- 0.15036 0.15469 0.16043 0.25576 0.25648 Eigenvalues --- 0.26144 0.26336 0.26887 0.27027 0.27720 Eigenvalues --- 0.28134 0.32569 0.36561 0.39004 0.48093 Eigenvalues --- 0.49287 0.51456 0.52183 0.53439 0.53789 Eigenvalues --- 0.71412 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D19 1 -0.63631 -0.49080 0.25238 0.24671 -0.19369 D22 A31 A23 D53 D21 1 -0.17769 0.14990 0.14235 0.09541 -0.09261 RFO step: Lambda0=5.892125555D-05 Lambda=-1.99053792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01491927 RMS(Int)= 0.00012476 Iteration 2 RMS(Cart)= 0.00013896 RMS(Int)= 0.00002996 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76181 0.00116 0.00000 -0.00058 -0.00061 2.76121 R2 2.75391 0.00065 0.00000 0.00089 0.00089 2.75480 R3 2.58680 0.00343 0.00000 0.01242 0.01243 2.59923 R4 2.75335 0.00075 0.00000 0.00075 0.00074 2.75409 R5 2.59382 0.00045 0.00000 0.00084 0.00081 2.59463 R6 2.56136 -0.00115 0.00000 -0.00165 -0.00165 2.55971 R7 2.05988 -0.00008 0.00000 -0.00025 -0.00025 2.05962 R8 2.73692 0.00051 0.00000 0.00029 0.00029 2.73722 R9 2.05901 -0.00006 0.00000 -0.00003 -0.00003 2.05898 R10 2.56103 -0.00103 0.00000 -0.00137 -0.00136 2.55967 R11 2.05899 -0.00006 0.00000 -0.00004 -0.00004 2.05895 R12 2.05978 -0.00007 0.00000 -0.00013 -0.00013 2.05965 R13 2.05148 -0.00004 0.00000 -0.00011 -0.00011 2.05138 R14 2.04887 0.00017 0.00000 0.00000 0.00000 2.04887 R15 4.50759 0.00128 0.00000 -0.02642 -0.02644 4.48115 R16 2.05199 0.00029 0.00000 -0.00018 -0.00018 2.05181 R17 2.04696 0.00002 0.00000 0.00043 0.00043 2.04739 R18 4.48189 0.00175 0.00000 0.00506 0.00509 4.48699 R19 2.69056 0.00020 0.00000 0.00015 0.00015 2.69071 R20 2.69216 0.00017 0.00000 0.00120 0.00120 2.69336 A1 2.05891 -0.00029 0.00000 -0.00083 -0.00084 2.05807 A2 2.08566 0.00039 0.00000 0.00901 0.00897 2.09463 A3 2.12341 -0.00009 0.00000 -0.00705 -0.00703 2.11638 A4 2.05881 -0.00019 0.00000 0.00064 0.00066 2.05947 A5 2.09082 -0.00018 0.00000 -0.00069 -0.00077 2.09005 A6 2.11960 0.00035 0.00000 0.00060 0.00066 2.12025 A7 2.11940 -0.00006 0.00000 -0.00040 -0.00041 2.11898 A8 2.04301 0.00021 0.00000 0.00032 0.00033 2.04334 A9 2.12063 -0.00015 0.00000 0.00009 0.00010 2.12073 A10 2.10489 0.00027 0.00000 0.00006 0.00006 2.10495 A11 2.12384 -0.00028 0.00000 -0.00027 -0.00027 2.12357 A12 2.05446 0.00001 0.00000 0.00020 0.00021 2.05467 A13 2.10478 0.00030 0.00000 0.00035 0.00036 2.10514 A14 2.05445 0.00000 0.00000 0.00012 0.00012 2.05457 A15 2.12395 -0.00030 0.00000 -0.00048 -0.00048 2.12348 A16 2.11928 -0.00003 0.00000 0.00011 0.00011 2.11939 A17 2.04283 0.00020 0.00000 0.00084 0.00085 2.04367 A18 2.12097 -0.00017 0.00000 -0.00095 -0.00095 2.12002 A19 2.17286 -0.00049 0.00000 -0.00734 -0.00734 2.16552 A20 2.11602 0.00056 0.00000 -0.00097 -0.00101 2.11501 A21 1.58864 -0.00069 0.00000 0.00124 0.00120 1.58983 A22 1.94823 0.00003 0.00000 0.00468 0.00465 1.95289 A23 1.44556 -0.00010 0.00000 -0.00190 -0.00189 1.44367 A24 1.97357 0.00038 0.00000 0.01042 0.01045 1.98402 A25 2.15423 0.00064 0.00000 0.01130 0.01127 2.16550 A26 2.12295 -0.00033 0.00000 -0.00572 -0.00569 2.11726 A27 1.59004 0.00009 0.00000 0.00033 0.00033 1.59037 A28 1.95833 -0.00030 0.00000 -0.00559 -0.00559 1.95274 A29 1.44591 -0.00011 0.00000 -0.00047 -0.00045 1.44546 A30 1.97160 0.00017 0.00000 0.00338 0.00336 1.97496 A31 1.26781 0.00049 0.00000 0.01033 0.01029 1.27810 A32 1.96846 0.00015 0.00000 0.01098 0.01084 1.97930 A33 1.89619 -0.00045 0.00000 -0.01381 -0.01378 1.88242 A34 1.95761 0.00007 0.00000 0.01193 0.01185 1.96946 A35 1.87890 -0.00004 0.00000 -0.01099 -0.01097 1.86792 A36 2.25006 0.00001 0.00000 -0.00262 -0.00257 2.24748 D1 0.00709 -0.00013 0.00000 -0.00558 -0.00557 0.00152 D2 -2.95837 -0.00011 0.00000 -0.00909 -0.00909 -2.96746 D3 2.96535 -0.00004 0.00000 0.00031 0.00036 2.96571 D4 -0.00011 -0.00002 0.00000 -0.00319 -0.00316 -0.00327 D5 -0.02291 0.00004 0.00000 0.00131 0.00130 -0.02161 D6 3.13394 0.00006 0.00000 0.00097 0.00096 3.13489 D7 -2.97699 -0.00011 0.00000 -0.00651 -0.00649 -2.98348 D8 0.17986 -0.00009 0.00000 -0.00685 -0.00683 0.17303 D9 0.62780 -0.00046 0.00000 0.00705 0.00705 0.63485 D10 -2.86255 -0.00008 0.00000 -0.00531 -0.00529 -2.86784 D11 -0.80322 0.00010 0.00000 0.00792 0.00795 -0.79527 D12 -2.70411 -0.00039 0.00000 0.01393 0.01392 -2.69019 D13 0.08872 -0.00001 0.00000 0.00157 0.00159 0.09031 D14 2.14805 0.00017 0.00000 0.01480 0.01483 2.16288 D15 0.01321 0.00015 0.00000 0.00689 0.00689 0.02010 D16 3.13692 0.00015 0.00000 0.00744 0.00744 -3.13883 D17 2.97561 0.00007 0.00000 0.01032 0.01032 2.98593 D18 -0.18387 0.00008 0.00000 0.01087 0.01087 -0.17300 D19 -0.62444 -0.00005 0.00000 -0.01021 -0.01020 -0.63465 D20 2.86966 -0.00001 0.00000 -0.00901 -0.00899 2.86067 D21 0.80935 -0.00017 0.00000 -0.01138 -0.01134 0.79800 D22 2.69957 0.00003 0.00000 -0.01384 -0.01383 2.68573 D23 -0.08951 0.00006 0.00000 -0.01264 -0.01262 -0.10214 D24 -2.14983 -0.00009 0.00000 -0.01501 -0.01498 -2.16481 D25 -0.01851 -0.00007 0.00000 -0.00370 -0.00371 -0.02222 D26 3.12428 -0.00002 0.00000 -0.00260 -0.00260 3.12168 D27 -3.14142 -0.00009 0.00000 -0.00428 -0.00429 3.13748 D28 0.00137 -0.00003 0.00000 -0.00318 -0.00318 -0.00181 D29 0.00251 -0.00003 0.00000 -0.00087 -0.00087 0.00164 D30 -3.13604 0.00000 0.00000 -0.00042 -0.00042 -3.13645 D31 -3.14023 -0.00008 0.00000 -0.00193 -0.00194 3.14102 D32 0.00440 -0.00005 0.00000 -0.00148 -0.00148 0.00292 D33 0.01856 0.00005 0.00000 0.00203 0.00204 0.02059 D34 -3.13898 0.00003 0.00000 0.00241 0.00241 -3.13656 D35 -3.12620 0.00002 0.00000 0.00156 0.00157 -3.12463 D36 -0.00055 0.00000 0.00000 0.00194 0.00194 0.00139 D37 0.89396 -0.00047 0.00000 -0.01335 -0.01328 0.88068 D38 -0.97879 -0.00068 0.00000 -0.02788 -0.02793 -1.00672 D39 2.69668 -0.00028 0.00000 -0.01909 -0.01909 2.67758 D40 -1.28171 -0.00008 0.00000 -0.00589 -0.00582 -1.28753 D41 3.12873 -0.00029 0.00000 -0.02042 -0.02047 3.10826 D42 0.52101 0.00011 0.00000 -0.01163 -0.01164 0.50937 D43 3.07298 -0.00008 0.00000 -0.01046 -0.01039 3.06259 D44 1.20024 -0.00030 0.00000 -0.02500 -0.02504 1.17519 D45 -1.40748 0.00011 0.00000 -0.01621 -0.01621 -1.42369 D46 -0.89052 -0.00045 0.00000 0.00607 0.00608 -0.88444 D47 0.99629 -0.00013 0.00000 0.01915 0.01923 1.01552 D48 -2.71607 -0.00009 0.00000 0.01575 0.01577 -2.70030 D49 1.26612 0.00019 0.00000 0.01746 0.01745 1.28356 D50 -3.13026 0.00051 0.00000 0.03054 0.03059 -3.09966 D51 -0.55943 0.00055 0.00000 0.02714 0.02713 -0.53230 D52 -3.07751 -0.00017 0.00000 0.01129 0.01128 -3.06623 D53 -1.19070 0.00014 0.00000 0.02437 0.02442 -1.16628 D54 1.38012 0.00018 0.00000 0.02097 0.02096 1.40108 Item Value Threshold Converged? Maximum Force 0.003427 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.078474 0.001800 NO RMS Displacement 0.014915 0.001200 NO Predicted change in Energy=-7.079760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770876 -0.743766 -0.416448 2 6 0 0.754323 0.716532 -0.464068 3 6 0 1.931063 1.430100 0.015641 4 6 0 3.021123 0.767753 0.471549 5 6 0 3.037310 -0.679792 0.520816 6 6 0 1.963520 -1.396039 0.110106 7 6 0 -0.382122 -1.453189 -0.659718 8 6 0 -0.414314 1.375511 -0.755988 9 1 0 1.901492 2.518874 -0.024260 10 1 0 3.910066 1.296554 0.814049 11 1 0 3.936558 -1.163913 0.900417 12 1 0 1.958896 -2.485376 0.145463 13 1 0 -1.132805 -1.162597 -1.388028 14 1 0 -1.154068 1.016892 -1.465254 15 1 0 -0.464609 -2.500031 -0.389835 16 1 0 -0.530650 2.433027 -0.551169 17 16 0 -1.623896 -0.005776 0.749599 18 8 0 -1.121993 0.055433 2.080661 19 8 0 -2.978376 -0.020213 0.306251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461168 0.000000 3 C 2.501686 1.457401 0.000000 4 C 2.852515 2.452832 1.354543 0.000000 5 C 2.453422 2.851622 2.435288 1.448473 0.000000 6 C 1.457778 2.500958 2.827904 2.435398 1.354518 7 C 1.375451 2.457127 3.757697 4.218344 3.699233 8 C 2.451795 1.373019 2.469652 3.698437 4.215234 9 H 3.475188 2.181253 1.089906 2.136779 3.437827 10 H 3.941008 3.453799 2.138164 1.089567 2.180282 11 H 3.454301 3.940116 3.396136 2.180203 1.089549 12 H 2.181821 3.474873 3.917727 3.437661 2.136353 13 H 2.177931 2.818879 4.252017 4.943621 4.611577 14 H 2.811641 2.175901 3.447002 4.609284 4.938710 15 H 2.147463 3.440579 4.620561 4.854969 4.050431 16 H 3.435715 2.145949 2.717935 4.053910 4.854805 17 S 2.763914 2.765979 3.903609 4.717187 4.715239 18 O 3.233763 3.230055 3.933848 4.501338 4.502607 19 O 3.886221 3.881910 5.127421 6.053280 6.055539 6 7 8 9 10 6 C 0.000000 7 C 2.469399 0.000000 8 C 3.753092 2.830521 0.000000 9 H 3.917710 4.625580 2.684336 0.000000 10 H 3.396268 5.306219 4.601251 2.496237 0.000000 11 H 2.138072 4.600946 5.303059 4.308067 2.462125 12 H 1.089920 2.682181 4.620735 5.007457 4.307791 13 H 3.447625 1.085542 2.712508 4.961860 6.027198 14 H 4.245392 2.710367 1.085773 3.697142 5.560476 15 H 2.713770 1.084214 3.893126 5.560710 5.916179 16 H 4.617350 3.890568 1.083432 2.490045 4.782819 17 S 3.900171 2.371324 2.374412 4.404666 5.685504 18 O 3.938305 3.214502 3.207801 4.431783 5.335382 19 O 5.133586 3.118822 3.106576 5.510836 7.031527 11 12 13 14 15 11 H 0.000000 12 H 2.495469 0.000000 13 H 5.561961 3.695937 0.000000 14 H 6.022191 4.954881 2.180961 0.000000 15 H 4.777052 2.481962 1.797666 3.741742 0.000000 16 H 5.916167 5.556423 3.740513 1.797119 4.936138 17 S 5.681784 4.398840 2.479688 2.484384 2.977173 18 O 5.335608 4.437632 3.676345 3.674091 3.614679 19 O 7.034017 5.520827 2.753499 2.746255 3.599036 16 17 18 19 16 H 0.000000 17 S 2.972364 0.000000 18 O 3.595715 1.423861 0.000000 19 O 3.570002 1.425265 2.569126 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654337 0.731874 -0.645504 2 6 0 -0.653317 -0.729293 -0.647758 3 6 0 -1.799010 -1.415173 -0.063829 4 6 0 -2.848512 -0.727532 0.446547 5 6 0 -2.849156 0.720935 0.450822 6 6 0 -1.801242 1.412723 -0.057139 7 6 0 0.484385 1.421214 -0.991897 8 6 0 0.486202 -1.409294 -1.000285 9 1 0 -1.781376 -2.504912 -0.071108 10 1 0 -3.715325 -1.236040 0.867512 11 1 0 -3.715214 1.226065 0.877325 12 1 0 -1.785086 2.502523 -0.056820 13 1 0 1.179166 1.100227 -1.761734 14 1 0 1.176819 -1.080713 -1.770990 15 1 0 0.594462 2.475018 -0.761895 16 1 0 0.607972 -2.461094 -0.770690 17 16 0 1.810794 0.005346 0.371605 18 8 0 1.403927 -0.009150 1.736020 19 8 0 3.130548 -0.008267 -0.166396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0026008 0.7021124 0.6554189 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 337.7314054256 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003956 -0.001214 0.001108 Ang= 0.49 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) = 0.401953888962E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 -0.001154113 -0.001084121 -0.000374555 2 6 -0.000108946 -0.000927420 -0.000464361 3 6 -0.000104172 0.000083397 0.000199651 4 6 0.000138839 -0.000100498 -0.000061804 5 6 0.000165853 0.000124991 -0.000000004 6 6 -0.000303467 -0.000018348 0.000166057 7 6 0.002291960 0.001066639 -0.000253924 8 6 -0.000011534 0.000083082 -0.000270324 9 1 0.000053209 0.000009014 0.000110196 10 1 -0.000049432 0.000057644 0.000019596 11 1 -0.000017412 -0.000058247 -0.000045428 12 1 0.000059390 0.000004942 0.000024561 13 1 -0.000155748 -0.000048239 0.000044316 14 1 -0.000214421 0.000063606 0.000166385 15 1 -0.000069602 0.000277130 0.000081350 16 1 0.000051111 0.000261708 -0.000137921 17 16 -0.000332244 0.000712125 0.000740626 18 8 -0.000192166 -0.000224383 0.000154531 19 8 -0.000047104 -0.000283021 -0.000098947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291960 RMS 0.000462822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001954898 RMS 0.000246708 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03963 0.00082 0.00520 0.00776 0.01147 Eigenvalues --- 0.01237 0.01487 0.01709 0.01953 0.02317 Eigenvalues --- 0.02661 0.02762 0.02852 0.02977 0.03502 Eigenvalues --- 0.03568 0.03714 0.03893 0.04800 0.05469 Eigenvalues --- 0.05836 0.05983 0.06065 0.07217 0.10170 Eigenvalues --- 0.10870 0.10923 0.11272 0.11532 0.12042 Eigenvalues --- 0.15052 0.15472 0.16080 0.25585 0.25651 Eigenvalues --- 0.26157 0.26340 0.26884 0.27067 0.27724 Eigenvalues --- 0.28134 0.32656 0.36971 0.39220 0.48263 Eigenvalues --- 0.49287 0.51460 0.52230 0.53461 0.53796 Eigenvalues --- 0.71458 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 D19 1 -0.59733 -0.53738 0.23548 0.22880 -0.21077 D22 A31 A23 D42 A29 1 -0.17281 0.14189 0.13991 0.11362 0.10963 RFO step: Lambda0=1.471118553D-05 Lambda=-1.82596469D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05701052 RMS(Int)= 0.00195164 Iteration 2 RMS(Cart)= 0.00211421 RMS(Int)= 0.00023912 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00023912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76121 -0.00035 0.00000 -0.00750 -0.00783 2.75338 R2 2.75480 -0.00004 0.00000 0.00037 0.00035 2.75515 R3 2.59923 -0.00195 0.00000 -0.02317 -0.02330 2.57593 R4 2.75409 0.00017 0.00000 0.00147 0.00144 2.75553 R5 2.59463 0.00026 0.00000 0.00719 0.00703 2.60166 R6 2.55971 0.00006 0.00000 0.00241 0.00243 2.56214 R7 2.05962 0.00000 0.00000 0.00015 0.00015 2.05977 R8 2.73722 -0.00004 0.00000 -0.00241 -0.00236 2.73486 R9 2.05898 -0.00001 0.00000 -0.00030 -0.00030 2.05868 R10 2.55967 0.00011 0.00000 0.00183 0.00186 2.56153 R11 2.05895 0.00000 0.00000 -0.00020 -0.00020 2.05875 R12 2.05965 0.00000 0.00000 -0.00004 -0.00004 2.05961 R13 2.05138 0.00007 0.00000 0.00055 0.00055 2.05193 R14 2.04887 -0.00024 0.00000 0.00378 0.00378 2.05265 R15 4.48115 0.00059 0.00000 -0.01322 -0.01297 4.46818 R16 2.05181 0.00002 0.00000 -0.00272 -0.00272 2.04909 R17 2.04739 0.00022 0.00000 0.00411 0.00411 2.05150 R18 4.48699 0.00024 0.00000 0.00246 0.00255 4.48954 R19 2.69071 0.00007 0.00000 -0.00178 -0.00178 2.68893 R20 2.69336 0.00008 0.00000 0.00256 0.00256 2.69592 A1 2.05807 0.00009 0.00000 0.00173 0.00175 2.05982 A2 2.09463 -0.00018 0.00000 -0.00233 -0.00279 2.09184 A3 2.11638 0.00008 0.00000 0.00226 0.00264 2.11902 A4 2.05947 -0.00003 0.00000 -0.00221 -0.00216 2.05731 A5 2.09005 0.00011 0.00000 0.01945 0.01901 2.10906 A6 2.12025 -0.00008 0.00000 -0.01686 -0.01649 2.10376 A7 2.11898 0.00001 0.00000 0.00217 0.00202 2.12101 A8 2.04334 0.00009 0.00000 0.00254 0.00261 2.04595 A9 2.12073 -0.00010 0.00000 -0.00476 -0.00468 2.11605 A10 2.10495 -0.00003 0.00000 -0.00139 -0.00146 2.10348 A11 2.12357 -0.00005 0.00000 -0.00204 -0.00201 2.12156 A12 2.05467 0.00009 0.00000 0.00343 0.00346 2.05813 A13 2.10514 -0.00005 0.00000 -0.00203 -0.00208 2.10306 A14 2.05457 0.00009 0.00000 0.00375 0.00377 2.05834 A15 2.12348 -0.00004 0.00000 -0.00173 -0.00170 2.12177 A16 2.11939 0.00001 0.00000 0.00104 0.00093 2.12031 A17 2.04367 0.00006 0.00000 0.00165 0.00170 2.04538 A18 2.12002 -0.00007 0.00000 -0.00275 -0.00270 2.11733 A19 2.16552 0.00022 0.00000 0.03822 0.03808 2.20360 A20 2.11501 -0.00021 0.00000 -0.02580 -0.02573 2.08928 A21 1.58983 0.00050 0.00000 0.03195 0.03178 1.62161 A22 1.95289 0.00000 0.00000 -0.01635 -0.01629 1.93659 A23 1.44367 -0.00015 0.00000 -0.00512 -0.00585 1.43782 A24 1.98402 -0.00037 0.00000 -0.00693 -0.00658 1.97744 A25 2.16550 -0.00011 0.00000 0.01243 0.01255 2.17804 A26 2.11726 0.00017 0.00000 -0.01338 -0.01339 2.10387 A27 1.59037 -0.00003 0.00000 0.01647 0.01580 1.60617 A28 1.95274 -0.00007 0.00000 0.00050 0.00049 1.95322 A29 1.44546 0.00001 0.00000 -0.01759 -0.01746 1.42799 A30 1.97496 -0.00001 0.00000 0.00475 0.00524 1.98020 A31 1.27810 -0.00051 0.00000 0.00817 0.00743 1.28553 A32 1.97930 -0.00001 0.00000 0.03195 0.03112 2.01041 A33 1.88242 0.00008 0.00000 -0.04677 -0.04709 1.83532 A34 1.96946 0.00045 0.00000 0.05711 0.05656 2.02602 A35 1.86792 -0.00001 0.00000 -0.04632 -0.04644 1.82149 A36 2.24748 -0.00014 0.00000 -0.00132 -0.00082 2.24666 D1 0.00152 0.00002 0.00000 -0.00304 -0.00302 -0.00150 D2 -2.96746 0.00004 0.00000 -0.00375 -0.00364 -2.97110 D3 2.96571 0.00002 0.00000 0.00753 0.00753 2.97324 D4 -0.00327 0.00005 0.00000 0.00682 0.00690 0.00364 D5 -0.02161 -0.00007 0.00000 -0.01641 -0.01647 -0.03808 D6 3.13489 -0.00001 0.00000 -0.01188 -0.01192 3.12297 D7 -2.98348 -0.00005 0.00000 -0.02663 -0.02661 -3.01009 D8 0.17303 0.00001 0.00000 -0.02210 -0.02206 0.15097 D9 0.63485 -0.00001 0.00000 0.03674 0.03708 0.67192 D10 -2.86784 0.00002 0.00000 0.01932 0.01950 -2.84834 D11 -0.79527 -0.00016 0.00000 0.02411 0.02407 -0.77120 D12 -2.69019 0.00000 0.00000 0.04759 0.04787 -2.64232 D13 0.09031 0.00002 0.00000 0.03017 0.03029 0.12060 D14 2.16288 -0.00015 0.00000 0.03497 0.03487 2.19775 D15 0.02010 0.00004 0.00000 0.02133 0.02137 0.04147 D16 -3.13883 0.00005 0.00000 0.01849 0.01854 -3.12029 D17 2.98593 0.00004 0.00000 0.02586 0.02569 3.01162 D18 -0.17300 0.00004 0.00000 0.02302 0.02286 -0.15013 D19 -0.63465 0.00015 0.00000 -0.02533 -0.02536 -0.66000 D20 2.86067 0.00019 0.00000 -0.02365 -0.02396 2.83671 D21 0.79800 0.00016 0.00000 -0.03634 -0.03658 0.76142 D22 2.68573 0.00018 0.00000 -0.02772 -0.02758 2.65815 D23 -0.10214 0.00021 0.00000 -0.02604 -0.02618 -0.12832 D24 -2.16481 0.00018 0.00000 -0.03873 -0.03880 -2.20361 D25 -0.02222 -0.00005 0.00000 -0.02046 -0.02051 -0.04273 D26 3.12168 0.00000 0.00000 -0.01576 -0.01578 3.10590 D27 3.13748 -0.00005 0.00000 -0.01758 -0.01764 3.11984 D28 -0.00181 -0.00001 0.00000 -0.01288 -0.01291 -0.01472 D29 0.00164 -0.00001 0.00000 0.00039 0.00039 0.00204 D30 -3.13645 0.00001 0.00000 0.00247 0.00250 -3.13396 D31 3.14102 -0.00005 0.00000 -0.00414 -0.00417 3.13684 D32 0.00292 -0.00003 0.00000 -0.00205 -0.00207 0.00085 D33 0.02059 0.00007 0.00000 0.01823 0.01825 0.03885 D34 -3.13656 0.00001 0.00000 0.01354 0.01355 -3.12301 D35 -3.12463 0.00005 0.00000 0.01608 0.01608 -3.10855 D36 0.00139 -0.00001 0.00000 0.01139 0.01138 0.01278 D37 0.88068 0.00030 0.00000 -0.02953 -0.02953 0.85115 D38 -1.00672 -0.00002 0.00000 -0.08988 -0.09021 -1.09693 D39 2.67758 0.00014 0.00000 -0.06627 -0.06610 2.61148 D40 -1.28753 0.00014 0.00000 -0.06395 -0.06397 -1.35150 D41 3.10826 -0.00018 0.00000 -0.12429 -0.12465 2.98361 D42 0.50937 -0.00002 0.00000 -0.10069 -0.10054 0.40883 D43 3.06259 0.00021 0.00000 -0.04373 -0.04364 3.01895 D44 1.17519 -0.00010 0.00000 -0.10407 -0.10432 1.07087 D45 -1.42369 0.00005 0.00000 -0.08047 -0.08021 -1.50391 D46 -0.88444 0.00034 0.00000 0.04693 0.04652 -0.83791 D47 1.01552 0.00007 0.00000 0.07487 0.07520 1.09072 D48 -2.70030 0.00037 0.00000 0.08425 0.08395 -2.61636 D49 1.28356 0.00023 0.00000 0.05828 0.05795 1.34152 D50 -3.09966 -0.00004 0.00000 0.08622 0.08663 -3.01303 D51 -0.53230 0.00026 0.00000 0.09560 0.09538 -0.43692 D52 -3.06623 0.00016 0.00000 0.05176 0.05143 -3.01481 D53 -1.16628 -0.00011 0.00000 0.07969 0.08010 -1.08618 D54 1.40108 0.00019 0.00000 0.08907 0.08885 1.48994 Item Value Threshold Converged? Maximum Force 0.001955 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.345554 0.001800 NO RMS Displacement 0.056840 0.001200 NO Predicted change in Energy=-9.255733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772872 -0.745185 -0.391202 2 6 0 0.754238 0.710725 -0.445063 3 6 0 1.939694 1.425149 0.013775 4 6 0 3.047289 0.765005 0.432949 5 6 0 3.064864 -0.681129 0.486318 6 6 0 1.974776 -1.396471 0.115661 7 6 0 -0.372771 -1.447390 -0.620350 8 6 0 -0.409866 1.391938 -0.721154 9 1 0 1.906620 2.514327 -0.011993 10 1 0 3.944803 1.297942 0.744810 11 1 0 3.974414 -1.167893 0.836550 12 1 0 1.967429 -2.485142 0.166808 13 1 0 -1.135615 -1.209483 -1.355542 14 1 0 -1.161917 1.068975 -1.432414 15 1 0 -0.434993 -2.489124 -0.319053 16 1 0 -0.498885 2.448752 -0.489283 17 16 0 -1.670410 -0.004138 0.730138 18 8 0 -1.304852 0.030285 2.104869 19 8 0 -2.975296 -0.027158 0.153961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457024 0.000000 3 C 2.497164 1.458164 0.000000 4 C 2.851819 2.456000 1.355826 0.000000 5 C 2.455071 2.853720 2.434279 1.447225 0.000000 6 C 1.457963 2.498879 2.823677 2.433708 1.355504 7 C 1.363121 2.440970 3.741804 4.207249 3.691776 8 C 2.464758 1.376741 2.462044 3.698233 4.222481 9 H 3.471829 2.183692 1.089984 2.135235 3.435227 10 H 3.940309 3.455478 2.138002 1.089408 2.181246 11 H 3.454841 3.942242 3.397191 2.181409 1.089441 12 H 2.183070 3.472720 3.913383 3.435168 2.135629 13 H 2.188116 2.843891 4.274792 4.959233 4.616886 14 H 2.849335 2.185145 3.440686 4.614044 4.960855 15 H 2.122609 3.416019 4.590365 4.825055 4.020755 16 H 3.439218 2.143131 2.692118 4.032477 4.842341 17 S 2.788580 2.787659 3.948277 4.789215 4.789633 18 O 3.338961 3.347387 4.104315 4.719774 4.713835 19 O 3.855065 3.848730 5.126985 6.080862 6.084544 6 7 8 9 10 6 C 0.000000 7 C 2.460748 0.000000 8 C 3.763244 2.841359 0.000000 9 H 3.913474 4.610957 2.669976 0.000000 10 H 3.396571 5.295466 4.595762 2.491292 0.000000 11 H 2.137869 4.593332 5.310470 4.307498 2.467718 12 H 1.089897 2.678261 4.633763 5.003034 4.307647 13 H 3.445858 1.085836 2.774266 4.992702 6.042293 14 H 4.279463 2.759401 1.084332 3.677303 5.556197 15 H 2.681391 1.086214 3.901918 5.532807 5.886960 16 H 4.612017 3.900386 1.085608 2.453275 4.753284 17 S 3.950133 2.364458 2.375763 4.437180 5.764221 18 O 4.092498 3.237147 3.262132 4.578768 5.569165 19 O 5.136117 3.064270 3.059589 5.506340 7.070556 11 12 13 14 15 11 H 0.000000 12 H 2.492326 0.000000 13 H 5.560522 3.684256 0.000000 14 H 6.044309 4.998207 2.279906 0.000000 15 H 4.745940 2.451063 1.789599 3.798429 0.000000 16 H 5.903250 5.554860 3.812940 1.798025 4.941223 17 S 5.764519 4.439211 2.467574 2.467138 2.966852 18 O 5.560118 4.559746 3.679689 3.689401 3.602704 19 O 7.075710 5.520180 2.657238 2.646967 3.569055 16 17 18 19 16 H 0.000000 17 S 2.979283 0.000000 18 O 3.637058 1.422920 0.000000 19 O 3.560408 1.426618 2.568993 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671260 0.722324 -0.620115 2 6 0 -0.668434 -0.734614 -0.604525 3 6 0 -1.823969 -1.412490 -0.028796 4 6 0 -2.893417 -0.720258 0.435273 5 6 0 -2.895302 0.726881 0.419591 6 6 0 -1.828594 1.410993 -0.061573 7 6 0 0.460841 1.399431 -0.963592 8 6 0 0.467407 -1.441711 -0.929020 9 1 0 -1.801733 -2.501965 -0.004016 10 1 0 -3.770744 -1.227231 0.835379 11 1 0 -3.773550 1.240348 0.809351 12 1 0 -1.808707 2.500706 -0.063907 13 1 0 1.167353 1.117833 -1.738564 14 1 0 1.169452 -1.161847 -1.706571 15 1 0 0.552913 2.453575 -0.718309 16 1 0 0.564076 -2.487205 -0.653082 17 16 0 1.839604 0.007365 0.359974 18 8 0 1.572722 0.042897 1.757190 19 8 0 3.100234 -0.012320 -0.307606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0196859 0.6875456 0.6403287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9286230231 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.009089 -0.007061 -0.000127 Ang= 1.32 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) = 0.461945062028E-02 A.U. after 17 cycles NFock= 16 Conv=0.94D-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 0.007229825 0.006968514 0.000248045 2 6 -0.001270112 0.004926281 -0.000253918 3 6 0.001407645 -0.000459923 0.000896820 4 6 -0.001051363 0.000955579 -0.000259895 5 6 -0.000829483 -0.000830088 -0.000354788 6 6 0.001273340 0.000287590 0.001052921 7 6 -0.009147210 -0.010160010 -0.001190834 8 6 0.002651269 -0.001833825 0.001547275 9 1 -0.000021278 -0.000021498 -0.000300085 10 1 0.000013459 -0.000111664 0.000149897 11 1 0.000024304 0.000125729 0.000110137 12 1 -0.000031890 -0.000023241 -0.000240030 13 1 0.000911531 0.001940888 0.000066358 14 1 0.000102758 -0.000666155 -0.000308288 15 1 -0.001447690 -0.000958926 -0.000400506 16 1 -0.000300633 -0.000453623 -0.000732716 17 16 0.000199260 0.000361046 -0.000408378 18 8 0.000645837 0.000084262 -0.000362567 19 8 -0.000359569 -0.000130937 0.000740553 ------------------------------------------------------------------- Cartesian Forces: Max 0.010160010 RMS 0.002471948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011205748 RMS 0.001284373 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03846 0.00031 0.00573 0.00667 0.01142 Eigenvalues --- 0.01237 0.01501 0.01717 0.01970 0.02319 Eigenvalues --- 0.02662 0.02762 0.02858 0.02979 0.03487 Eigenvalues --- 0.03569 0.03777 0.03897 0.04751 0.05524 Eigenvalues --- 0.05824 0.05946 0.06093 0.07168 0.10220 Eigenvalues --- 0.10907 0.11003 0.11278 0.11629 0.12013 Eigenvalues --- 0.15074 0.15477 0.16121 0.25589 0.25655 Eigenvalues --- 0.26179 0.26338 0.26892 0.27105 0.27724 Eigenvalues --- 0.28133 0.32674 0.37352 0.39402 0.48506 Eigenvalues --- 0.49288 0.51461 0.52284 0.53484 0.53801 Eigenvalues --- 0.71483 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 D19 1 -0.62864 -0.50590 0.24969 0.24358 -0.19966 D22 A23 A31 D42 A29 1 -0.16236 0.15237 0.14228 0.10601 0.09725 RFO step: Lambda0=6.507909960D-07 Lambda=-1.10915061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04044423 RMS(Int)= 0.00095995 Iteration 2 RMS(Cart)= 0.00106503 RMS(Int)= 0.00011915 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00011915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75338 0.00146 0.00000 0.00569 0.00551 2.75889 R2 2.75515 0.00059 0.00000 -0.00077 -0.00078 2.75437 R3 2.57593 0.01121 0.00000 0.02481 0.02471 2.60064 R4 2.75553 0.00039 0.00000 -0.00057 -0.00058 2.75495 R5 2.60166 -0.00271 0.00000 -0.00740 -0.00746 2.59420 R6 2.56214 -0.00111 0.00000 -0.00221 -0.00220 2.55994 R7 2.05977 -0.00001 0.00000 -0.00017 -0.00017 2.05960 R8 2.73486 0.00042 0.00000 0.00150 0.00152 2.73638 R9 2.05868 0.00000 0.00000 0.00025 0.00025 2.05893 R10 2.56153 -0.00084 0.00000 -0.00126 -0.00125 2.56028 R11 2.05875 0.00000 0.00000 0.00014 0.00014 2.05889 R12 2.05961 0.00001 0.00000 0.00004 0.00004 2.05964 R13 2.05193 -0.00026 0.00000 -0.00040 -0.00040 2.05153 R14 2.05265 0.00089 0.00000 -0.00306 -0.00306 2.04958 R15 4.46818 -0.00001 0.00000 -0.00905 -0.00887 4.45931 R16 2.04909 0.00033 0.00000 0.00280 0.00280 2.05189 R17 2.05150 -0.00057 0.00000 -0.00298 -0.00298 2.04852 R18 4.48954 0.00041 0.00000 0.00235 0.00237 4.49191 R19 2.68893 -0.00018 0.00000 0.00129 0.00129 2.69022 R20 2.69592 0.00003 0.00000 -0.00154 -0.00154 2.69438 A1 2.05982 -0.00041 0.00000 -0.00121 -0.00118 2.05864 A2 2.09184 0.00034 0.00000 0.00313 0.00287 2.09471 A3 2.11902 0.00003 0.00000 -0.00395 -0.00381 2.11521 A4 2.05731 -0.00012 0.00000 0.00150 0.00152 2.05882 A5 2.10906 -0.00033 0.00000 -0.01457 -0.01474 2.09432 A6 2.10376 0.00041 0.00000 0.01298 0.01313 2.11690 A7 2.12101 0.00001 0.00000 -0.00155 -0.00161 2.11940 A8 2.04595 -0.00014 0.00000 -0.00183 -0.00180 2.04415 A9 2.11605 0.00013 0.00000 0.00342 0.00344 2.11949 A10 2.10348 0.00024 0.00000 0.00114 0.00111 2.10459 A11 2.12156 0.00001 0.00000 0.00142 0.00143 2.12299 A12 2.05813 -0.00026 0.00000 -0.00255 -0.00254 2.05559 A13 2.10306 0.00030 0.00000 0.00160 0.00158 2.10464 A14 2.05834 -0.00029 0.00000 -0.00274 -0.00273 2.05561 A15 2.12177 -0.00001 0.00000 0.00114 0.00115 2.12293 A16 2.12031 -0.00002 0.00000 -0.00072 -0.00076 2.11955 A17 2.04538 -0.00011 0.00000 -0.00108 -0.00106 2.04432 A18 2.11733 0.00013 0.00000 0.00184 0.00186 2.11919 A19 2.20360 -0.00184 0.00000 -0.03347 -0.03346 2.17014 A20 2.08928 0.00211 0.00000 0.02047 0.02046 2.10974 A21 1.62161 -0.00257 0.00000 -0.02133 -0.02139 1.60022 A22 1.93659 0.00006 0.00000 0.01397 0.01402 1.95061 A23 1.43782 0.00063 0.00000 0.01260 0.01231 1.45013 A24 1.97744 0.00065 0.00000 -0.00130 -0.00110 1.97635 A25 2.17804 0.00082 0.00000 -0.00762 -0.00754 2.17050 A26 2.10387 -0.00100 0.00000 0.01033 0.01033 2.11419 A27 1.60617 0.00082 0.00000 -0.01327 -0.01360 1.59258 A28 1.95322 0.00012 0.00000 -0.00237 -0.00240 1.95083 A29 1.42799 -0.00040 0.00000 0.00656 0.00653 1.43452 A30 1.98020 -0.00002 0.00000 0.00428 0.00459 1.98479 A31 1.28553 0.00152 0.00000 -0.00205 -0.00241 1.28312 A32 2.01041 0.00035 0.00000 -0.02645 -0.02667 1.98375 A33 1.83532 -0.00090 0.00000 0.03345 0.03324 1.86857 A34 2.02602 -0.00100 0.00000 -0.03212 -0.03240 1.99362 A35 1.82149 0.00045 0.00000 0.03088 0.03078 1.85227 A36 2.24666 0.00017 0.00000 -0.00102 -0.00074 2.24593 D1 -0.00150 -0.00002 0.00000 0.00160 0.00159 0.00009 D2 -2.97110 0.00019 0.00000 0.00076 0.00082 -2.97029 D3 2.97324 -0.00025 0.00000 -0.01222 -0.01229 2.96095 D4 0.00364 -0.00004 0.00000 -0.01306 -0.01306 -0.00943 D5 -0.03808 0.00007 0.00000 0.00915 0.00914 -0.02895 D6 3.12297 0.00005 0.00000 0.00658 0.00657 3.12954 D7 -3.01009 0.00028 0.00000 0.02248 0.02251 -2.98758 D8 0.15097 0.00026 0.00000 0.01991 0.01994 0.17091 D9 0.67192 -0.00071 0.00000 -0.01206 -0.01191 0.66002 D10 -2.84834 0.00048 0.00000 -0.00507 -0.00495 -2.85330 D11 -0.77120 0.00031 0.00000 -0.01349 -0.01351 -0.78471 D12 -2.64232 -0.00099 0.00000 -0.02606 -0.02596 -2.66828 D13 0.12060 0.00020 0.00000 -0.01907 -0.01901 0.10159 D14 2.19775 0.00003 0.00000 -0.02749 -0.02757 2.17018 D15 0.04147 -0.00006 0.00000 -0.01281 -0.01277 0.02870 D16 -3.12029 -0.00004 0.00000 -0.01075 -0.01072 -3.13100 D17 3.01162 -0.00035 0.00000 -0.01481 -0.01488 2.99675 D18 -0.15013 -0.00032 0.00000 -0.01275 -0.01282 -0.16296 D19 -0.66000 -0.00021 0.00000 0.02848 0.02842 -0.63158 D20 2.83671 -0.00001 0.00000 0.02755 0.02736 2.86407 D21 0.76142 -0.00019 0.00000 0.02776 0.02751 0.78893 D22 2.65815 0.00006 0.00000 0.02885 0.02889 2.68704 D23 -0.12832 0.00026 0.00000 0.02792 0.02783 -0.10049 D24 -2.20361 0.00008 0.00000 0.02812 0.02798 -2.17563 D25 -0.04273 0.00009 0.00000 0.01336 0.01333 -0.02939 D26 3.10590 0.00010 0.00000 0.01147 0.01146 3.11736 D27 3.11984 0.00006 0.00000 0.01128 0.01126 3.13109 D28 -0.01472 0.00008 0.00000 0.00940 0.00938 -0.00534 D29 0.00204 -0.00004 0.00000 -0.00224 -0.00225 -0.00021 D30 -3.13396 0.00001 0.00000 -0.00212 -0.00212 -3.13607 D31 3.13684 -0.00006 0.00000 -0.00040 -0.00043 3.13642 D32 0.00085 0.00000 0.00000 -0.00029 -0.00030 0.00055 D33 0.03885 -0.00003 0.00000 -0.00910 -0.00909 0.02976 D34 -3.12301 -0.00001 0.00000 -0.00646 -0.00644 -3.12945 D35 -3.10855 -0.00009 0.00000 -0.00923 -0.00924 -3.11779 D36 0.01278 -0.00007 0.00000 -0.00659 -0.00659 0.00619 D37 0.85115 -0.00133 0.00000 0.01835 0.01830 0.86946 D38 -1.09693 -0.00077 0.00000 0.05147 0.05127 -1.04566 D39 2.61148 -0.00030 0.00000 0.04253 0.04261 2.65409 D40 -1.35150 0.00022 0.00000 0.04984 0.04984 -1.30166 D41 2.98361 0.00078 0.00000 0.08296 0.08280 3.06641 D42 0.40883 0.00125 0.00000 0.07402 0.07414 0.48297 D43 3.01895 -0.00011 0.00000 0.02948 0.02953 3.04848 D44 1.07087 0.00045 0.00000 0.06261 0.06250 1.13337 D45 -1.50391 0.00092 0.00000 0.05367 0.05383 -1.45007 D46 -0.83791 -0.00204 0.00000 -0.03568 -0.03594 -0.87385 D47 1.09072 -0.00089 0.00000 -0.06200 -0.06192 1.02879 D48 -2.61636 -0.00128 0.00000 -0.06318 -0.06339 -2.67975 D49 1.34152 -0.00131 0.00000 -0.04177 -0.04192 1.29960 D50 -3.01303 -0.00016 0.00000 -0.06809 -0.06791 -3.08094 D51 -0.43692 -0.00055 0.00000 -0.06926 -0.06938 -0.50630 D52 -3.01481 -0.00135 0.00000 -0.04164 -0.04178 -3.05659 D53 -1.08618 -0.00020 0.00000 -0.06795 -0.06777 -1.15395 D54 1.48994 -0.00058 0.00000 -0.06913 -0.06924 1.42070 Item Value Threshold Converged? Maximum Force 0.011206 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.250018 0.001800 NO RMS Displacement 0.040647 0.001200 NO Predicted change in Energy=-5.969702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771431 -0.741539 -0.410402 2 6 0 0.755134 0.717505 -0.458906 3 6 0 1.934309 1.430485 0.017063 4 6 0 3.029286 0.767778 0.460856 5 6 0 3.045467 -0.679363 0.508896 6 6 0 1.965690 -1.394468 0.111025 7 6 0 -0.384308 -1.451120 -0.644242 8 6 0 -0.410862 1.381577 -0.748770 9 1 0 1.903442 2.519445 -0.015860 10 1 0 3.920621 1.296950 0.796408 11 1 0 3.947927 -1.165071 0.878624 12 1 0 1.958966 -2.483594 0.151970 13 1 0 -1.132674 -1.177003 -1.381389 14 1 0 -1.157622 1.029434 -1.453988 15 1 0 -0.464395 -2.494375 -0.358677 16 1 0 -0.518116 2.440871 -0.545008 17 16 0 -1.633819 -0.007677 0.742726 18 8 0 -1.172548 0.032063 2.088940 19 8 0 -2.975532 -0.021913 0.260519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459941 0.000000 3 C 2.500540 1.457855 0.000000 4 C 2.852199 2.453621 1.354661 0.000000 5 C 2.453612 2.851930 2.434755 1.448029 0.000000 6 C 1.457552 2.500140 2.826690 2.434939 1.354841 7 C 1.376197 2.456748 3.757254 4.218694 3.699823 8 C 2.453554 1.372792 2.467533 3.697913 4.216089 9 H 3.474353 2.182175 1.089894 2.136146 3.436854 10 H 3.940714 3.454255 2.137906 1.089539 2.180452 11 H 3.454142 3.940432 3.396153 2.180444 1.089516 12 H 2.182030 3.474106 3.916481 3.436920 2.136148 13 H 2.181298 2.829126 4.261578 4.949541 4.612774 14 H 2.818983 2.178560 3.447445 4.611431 4.943568 15 H 2.145315 3.437073 4.615138 4.849648 4.045501 16 H 3.436391 2.144427 2.711308 4.049081 4.852391 17 S 2.766493 2.770722 3.914899 4.735539 4.733028 18 O 3.259482 3.267615 3.987584 4.565890 4.560079 19 O 3.873981 3.870682 5.125941 6.059834 6.061877 6 7 8 9 10 6 C 0.000000 7 C 2.469033 0.000000 8 C 3.754154 2.834749 0.000000 9 H 3.916464 4.625370 2.681026 0.000000 10 H 3.396357 5.306578 4.599617 2.494651 0.000000 11 H 2.138012 4.601000 5.304042 4.307630 2.463544 12 H 1.089915 2.681583 4.622441 5.006161 4.307656 13 H 3.445932 1.085623 2.732682 4.974575 6.033161 14 H 4.252017 2.721553 1.085812 3.695735 5.560971 15 H 2.708455 1.084593 3.895901 5.555409 5.910730 16 H 4.616221 3.895555 1.084032 2.479942 4.776016 17 S 3.908797 2.359764 2.377017 4.412937 5.705850 18 O 3.974377 3.208028 3.233257 4.480956 5.404715 19 O 5.130490 3.094458 3.092891 5.508109 7.041555 11 12 13 14 15 11 H 0.000000 12 H 2.494493 0.000000 13 H 5.560603 3.690068 0.000000 14 H 6.026903 4.963223 2.207773 0.000000 15 H 4.771431 2.476601 1.796665 3.754664 0.000000 16 H 5.913973 5.556263 3.763805 1.796487 4.939055 17 S 5.702097 4.403096 2.475951 2.475463 2.960458 18 O 5.396041 4.459458 3.675135 3.680667 3.588203 19 O 7.044370 5.515517 2.725109 2.711025 3.578028 16 17 18 19 16 H 0.000000 17 S 2.983025 0.000000 18 O 3.628818 1.423602 0.000000 19 O 3.571144 1.425805 2.568421 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656806 0.720993 -0.645682 2 6 0 -0.658785 -0.738852 -0.629079 3 6 0 -1.808608 -1.414204 -0.039886 4 6 0 -2.862752 -0.717902 0.449044 5 6 0 -2.860811 0.730031 0.432510 6 6 0 -1.804600 1.412301 -0.071992 7 6 0 0.486692 1.404027 -0.991795 8 6 0 0.477046 -1.430618 -0.969528 9 1 0 -1.791197 -2.503865 -0.025538 10 1 0 -3.733510 -1.219719 0.869824 11 1 0 -3.729952 1.243668 0.842164 12 1 0 -1.783948 2.501984 -0.080986 13 1 0 1.178350 1.087468 -1.766377 14 1 0 1.175713 -1.120152 -1.740543 15 1 0 0.597319 2.457789 -0.760082 16 1 0 0.587653 -2.481139 -0.726015 17 16 0 1.816249 0.007174 0.368192 18 8 0 1.450753 0.033474 1.743824 19 8 0 3.120663 -0.017907 -0.206958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0077171 0.6986159 0.6515646 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 337.5343287052 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001338 0.005260 0.000712 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403605392620E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-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 -0.001098856 -0.000633491 0.000149035 2 6 0.000826483 -0.000848328 -0.000384254 3 6 -0.000149859 -0.000024845 0.000011024 4 6 0.000108696 -0.000108274 0.000031846 5 6 0.000035087 0.000059027 0.000047525 6 6 -0.000250835 0.000075670 0.000063783 7 6 0.001508103 0.000746481 0.000199818 8 6 -0.000948526 0.000090698 0.000106204 9 1 0.000015600 0.000008090 -0.000037790 10 1 -0.000016615 0.000009620 0.000039732 11 1 -0.000006575 -0.000010740 0.000009205 12 1 0.000042964 -0.000007723 -0.000075828 13 1 0.000071145 0.000355593 0.000030205 14 1 0.000161409 0.000015716 -0.000119576 15 1 -0.000139542 0.000103386 -0.000155156 16 1 -0.000160765 0.000030338 -0.000018282 17 16 0.000011908 0.000371004 -0.000097890 18 8 0.000113212 -0.000015379 0.000022091 19 8 -0.000123036 -0.000216842 0.000178307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508103 RMS 0.000365637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511970 RMS 0.000198471 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 0.00290 0.00605 0.00741 0.01140 Eigenvalues --- 0.01237 0.01504 0.01721 0.01980 0.02324 Eigenvalues --- 0.02655 0.02761 0.02858 0.02978 0.03489 Eigenvalues --- 0.03571 0.03755 0.03883 0.04712 0.05500 Eigenvalues --- 0.05824 0.05934 0.06044 0.07194 0.10200 Eigenvalues --- 0.10907 0.10994 0.11276 0.11603 0.12117 Eigenvalues --- 0.15069 0.15474 0.16114 0.25591 0.25655 Eigenvalues --- 0.26191 0.26341 0.26887 0.27139 0.27725 Eigenvalues --- 0.28134 0.32663 0.37663 0.39777 0.48539 Eigenvalues --- 0.49288 0.51462 0.52355 0.53503 0.53814 Eigenvalues --- 0.71534 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 D19 1 -0.60262 -0.53016 0.23860 0.23019 -0.21429 D22 A23 A31 D42 A29 1 -0.17153 0.14364 0.14198 0.11468 0.10728 RFO step: Lambda0=1.484348509D-07 Lambda=-1.47445497D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02901825 RMS(Int)= 0.00049161 Iteration 2 RMS(Cart)= 0.00053881 RMS(Int)= 0.00008112 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75889 -0.00045 0.00000 0.00209 0.00200 2.76089 R2 2.75437 -0.00015 0.00000 -0.00152 -0.00153 2.75285 R3 2.60064 -0.00151 0.00000 -0.01317 -0.01318 2.58746 R4 2.75495 -0.00005 0.00000 -0.00213 -0.00215 2.75280 R5 2.59420 0.00074 0.00000 0.00621 0.00615 2.60035 R6 2.55994 0.00011 0.00000 0.00190 0.00191 2.56185 R7 2.05960 0.00001 0.00000 -0.00008 -0.00008 2.05952 R8 2.73638 -0.00007 0.00000 -0.00014 -0.00012 2.73626 R9 2.05893 0.00000 0.00000 -0.00002 -0.00002 2.05891 R10 2.56028 0.00003 0.00000 0.00105 0.00107 2.56135 R11 2.05889 0.00000 0.00000 0.00003 0.00003 2.05891 R12 2.05964 0.00000 0.00000 -0.00012 -0.00012 2.05952 R13 2.05153 0.00002 0.00000 0.00179 0.00179 2.05332 R14 2.04958 -0.00013 0.00000 -0.00160 -0.00160 2.04799 R15 4.45931 0.00002 0.00000 0.01234 0.01230 4.47161 R16 2.05189 -0.00004 0.00000 -0.00052 -0.00052 2.05136 R17 2.04852 0.00004 0.00000 -0.00036 -0.00036 2.04817 R18 4.49191 -0.00022 0.00000 -0.00929 -0.00917 4.48274 R19 2.69022 0.00006 0.00000 0.00105 0.00105 2.69127 R20 2.69438 0.00006 0.00000 -0.00144 -0.00144 2.69294 A1 2.05864 0.00007 0.00000 0.00132 0.00132 2.05996 A2 2.09471 0.00002 0.00000 -0.00980 -0.01000 2.08471 A3 2.11521 -0.00008 0.00000 0.00989 0.01005 2.12526 A4 2.05882 0.00004 0.00000 0.00007 0.00009 2.05892 A5 2.09432 -0.00015 0.00000 -0.00502 -0.00525 2.08907 A6 2.11690 0.00009 0.00000 0.00302 0.00315 2.12005 A7 2.11940 -0.00001 0.00000 -0.00077 -0.00082 2.11858 A8 2.04415 0.00001 0.00000 0.00045 0.00047 2.04462 A9 2.11949 0.00001 0.00000 0.00036 0.00039 2.11988 A10 2.10459 -0.00007 0.00000 0.00070 0.00069 2.10528 A11 2.12299 0.00003 0.00000 -0.00052 -0.00051 2.12248 A12 2.05559 0.00004 0.00000 -0.00018 -0.00017 2.05542 A13 2.10464 -0.00006 0.00000 0.00039 0.00037 2.10501 A14 2.05561 0.00004 0.00000 -0.00007 -0.00006 2.05554 A15 2.12293 0.00002 0.00000 -0.00030 -0.00030 2.12263 A16 2.11955 0.00003 0.00000 -0.00118 -0.00123 2.11832 A17 2.04432 0.00000 0.00000 0.00044 0.00046 2.04478 A18 2.11919 -0.00002 0.00000 0.00076 0.00078 2.11997 A19 2.17014 0.00007 0.00000 -0.00584 -0.00585 2.16429 A20 2.10974 -0.00015 0.00000 0.00896 0.00899 2.11873 A21 1.60022 0.00031 0.00000 -0.00955 -0.00977 1.59045 A22 1.95061 0.00009 0.00000 -0.00143 -0.00144 1.94918 A23 1.45013 -0.00014 0.00000 0.00133 0.00132 1.45146 A24 1.97635 -0.00018 0.00000 0.00199 0.00217 1.97852 A25 2.17050 -0.00013 0.00000 -0.00596 -0.00604 2.16446 A26 2.11419 0.00017 0.00000 0.00439 0.00441 2.11861 A27 1.59258 -0.00008 0.00000 -0.00369 -0.00372 1.58886 A28 1.95083 -0.00005 0.00000 -0.00020 -0.00015 1.95067 A29 1.43452 0.00020 0.00000 0.01773 0.01781 1.45233 A30 1.98479 -0.00012 0.00000 -0.00993 -0.00993 1.97486 A31 1.28312 -0.00028 0.00000 -0.01024 -0.01046 1.27267 A32 1.98375 -0.00003 0.00000 -0.01433 -0.01472 1.96903 A33 1.86857 0.00010 0.00000 0.02245 0.02251 1.89108 A34 1.99362 0.00021 0.00000 -0.02884 -0.02897 1.96465 A35 1.85227 0.00003 0.00000 0.02770 0.02770 1.87998 A36 2.24593 -0.00010 0.00000 0.00009 0.00023 2.24616 D1 0.00009 -0.00002 0.00000 0.00305 0.00309 0.00318 D2 -2.97029 0.00004 0.00000 0.01521 0.01522 -2.95507 D3 2.96095 0.00000 0.00000 0.01274 0.01272 2.97367 D4 -0.00943 0.00006 0.00000 0.02489 0.02486 0.01543 D5 -0.02895 0.00004 0.00000 0.00887 0.00884 -0.02011 D6 3.12954 0.00005 0.00000 0.00815 0.00815 3.13769 D7 -2.98758 0.00001 0.00000 0.00122 0.00117 -2.98641 D8 0.17091 0.00002 0.00000 0.00050 0.00048 0.17139 D9 0.66002 -0.00011 0.00000 -0.03452 -0.03451 0.62551 D10 -2.85330 -0.00009 0.00000 -0.02892 -0.02883 -2.88213 D11 -0.78471 -0.00015 0.00000 -0.02993 -0.02982 -0.81454 D12 -2.66828 -0.00008 0.00000 -0.02551 -0.02552 -2.69380 D13 0.10159 -0.00005 0.00000 -0.01991 -0.01984 0.08175 D14 2.17018 -0.00011 0.00000 -0.02092 -0.02084 2.14934 D15 0.02870 -0.00001 0.00000 -0.01213 -0.01214 0.01656 D16 -3.13100 0.00001 0.00000 -0.00936 -0.00935 -3.14035 D17 2.99675 -0.00010 0.00000 -0.02529 -0.02537 2.97137 D18 -0.16296 -0.00007 0.00000 -0.02252 -0.02258 -0.18554 D19 -0.63158 -0.00008 0.00000 -0.01570 -0.01568 -0.64726 D20 2.86407 -0.00003 0.00000 -0.00938 -0.00938 2.85469 D21 0.78893 0.00011 0.00000 0.00378 0.00381 0.79274 D22 2.68704 -0.00002 0.00000 -0.00280 -0.00277 2.68427 D23 -0.10049 0.00004 0.00000 0.00352 0.00353 -0.09696 D24 -2.17563 0.00018 0.00000 0.01668 0.01672 -2.15891 D25 -0.02939 0.00002 0.00000 0.00946 0.00945 -0.01994 D26 3.11736 0.00003 0.00000 0.00887 0.00888 3.12624 D27 3.13109 0.00000 0.00000 0.00657 0.00654 3.13763 D28 -0.00534 0.00001 0.00000 0.00598 0.00597 0.00063 D29 -0.00021 0.00000 0.00000 0.00285 0.00287 0.00266 D30 -3.13607 -0.00001 0.00000 0.00011 0.00012 -3.13595 D31 3.13642 -0.00001 0.00000 0.00341 0.00341 3.13983 D32 0.00055 -0.00002 0.00000 0.00067 0.00067 0.00122 D33 0.02976 -0.00003 0.00000 -0.01209 -0.01208 0.01768 D34 -3.12945 -0.00005 0.00000 -0.01135 -0.01137 -3.14082 D35 -3.11779 -0.00002 0.00000 -0.00924 -0.00923 -3.12701 D36 0.00619 -0.00003 0.00000 -0.00850 -0.00851 -0.00232 D37 0.86946 0.00031 0.00000 0.02744 0.02756 0.89702 D38 -1.04566 0.00018 0.00000 0.06068 0.06061 -0.98505 D39 2.65409 0.00025 0.00000 0.04929 0.04935 2.70343 D40 -1.30166 0.00027 0.00000 0.03218 0.03227 -1.26940 D41 3.06641 0.00014 0.00000 0.06542 0.06532 3.13172 D42 0.48297 0.00021 0.00000 0.05403 0.05405 0.53702 D43 3.04848 0.00024 0.00000 0.03312 0.03321 3.08169 D44 1.13337 0.00011 0.00000 0.06636 0.06626 1.19962 D45 -1.45007 0.00018 0.00000 0.05497 0.05499 -1.39508 D46 -0.87385 0.00016 0.00000 -0.01362 -0.01362 -0.88747 D47 1.02879 -0.00001 0.00000 -0.02877 -0.02857 1.00023 D48 -2.67975 0.00013 0.00000 -0.02874 -0.02872 -2.70847 D49 1.29960 0.00003 0.00000 -0.02029 -0.02032 1.27928 D50 -3.08094 -0.00015 0.00000 -0.03544 -0.03527 -3.11621 D51 -0.50630 -0.00001 0.00000 -0.03541 -0.03542 -0.54172 D52 -3.05659 0.00005 0.00000 -0.01327 -0.01336 -3.06995 D53 -1.15395 -0.00012 0.00000 -0.02842 -0.02831 -1.18225 D54 1.42070 0.00001 0.00000 -0.02840 -0.02846 1.39224 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.162275 0.001800 NO RMS Displacement 0.029125 0.001200 NO Predicted change in Energy=-7.752220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771062 -0.746045 -0.416542 2 6 0 0.754970 0.713801 -0.472335 3 6 0 1.930273 1.428762 0.006752 4 6 0 3.017602 0.767128 0.473450 5 6 0 3.031779 -0.679584 0.531987 6 6 0 1.959181 -1.397558 0.118253 7 6 0 -0.380674 -1.442025 -0.669307 8 6 0 -0.418763 1.372095 -0.759578 9 1 0 1.903471 2.517286 -0.039876 10 1 0 3.903989 1.297841 0.819476 11 1 0 3.927604 -1.163246 0.920118 12 1 0 1.954492 -2.486716 0.156799 13 1 0 -1.124325 -1.140795 -1.402025 14 1 0 -1.157921 1.013854 -1.469293 15 1 0 -0.475243 -2.490168 -0.410536 16 1 0 -0.537199 2.429938 -0.555482 17 16 0 -1.614082 -0.009261 0.753770 18 8 0 -1.086676 0.043967 2.075600 19 8 0 -2.977145 -0.029289 0.338553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461000 0.000000 3 C 2.500546 1.456719 0.000000 4 C 2.851091 2.452929 1.355674 0.000000 5 C 2.452543 2.852025 2.436044 1.447965 0.000000 6 C 1.456744 2.501351 2.828667 2.435629 1.355407 7 C 1.369224 2.444600 3.746859 4.211238 3.697196 8 C 2.453543 1.376048 2.471527 3.700669 4.217081 9 H 3.474702 2.181429 1.089852 2.137252 3.438035 10 H 3.939599 3.453433 2.138508 1.089528 2.180278 11 H 3.453183 3.940538 3.397363 2.180358 1.089530 12 H 2.181551 3.475338 3.918427 3.437728 2.137063 13 H 2.172440 2.799214 4.232947 4.930835 4.607203 14 H 2.815405 2.177867 3.447868 4.611953 4.942311 15 H 2.143660 3.432588 4.617212 4.857095 4.057803 16 H 3.437691 2.149824 2.721558 4.057124 4.856884 17 S 2.757062 2.763794 3.897229 4.704663 4.699207 18 O 3.207193 3.214391 3.911492 4.464856 4.457347 19 O 3.890111 3.890810 5.130181 6.048923 6.047104 6 7 8 9 10 6 C 0.000000 7 C 2.469240 0.000000 8 C 3.754489 2.815825 0.000000 9 H 3.918433 4.614070 2.687416 0.000000 10 H 3.396935 5.299215 4.602729 2.495516 0.000000 11 H 2.138359 4.600570 5.304738 4.308714 2.463258 12 H 1.089850 2.688276 4.621960 5.008126 4.308428 13 H 3.447489 1.086569 2.687967 4.940096 6.013813 14 H 4.248710 2.697301 1.085534 3.698062 5.562557 15 H 2.720263 1.083748 3.878414 5.556101 5.919427 16 H 4.619044 3.876797 1.083843 2.496067 4.785008 17 S 3.885802 2.366275 2.372163 4.403010 5.671150 18 O 3.896980 3.200176 3.201292 4.419675 5.296865 19 O 5.127183 3.123022 3.116903 5.518031 7.024426 11 12 13 14 15 11 H 0.000000 12 H 2.495475 0.000000 13 H 5.560111 3.704126 0.000000 14 H 6.025911 4.958355 2.155960 0.000000 15 H 4.787109 2.495094 1.795875 3.723599 0.000000 16 H 5.918010 5.557820 3.716380 1.796007 4.922631 17 S 5.663005 4.385075 2.483481 2.489349 2.967736 18 O 5.285405 4.397143 3.674092 3.675871 3.602300 19 O 7.021369 5.512987 2.774526 2.768760 3.588394 16 17 18 19 16 H 0.000000 17 S 2.970440 0.000000 18 O 3.594075 1.424158 0.000000 19 O 3.577769 1.425043 2.568379 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649985 0.724581 -0.657289 2 6 0 -0.652466 -0.736395 -0.649099 3 6 0 -1.797790 -1.414296 -0.056889 4 6 0 -2.842516 -0.718728 0.455540 5 6 0 -2.838060 0.729222 0.450533 6 6 0 -1.790497 1.414333 -0.069433 7 6 0 0.487741 1.393710 -1.021458 8 6 0 0.491238 -1.421925 -0.988950 9 1 0 -1.785234 -2.504076 -0.056837 10 1 0 -3.707296 -1.222168 0.886556 11 1 0 -3.699139 1.241065 0.879061 12 1 0 -1.772214 2.503980 -0.079791 13 1 0 1.174351 1.051061 -1.790737 14 1 0 1.181580 -1.104725 -1.764319 15 1 0 0.610928 2.450821 -0.816882 16 1 0 0.613332 -2.471311 -0.746883 17 16 0 1.804890 0.008396 0.373275 18 8 0 1.372333 0.019837 1.730105 19 8 0 3.135099 -0.007586 -0.137641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034909 0.7050367 0.6588941 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 337.9934561155 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001254 0.003120 -0.000264 Ang= -0.39 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) = 0.409522199442E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 0.003750730 0.003147485 -0.000510708 2 6 -0.001633511 0.001382320 0.000159258 3 6 0.000688348 -0.000287052 0.000500178 4 6 -0.000695457 0.000489004 -0.000237563 5 6 -0.000464832 -0.000372547 -0.000287872 6 6 0.000770899 0.000189670 0.000449130 7 6 -0.003771342 -0.003616751 -0.001455171 8 6 0.001994375 -0.000781557 0.000218558 9 1 0.000031037 -0.000018373 0.000078797 10 1 0.000000351 0.000016643 -0.000080656 11 1 -0.000003098 -0.000012971 -0.000064166 12 1 -0.000025144 0.000024521 0.000119714 13 1 -0.000213730 -0.000214595 0.000131865 14 1 -0.000247437 -0.000082779 0.000269159 15 1 -0.000157833 -0.000206341 0.000361198 16 1 0.000383935 -0.000097599 -0.000076597 17 16 0.000066278 0.000772634 0.000396234 18 8 -0.000401090 -0.000130482 0.000259852 19 8 -0.000072481 -0.000201232 -0.000231211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771342 RMS 0.001088218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004835638 RMS 0.000562460 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03464 0.00373 0.00652 0.00720 0.01148 Eigenvalues --- 0.01231 0.01508 0.01712 0.01989 0.02348 Eigenvalues --- 0.02646 0.02761 0.02870 0.02981 0.03394 Eigenvalues --- 0.03637 0.03780 0.03893 0.04648 0.05424 Eigenvalues --- 0.05743 0.05879 0.06080 0.07173 0.10188 Eigenvalues --- 0.10908 0.11014 0.11276 0.11619 0.12220 Eigenvalues --- 0.15073 0.15477 0.16152 0.25595 0.25656 Eigenvalues --- 0.26223 0.26341 0.26894 0.27211 0.27725 Eigenvalues --- 0.28134 0.32788 0.37987 0.40708 0.48773 Eigenvalues --- 0.49292 0.51465 0.52538 0.53568 0.53866 Eigenvalues --- 0.71548 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 D19 1 -0.57668 -0.54499 0.26462 0.23454 -0.20638 D22 A23 A31 D42 A29 1 -0.16988 0.14130 0.13661 0.11869 0.10276 RFO step: Lambda0=4.263105160D-06 Lambda=-1.86595715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01819390 RMS(Int)= 0.00019764 Iteration 2 RMS(Cart)= 0.00021274 RMS(Int)= 0.00003515 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76089 0.00016 0.00000 -0.00190 -0.00194 2.75895 R2 2.75285 0.00032 0.00000 0.00107 0.00106 2.75391 R3 2.58746 0.00484 0.00000 0.00938 0.00936 2.59682 R4 2.75280 0.00016 0.00000 0.00111 0.00110 2.75390 R5 2.60035 -0.00174 0.00000 -0.00345 -0.00346 2.59690 R6 2.56185 -0.00085 0.00000 -0.00135 -0.00135 2.56051 R7 2.05952 -0.00002 0.00000 0.00007 0.00007 2.05959 R8 2.73626 0.00012 0.00000 0.00001 0.00002 2.73628 R9 2.05891 -0.00002 0.00000 0.00003 0.00003 2.05894 R10 2.56135 -0.00063 0.00000 -0.00085 -0.00085 2.56050 R11 2.05891 -0.00002 0.00000 -0.00001 -0.00001 2.05890 R12 2.05952 -0.00002 0.00000 0.00007 0.00007 2.05959 R13 2.05332 0.00000 0.00000 -0.00123 -0.00123 2.05208 R14 2.04799 0.00030 0.00000 0.00054 0.00054 2.04852 R15 4.47161 0.00067 0.00000 0.00353 0.00354 4.47515 R16 2.05136 0.00002 0.00000 0.00076 0.00076 2.05212 R17 2.04817 -0.00015 0.00000 0.00039 0.00039 2.04856 R18 4.48274 0.00042 0.00000 -0.00789 -0.00786 4.47488 R19 2.69127 0.00009 0.00000 -0.00041 -0.00041 2.69086 R20 2.69294 0.00014 0.00000 0.00127 0.00127 2.69421 A1 2.05996 -0.00012 0.00000 -0.00088 -0.00087 2.05909 A2 2.08471 -0.00015 0.00000 0.00645 0.00634 2.09105 A3 2.12526 0.00025 0.00000 -0.00663 -0.00656 2.11870 A4 2.05892 -0.00010 0.00000 0.00015 0.00015 2.05907 A5 2.08907 0.00024 0.00000 0.00227 0.00219 2.09126 A6 2.12005 -0.00014 0.00000 -0.00161 -0.00155 2.11850 A7 2.11858 0.00005 0.00000 0.00047 0.00045 2.11903 A8 2.04462 0.00003 0.00000 -0.00012 -0.00011 2.04451 A9 2.11988 -0.00009 0.00000 -0.00037 -0.00036 2.11952 A10 2.10528 0.00012 0.00000 -0.00045 -0.00046 2.10482 A11 2.12248 -0.00009 0.00000 0.00023 0.00023 2.12270 A12 2.05542 -0.00003 0.00000 0.00022 0.00023 2.05565 A13 2.10501 0.00010 0.00000 -0.00025 -0.00026 2.10475 A14 2.05554 -0.00003 0.00000 0.00012 0.00013 2.05567 A15 2.12263 -0.00007 0.00000 0.00012 0.00013 2.12275 A16 2.11832 -0.00005 0.00000 0.00076 0.00073 2.11905 A17 2.04478 0.00005 0.00000 -0.00029 -0.00027 2.04450 A18 2.11997 0.00000 0.00000 -0.00048 -0.00047 2.11950 A19 2.16429 -0.00038 0.00000 0.00260 0.00259 2.16688 A20 2.11873 0.00064 0.00000 -0.00368 -0.00365 2.11508 A21 1.59045 -0.00073 0.00000 0.00409 0.00399 1.59445 A22 1.94918 -0.00013 0.00000 0.00158 0.00157 1.95074 A23 1.45146 0.00011 0.00000 -0.00548 -0.00545 1.44601 A24 1.97852 0.00018 0.00000 0.00037 0.00042 1.97894 A25 2.16446 0.00033 0.00000 0.00275 0.00274 2.16721 A26 2.11861 -0.00051 0.00000 -0.00333 -0.00333 2.11528 A27 1.58886 0.00063 0.00000 0.00556 0.00556 1.59442 A28 1.95067 0.00015 0.00000 -0.00019 -0.00019 1.95049 A29 1.45233 -0.00048 0.00000 -0.00571 -0.00572 1.44661 A30 1.97486 0.00001 0.00000 0.00275 0.00276 1.97762 A31 1.27267 0.00034 0.00000 0.00640 0.00630 1.27897 A32 1.96903 0.00036 0.00000 0.01599 0.01586 1.98488 A33 1.89108 -0.00052 0.00000 -0.01813 -0.01812 1.87296 A34 1.96465 -0.00022 0.00000 0.01596 0.01584 1.98049 A35 1.87998 0.00028 0.00000 -0.01477 -0.01476 1.86521 A36 2.24616 -0.00005 0.00000 -0.00205 -0.00197 2.24419 D1 0.00318 0.00005 0.00000 -0.00320 -0.00320 -0.00002 D2 -2.95507 0.00004 0.00000 -0.00786 -0.00787 -2.96293 D3 2.97367 -0.00011 0.00000 -0.01069 -0.01071 2.96296 D4 0.01543 -0.00012 0.00000 -0.01535 -0.01539 0.00004 D5 -0.02011 -0.00014 0.00000 -0.00508 -0.00508 -0.02519 D6 3.13769 -0.00012 0.00000 -0.00410 -0.00410 3.13359 D7 -2.98641 0.00006 0.00000 0.00123 0.00122 -2.98519 D8 0.17139 0.00008 0.00000 0.00221 0.00220 0.17359 D9 0.62551 -0.00001 0.00000 0.01729 0.01728 0.64279 D10 -2.88213 0.00039 0.00000 0.01928 0.01931 -2.86282 D11 -0.81454 0.00032 0.00000 0.02132 0.02133 -0.79321 D12 -2.69380 -0.00021 0.00000 0.01016 0.01013 -2.68367 D13 0.08175 0.00019 0.00000 0.01215 0.01216 0.09391 D14 2.14934 0.00012 0.00000 0.01418 0.01418 2.16352 D15 0.01656 0.00006 0.00000 0.00867 0.00867 0.02523 D16 -3.14035 0.00000 0.00000 0.00697 0.00697 -3.13338 D17 2.97137 0.00011 0.00000 0.01385 0.01383 2.98521 D18 -0.18554 0.00006 0.00000 0.01215 0.01214 -0.17340 D19 -0.64726 0.00009 0.00000 0.00380 0.00379 -0.64347 D20 2.85469 0.00018 0.00000 0.00658 0.00658 2.86127 D21 0.79274 -0.00009 0.00000 0.00047 0.00047 0.79321 D22 2.68427 0.00007 0.00000 -0.00124 -0.00124 2.68303 D23 -0.09696 0.00017 0.00000 0.00154 0.00154 -0.09542 D24 -2.15891 -0.00011 0.00000 -0.00456 -0.00457 -2.16347 D25 -0.01994 -0.00008 0.00000 -0.00594 -0.00594 -0.02588 D26 3.12624 -0.00008 0.00000 -0.00533 -0.00533 3.12091 D27 3.13763 -0.00002 0.00000 -0.00417 -0.00417 3.13346 D28 0.00063 -0.00003 0.00000 -0.00356 -0.00357 -0.00294 D29 0.00266 -0.00002 0.00000 -0.00264 -0.00264 0.00002 D30 -3.13595 0.00002 0.00000 -0.00069 -0.00068 -3.13664 D31 3.13983 -0.00001 0.00000 -0.00322 -0.00322 3.13661 D32 0.00122 0.00003 0.00000 -0.00127 -0.00127 -0.00005 D33 0.01768 0.00013 0.00000 0.00817 0.00817 0.02584 D34 -3.14082 0.00011 0.00000 0.00715 0.00715 -3.13367 D35 -3.12701 0.00009 0.00000 0.00613 0.00613 -3.12088 D36 -0.00232 0.00007 0.00000 0.00512 0.00512 0.00279 D37 0.89702 -0.00084 0.00000 -0.01731 -0.01726 0.87975 D38 -0.98505 -0.00064 0.00000 -0.03408 -0.03414 -1.01919 D39 2.70343 -0.00033 0.00000 -0.02726 -0.02724 2.67619 D40 -1.26940 -0.00054 0.00000 -0.01970 -0.01966 -1.28905 D41 3.13172 -0.00034 0.00000 -0.03647 -0.03653 3.09519 D42 0.53702 -0.00003 0.00000 -0.02965 -0.02963 0.50739 D43 3.08169 -0.00045 0.00000 -0.01915 -0.01911 3.06257 D44 1.19962 -0.00025 0.00000 -0.03592 -0.03599 1.16363 D45 -1.39508 0.00006 0.00000 -0.02910 -0.02909 -1.42417 D46 -0.88747 -0.00061 0.00000 0.00782 0.00782 -0.87964 D47 1.00023 -0.00006 0.00000 0.02457 0.02465 1.02488 D48 -2.70847 -0.00006 0.00000 0.02225 0.02225 -2.68622 D49 1.27928 -0.00033 0.00000 0.01021 0.01018 1.28946 D50 -3.11621 0.00022 0.00000 0.02695 0.02701 -3.08920 D51 -0.54172 0.00021 0.00000 0.02463 0.02461 -0.51712 D52 -3.06995 -0.00036 0.00000 0.00774 0.00771 -3.06224 D53 -1.18225 0.00019 0.00000 0.02448 0.02454 -1.15772 D54 1.39224 0.00018 0.00000 0.02216 0.02213 1.41437 Item Value Threshold Converged? Maximum Force 0.004836 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.102815 0.001800 NO RMS Displacement 0.018199 0.001200 NO Predicted change in Energy=-9.260033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772656 -0.744594 -0.415011 2 6 0 0.755322 0.714431 -0.464672 3 6 0 1.931466 1.428799 0.015012 4 6 0 3.023933 0.767060 0.467270 5 6 0 3.041143 -0.679975 0.516528 6 6 0 1.965032 -1.396614 0.111155 7 6 0 -0.381860 -1.450041 -0.655426 8 6 0 -0.415324 1.374584 -0.751493 9 1 0 1.900823 2.517666 -0.020924 10 1 0 3.912275 1.297394 0.808879 11 1 0 3.941548 -1.164619 0.892633 12 1 0 1.960317 -2.485830 0.149157 13 1 0 -1.130723 -1.162569 -1.387394 14 1 0 -1.156596 1.021093 -1.461999 15 1 0 -0.468666 -2.495054 -0.380588 16 1 0 -0.527595 2.433229 -0.546970 17 16 0 -1.624978 -0.002791 0.747513 18 8 0 -1.141084 0.053278 2.085539 19 8 0 -2.975295 -0.025462 0.290572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459973 0.000000 3 C 2.500280 1.457303 0.000000 4 C 2.851625 2.453137 1.354961 0.000000 5 C 2.453155 2.851682 2.435123 1.447975 0.000000 6 C 1.457306 2.500297 2.827248 2.435072 1.354959 7 C 1.374177 2.452450 3.753490 4.216089 3.699111 8 C 2.452638 1.374220 2.469391 3.699048 4.216188 9 H 3.474249 2.181912 1.089891 2.136430 3.437163 10 H 3.940156 3.453712 2.138011 1.089542 2.180442 11 H 3.453727 3.940195 3.396537 2.180443 1.089525 12 H 2.181908 3.474257 3.917033 3.437116 2.136413 13 H 2.177862 2.816330 4.249581 4.942106 4.611104 14 H 2.817064 2.178104 3.447305 4.611229 4.942591 15 H 2.146200 3.435988 4.616683 4.853710 4.051924 16 H 3.436077 2.146373 2.715085 4.051932 4.853757 17 S 2.765932 2.765796 3.903114 4.720549 4.720658 18 O 3.248346 3.246083 3.952177 4.525002 4.526640 19 O 3.880996 3.877543 5.125145 6.053928 6.056150 6 7 8 9 10 6 C 0.000000 7 C 2.469494 0.000000 8 C 3.753637 2.826456 0.000000 9 H 3.917034 4.621248 2.684195 0.000000 10 H 3.396506 5.303978 4.600959 2.494709 0.000000 11 H 2.138024 4.601066 5.304058 4.307942 2.463611 12 H 1.089889 2.684400 4.621432 5.006739 4.307918 13 H 3.447336 1.085916 2.711699 4.960004 6.025517 14 H 4.250257 2.712431 1.085937 3.696517 5.561176 15 H 2.715008 1.084031 3.887739 5.556186 5.915246 16 H 4.616711 3.887517 1.084050 2.486176 4.779215 17 S 3.903315 2.368146 2.368004 4.401644 5.688182 18 O 3.955798 3.217030 3.212682 4.445625 5.358555 19 O 5.130212 3.106484 3.098303 5.508271 7.032581 11 12 13 14 15 11 H 0.000000 12 H 2.494722 0.000000 13 H 5.561157 3.696828 0.000000 14 H 6.026002 4.960794 2.185090 0.000000 15 H 4.779241 2.486095 1.796523 3.742458 0.000000 16 H 5.915252 5.556207 3.741636 1.796398 4.931443 17 S 5.688332 4.402028 2.479355 2.479851 2.970025 18 O 5.360918 4.451441 3.679627 3.677218 3.609422 19 O 7.035828 5.516672 2.740626 2.733943 3.582252 16 17 18 19 16 H 0.000000 17 S 2.968859 0.000000 18 O 3.601477 1.423942 0.000000 19 O 3.569015 1.425715 2.567574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656972 0.731581 -0.643662 2 6 0 -0.655140 -0.728389 -0.646059 3 6 0 -1.800071 -1.414411 -0.061046 4 6 0 -2.852231 -0.726896 0.445120 5 6 0 -2.854065 0.721076 0.447503 6 6 0 -1.803619 1.412831 -0.056432 7 6 0 0.483297 1.416683 -0.988313 8 6 0 0.486755 -1.409768 -0.992870 9 1 0 -1.780962 -2.504132 -0.062963 10 1 0 -3.718391 -1.236498 0.866041 11 1 0 -3.721508 1.227108 0.870041 12 1 0 -1.787309 2.502597 -0.054965 13 1 0 1.175938 1.097746 -1.761450 14 1 0 1.178590 -1.087339 -1.765310 15 1 0 0.597937 2.469099 -0.755070 16 1 0 0.604599 -2.462335 -0.761833 17 16 0 1.810986 0.002766 0.370435 18 8 0 1.422847 -0.004745 1.740436 19 8 0 3.125602 -0.003598 -0.181298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052958 0.7010178 0.6545281 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 337.7032054526 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005851 -0.002006 -0.000481 Ang= -0.71 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) = 0.400355704448E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 0.000091770 0.000130895 -0.000027105 2 6 0.000032190 -0.000090078 -0.000001577 3 6 0.000041820 -0.000038929 0.000049040 4 6 -0.000052096 0.000031042 -0.000007946 5 6 -0.000051246 -0.000032960 -0.000017748 6 6 0.000025375 0.000033887 0.000031373 7 6 -0.000027629 -0.000128311 -0.000095251 8 6 -0.000047981 0.000017454 -0.000014854 9 1 0.000004359 -0.000001105 -0.000000239 10 1 0.000000775 0.000001948 -0.000008327 11 1 -0.000000611 -0.000002622 -0.000007077 12 1 0.000003750 0.000002558 0.000004161 13 1 -0.000013032 0.000022440 0.000025986 14 1 0.000015574 -0.000020675 0.000043661 15 1 -0.000024347 0.000013271 0.000043373 16 1 0.000014311 -0.000014861 -0.000008474 17 16 -0.000010311 0.000326245 -0.000004209 18 8 0.000004520 -0.000106913 -0.000011279 19 8 -0.000007192 -0.000143286 0.000006492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326245 RMS 0.000063080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082057 RMS 0.000027296 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03383 0.00389 0.00693 0.00706 0.01140 Eigenvalues --- 0.01228 0.01501 0.01720 0.01962 0.02336 Eigenvalues --- 0.02638 0.02759 0.02869 0.02982 0.03321 Eigenvalues --- 0.03640 0.03786 0.03877 0.04394 0.05391 Eigenvalues --- 0.05450 0.05857 0.06051 0.07193 0.10197 Eigenvalues --- 0.10909 0.11049 0.11276 0.11657 0.12229 Eigenvalues --- 0.15081 0.15476 0.16160 0.25596 0.25658 Eigenvalues --- 0.26229 0.26343 0.26892 0.27238 0.27728 Eigenvalues --- 0.28134 0.32834 0.38044 0.41182 0.48881 Eigenvalues --- 0.49293 0.51466 0.52606 0.53593 0.53900 Eigenvalues --- 0.71553 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 D19 1 -0.57412 -0.53855 0.25809 0.22694 -0.21693 D22 A23 D42 A31 D45 1 -0.17251 0.14196 0.14061 0.13460 0.10159 RFO step: Lambda0=4.819753582D-09 Lambda=-1.40181091D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103420 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75895 -0.00007 0.00000 -0.00023 -0.00023 2.75872 R2 2.75391 -0.00001 0.00000 0.00004 0.00004 2.75395 R3 2.59682 0.00008 0.00000 0.00035 0.00035 2.59717 R4 2.75390 0.00000 0.00000 0.00015 0.00015 2.75405 R5 2.59690 0.00004 0.00000 -0.00002 -0.00002 2.59688 R6 2.56051 -0.00006 0.00000 -0.00020 -0.00020 2.56031 R7 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R8 2.73628 0.00000 0.00000 0.00008 0.00008 2.73636 R9 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R10 2.56050 -0.00007 0.00000 -0.00020 -0.00020 2.56030 R11 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05208 0.00000 0.00000 -0.00003 -0.00003 2.05205 R14 2.04852 0.00000 0.00000 -0.00008 -0.00008 2.04844 R15 4.47515 0.00002 0.00000 -0.00024 -0.00024 4.47491 R16 2.05212 -0.00003 0.00000 -0.00020 -0.00020 2.05193 R17 2.04856 -0.00002 0.00000 -0.00007 -0.00007 2.04849 R18 4.47488 -0.00002 0.00000 0.00123 0.00123 4.47611 R19 2.69086 -0.00001 0.00000 -0.00004 -0.00004 2.69082 R20 2.69421 0.00001 0.00000 0.00000 0.00000 2.69421 A1 2.05909 0.00001 0.00000 0.00009 0.00009 2.05918 A2 2.09105 0.00000 0.00000 -0.00005 -0.00005 2.09100 A3 2.11870 -0.00001 0.00000 -0.00009 -0.00009 2.11861 A4 2.05907 -0.00001 0.00000 -0.00012 -0.00012 2.05895 A5 2.09126 0.00000 0.00000 0.00019 0.00019 2.09145 A6 2.11850 0.00001 0.00000 -0.00025 -0.00025 2.11825 A7 2.11903 0.00000 0.00000 0.00006 0.00006 2.11908 A8 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A9 2.11952 -0.00001 0.00000 -0.00007 -0.00007 2.11945 A10 2.10482 0.00000 0.00000 -0.00001 -0.00001 2.10481 A11 2.12270 0.00000 0.00000 -0.00001 -0.00001 2.12269 A12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05567 A13 2.10475 0.00000 0.00000 -0.00003 -0.00003 2.10472 A14 2.05567 0.00000 0.00000 0.00003 0.00003 2.05570 A15 2.12275 0.00000 0.00000 -0.00001 -0.00001 2.12274 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A18 2.11950 -0.00001 0.00000 -0.00001 -0.00001 2.11949 A19 2.16688 0.00000 0.00000 -0.00046 -0.00046 2.16642 A20 2.11508 0.00001 0.00000 0.00039 0.00039 2.11547 A21 1.59445 -0.00001 0.00000 0.00000 0.00000 1.59444 A22 1.95074 0.00001 0.00000 0.00028 0.00028 1.95103 A23 1.44601 -0.00002 0.00000 0.00007 0.00007 1.44609 A24 1.97894 -0.00002 0.00000 -0.00086 -0.00086 1.97808 A25 2.16721 -0.00001 0.00000 0.00022 0.00022 2.16743 A26 2.11528 0.00000 0.00000 -0.00031 -0.00031 2.11497 A27 1.59442 0.00001 0.00000 0.00013 0.00013 1.59455 A28 1.95049 0.00001 0.00000 0.00027 0.00027 1.95076 A29 1.44661 -0.00002 0.00000 -0.00089 -0.00089 1.44573 A30 1.97762 0.00000 0.00000 0.00026 0.00026 1.97788 A31 1.27897 0.00000 0.00000 -0.00009 -0.00009 1.27888 A32 1.98488 -0.00004 0.00000 -0.00100 -0.00100 1.98389 A33 1.87296 -0.00005 0.00000 -0.00122 -0.00123 1.87173 A34 1.98049 0.00003 0.00000 0.00069 0.00069 1.98118 A35 1.86521 0.00006 0.00000 0.00143 0.00143 1.86664 A36 2.24419 0.00000 0.00000 0.00015 0.00014 2.24433 D1 -0.00002 0.00001 0.00000 0.00046 0.00046 0.00044 D2 -2.96293 0.00001 0.00000 0.00160 0.00160 -2.96133 D3 2.96296 -0.00001 0.00000 0.00016 0.00016 2.96312 D4 0.00004 0.00000 0.00000 0.00130 0.00130 0.00135 D5 -0.02519 -0.00001 0.00000 -0.00088 -0.00088 -0.02607 D6 3.13359 -0.00001 0.00000 -0.00072 -0.00072 3.13287 D7 -2.98519 0.00000 0.00000 -0.00058 -0.00058 -2.98577 D8 0.17359 0.00001 0.00000 -0.00042 -0.00042 0.17317 D9 0.64279 -0.00002 0.00000 -0.00082 -0.00082 0.64197 D10 -2.86282 0.00004 0.00000 -0.00003 -0.00003 -2.86285 D11 -0.79321 0.00001 0.00000 -0.00094 -0.00094 -0.79415 D12 -2.68367 -0.00003 0.00000 -0.00111 -0.00111 -2.68478 D13 0.09391 0.00003 0.00000 -0.00032 -0.00032 0.09359 D14 2.16352 0.00000 0.00000 -0.00123 -0.00123 2.16229 D15 0.02523 0.00000 0.00000 0.00019 0.00019 0.02542 D16 -3.13338 0.00000 0.00000 0.00012 0.00012 -3.13326 D17 2.98521 0.00000 0.00000 -0.00092 -0.00092 2.98429 D18 -0.17340 -0.00001 0.00000 -0.00099 -0.00099 -0.17439 D19 -0.64347 0.00002 0.00000 -0.00001 -0.00001 -0.64348 D20 2.86127 0.00001 0.00000 -0.00071 -0.00071 2.86056 D21 0.79321 0.00001 0.00000 -0.00101 -0.00101 0.79220 D22 2.68303 0.00002 0.00000 0.00115 0.00115 2.68419 D23 -0.09542 0.00002 0.00000 0.00046 0.00046 -0.09496 D24 -2.16347 0.00001 0.00000 0.00016 0.00016 -2.16332 D25 -0.02588 0.00000 0.00000 -0.00047 -0.00047 -0.02635 D26 3.12091 -0.00001 0.00000 -0.00037 -0.00037 3.12054 D27 3.13346 0.00000 0.00000 -0.00039 -0.00039 3.13307 D28 -0.00294 0.00000 0.00000 -0.00029 -0.00029 -0.00323 D29 0.00002 0.00000 0.00000 0.00005 0.00005 0.00006 D30 -3.13664 0.00000 0.00000 0.00004 0.00004 -3.13660 D31 3.13661 0.00000 0.00000 -0.00004 -0.00004 3.13656 D32 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D33 0.02584 0.00001 0.00000 0.00064 0.00064 0.02648 D34 -3.13367 0.00000 0.00000 0.00047 0.00047 -3.13320 D35 -3.12088 0.00001 0.00000 0.00064 0.00064 -3.12023 D36 0.00279 0.00000 0.00000 0.00047 0.00047 0.00326 D37 0.87975 -0.00001 0.00000 0.00008 0.00008 0.87983 D38 -1.01919 -0.00004 0.00000 -0.00081 -0.00081 -1.02000 D39 2.67619 0.00007 0.00000 0.00188 0.00188 2.67807 D40 -1.28905 -0.00001 0.00000 0.00055 0.00055 -1.28850 D41 3.09519 -0.00005 0.00000 -0.00034 -0.00034 3.09485 D42 0.50739 0.00006 0.00000 0.00235 0.00235 0.50973 D43 3.06257 -0.00001 0.00000 0.00024 0.00024 3.06281 D44 1.16363 -0.00005 0.00000 -0.00066 -0.00066 1.16297 D45 -1.42417 0.00007 0.00000 0.00203 0.00203 -1.42214 D46 -0.87964 0.00000 0.00000 0.00034 0.00034 -0.87930 D47 1.02488 -0.00005 0.00000 -0.00091 -0.00091 1.02397 D48 -2.68622 0.00007 0.00000 0.00201 0.00201 -2.68420 D49 1.28946 -0.00001 0.00000 0.00060 0.00060 1.29006 D50 -3.08920 -0.00006 0.00000 -0.00065 -0.00065 -3.08986 D51 -0.51712 0.00006 0.00000 0.00227 0.00227 -0.51485 D52 -3.06224 -0.00001 0.00000 0.00053 0.00053 -3.06171 D53 -1.15772 -0.00005 0.00000 -0.00072 -0.00072 -1.15843 D54 1.41437 0.00006 0.00000 0.00220 0.00220 1.41657 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005640 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-6.984934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772699 -0.744237 -0.415241 2 6 0 0.755620 0.714649 -0.465531 3 6 0 1.931889 1.428916 0.014240 4 6 0 3.024078 0.767166 0.466835 5 6 0 3.040818 -0.679885 0.516991 6 6 0 1.964548 -1.396340 0.112075 7 6 0 -0.382016 -1.449638 -0.655909 8 6 0 -0.415004 1.375138 -0.751617 9 1 0 1.901525 2.517784 -0.022010 10 1 0 3.912561 1.297450 0.808159 11 1 0 3.941052 -1.164623 0.893397 12 1 0 1.959301 -2.485519 0.151148 13 1 0 -1.130556 -1.161521 -1.387929 14 1 0 -1.157078 1.021881 -1.461243 15 1 0 -0.469544 -2.494489 -0.380859 16 1 0 -0.526602 2.433742 -0.546713 17 16 0 -1.624946 -0.002931 0.747544 18 8 0 -1.140617 0.050888 2.085484 19 8 0 -2.975333 -0.028447 0.290960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459852 0.000000 3 C 2.500154 1.457383 0.000000 4 C 2.851510 2.453154 1.354855 0.000000 5 C 2.453072 2.851702 2.435062 1.448017 0.000000 6 C 1.457328 2.500282 2.827138 2.434999 1.354851 7 C 1.374365 2.452468 3.753576 4.216189 3.699190 8 C 2.452659 1.374209 2.469278 3.698857 4.216063 9 H 3.474142 2.181995 1.089894 2.136295 3.437092 10 H 3.940042 3.453725 2.137909 1.089543 2.180498 11 H 3.453653 3.940219 3.396483 2.180506 1.089529 12 H 2.181945 3.474222 3.916925 3.437059 2.136313 13 H 2.177757 2.815758 4.249119 4.941758 4.610971 14 H 2.817327 2.178130 3.447383 4.611338 4.942849 15 H 2.146563 3.436098 4.616935 4.854110 4.052353 16 H 3.435843 2.146151 2.714502 4.051183 4.853105 17 S 2.765919 2.766509 3.903716 4.720728 4.720252 18 O 3.247557 3.247149 3.953392 4.525237 4.525329 19 O 3.880570 3.878722 5.126530 6.054492 6.055538 6 7 8 9 10 6 C 0.000000 7 C 2.469616 0.000000 8 C 3.753575 2.826590 0.000000 9 H 3.916927 4.621345 2.684077 0.000000 10 H 3.396438 5.304091 4.600734 2.494526 0.000000 11 H 2.137925 4.601141 5.303930 4.307872 2.463713 12 H 1.089893 2.684428 4.621362 5.006632 4.307870 13 H 3.447437 1.085899 2.711373 4.959489 6.025145 14 H 4.250609 2.712507 1.085833 3.696508 5.561238 15 H 2.715460 1.083986 3.887731 5.556404 5.915692 16 H 4.616206 3.887605 1.084012 2.485594 4.778390 17 S 3.902548 2.368020 2.368653 4.402524 5.688467 18 O 3.953589 3.215943 3.213922 4.447667 5.359113 19 O 5.128895 3.105100 3.100372 5.510444 7.033391 11 12 13 14 15 11 H 0.000000 12 H 2.494602 0.000000 13 H 5.561085 3.697153 0.000000 14 H 6.026281 4.961198 2.184794 0.000000 15 H 4.779710 2.486443 1.796644 3.742298 0.000000 16 H 5.914565 5.555705 3.741433 1.796446 4.931351 17 S 5.687806 4.400654 2.479314 2.479492 2.969193 18 O 5.359281 4.447978 3.678944 3.677278 3.607233 19 O 7.034928 5.514288 2.739659 2.734859 3.579341 16 17 18 19 16 H 0.000000 17 S 2.969652 0.000000 18 O 3.603258 1.423922 0.000000 19 O 3.572164 1.425716 2.567643 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656563 0.730107 -0.645123 2 6 0 -0.655870 -0.729745 -0.645510 3 6 0 -1.801308 -1.413950 -0.059164 4 6 0 -2.852766 -0.724902 0.446090 5 6 0 -2.853234 0.723115 0.446732 6 6 0 -1.802205 1.413188 -0.058002 7 6 0 0.484277 1.413876 -0.991277 8 6 0 0.485657 -1.412714 -0.990359 9 1 0 -1.783128 -2.503692 -0.059417 10 1 0 -3.719377 -1.233205 0.867657 11 1 0 -3.720189 1.230507 0.868652 12 1 0 -1.784661 2.502939 -0.057462 13 1 0 1.176396 1.092508 -1.763851 14 1 0 1.178531 -1.092285 -1.762553 15 1 0 0.600260 2.466480 -0.759760 16 1 0 0.602253 -2.464871 -0.757005 17 16 0 1.811018 0.002201 0.370506 18 8 0 1.422467 -0.000374 1.740388 19 8 0 3.125746 -0.003057 -0.180973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051406 0.7010224 0.6545530 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 337.7032565372 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000962 0.000008 0.000186 Ang= 0.11 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) = 0.400260735552E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 -0.000124003 -0.000101127 -0.000053904 2 6 -0.000011125 0.000012478 0.000106393 3 6 -0.000023370 0.000013390 -0.000018555 4 6 0.000032618 -0.000015940 0.000022155 5 6 0.000038393 0.000024278 0.000012966 6 6 -0.000046284 -0.000027894 -0.000044259 7 6 0.000150940 0.000029316 -0.000042946 8 6 0.000023528 0.000014490 -0.000023564 9 1 -0.000003111 0.000001042 -0.000008775 10 1 0.000003721 -0.000004583 0.000000333 11 1 0.000000224 0.000004306 0.000008070 12 1 -0.000002909 -0.000001066 -0.000003929 13 1 -0.000018432 -0.000007758 0.000002451 14 1 -0.000000286 -0.000025686 0.000003551 15 1 0.000002647 0.000013997 0.000031429 16 1 -0.000005898 0.000011323 -0.000021094 17 16 -0.000026439 0.000223311 0.000025996 18 8 0.000002778 -0.000069875 -0.000002668 19 8 0.000007009 -0.000094003 0.000006351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223311 RMS 0.000050450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148770 RMS 0.000023681 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03343 0.00548 0.00694 0.00851 0.01132 Eigenvalues --- 0.01214 0.01425 0.01714 0.02020 0.02363 Eigenvalues --- 0.02537 0.02702 0.02791 0.02884 0.02980 Eigenvalues --- 0.03616 0.03757 0.03831 0.03929 0.05046 Eigenvalues --- 0.05353 0.05864 0.06036 0.07209 0.10200 Eigenvalues --- 0.10909 0.11054 0.11276 0.11666 0.12237 Eigenvalues --- 0.15082 0.15483 0.16167 0.25596 0.25659 Eigenvalues --- 0.26235 0.26345 0.26901 0.27265 0.27729 Eigenvalues --- 0.28134 0.32960 0.38083 0.41509 0.49049 Eigenvalues --- 0.49302 0.51466 0.52661 0.53626 0.53956 Eigenvalues --- 0.71600 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 D19 1 -0.56329 -0.55106 0.26388 0.23697 -0.21961 D22 A23 A31 A29 D42 1 -0.18966 0.13661 0.13451 0.11204 0.11108 RFO step: Lambda0=3.878750876D-08 Lambda=-1.50642289D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114498 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00003 0.00000 0.00003 0.00003 2.75875 R2 2.75395 -0.00001 0.00000 -0.00007 -0.00007 2.75388 R3 2.59717 -0.00015 0.00000 -0.00046 -0.00046 2.59671 R4 2.75405 0.00000 0.00000 -0.00007 -0.00007 2.75398 R5 2.59688 0.00001 0.00000 0.00016 0.00016 2.59704 R6 2.56031 0.00004 0.00000 0.00014 0.00014 2.56045 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73636 0.00000 0.00000 -0.00007 -0.00007 2.73628 R9 2.05894 0.00000 0.00000 -0.00002 -0.00002 2.05892 R10 2.56030 0.00005 0.00000 0.00019 0.00019 2.56049 R11 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R12 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R13 2.05205 0.00001 0.00000 0.00011 0.00011 2.05216 R14 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04841 R15 4.47491 0.00004 0.00000 -0.00116 -0.00116 4.47375 R16 2.05193 0.00001 0.00000 0.00002 0.00002 2.05195 R17 2.04849 0.00001 0.00000 0.00004 0.00004 2.04853 R18 4.47611 0.00000 0.00000 0.00055 0.00055 4.47665 R19 2.69082 0.00000 0.00000 -0.00002 -0.00002 2.69080 R20 2.69421 -0.00001 0.00000 -0.00001 -0.00001 2.69420 A1 2.05918 0.00000 0.00000 -0.00012 -0.00012 2.05906 A2 2.09100 0.00003 0.00000 0.00012 0.00012 2.09112 A3 2.11861 -0.00003 0.00000 -0.00012 -0.00012 2.11849 A4 2.05895 0.00001 0.00000 0.00012 0.00012 2.05907 A5 2.09145 -0.00002 0.00000 -0.00006 -0.00006 2.09139 A6 2.11825 0.00001 0.00000 0.00002 0.00002 2.11827 A7 2.11908 0.00000 0.00000 -0.00001 -0.00001 2.11908 A8 2.04452 -0.00001 0.00000 -0.00002 -0.00002 2.04450 A9 2.11945 0.00001 0.00000 0.00003 0.00003 2.11948 A10 2.10481 -0.00001 0.00000 -0.00006 -0.00006 2.10475 A11 2.12269 0.00001 0.00000 0.00008 0.00008 2.12276 A12 2.05567 0.00000 0.00000 -0.00001 -0.00001 2.05566 A13 2.10472 0.00000 0.00000 0.00001 0.00001 2.10473 A14 2.05570 0.00000 0.00000 -0.00003 -0.00003 2.05567 A15 2.12274 0.00001 0.00000 0.00003 0.00003 2.12277 A16 2.11904 0.00000 0.00000 0.00006 0.00006 2.11910 A17 2.04452 -0.00001 0.00000 -0.00005 -0.00005 2.04447 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11948 A19 2.16642 0.00002 0.00000 -0.00009 -0.00009 2.16633 A20 2.11547 -0.00002 0.00000 0.00000 0.00000 2.11547 A21 1.59444 0.00000 0.00000 0.00019 0.00019 1.59464 A22 1.95103 0.00000 0.00000 0.00018 0.00018 1.95121 A23 1.44609 -0.00001 0.00000 0.00062 0.00062 1.44670 A24 1.97808 -0.00001 0.00000 -0.00114 -0.00114 1.97693 A25 2.16743 -0.00002 0.00000 -0.00004 -0.00004 2.16738 A26 2.11497 0.00002 0.00000 0.00005 0.00005 2.11503 A27 1.59455 -0.00002 0.00000 -0.00040 -0.00040 1.59415 A28 1.95076 0.00000 0.00000 -0.00001 -0.00001 1.95075 A29 1.44573 0.00001 0.00000 -0.00054 -0.00054 1.44518 A30 1.97788 0.00000 0.00000 0.00098 0.00098 1.97886 A31 1.27888 -0.00001 0.00000 0.00010 0.00010 1.27898 A32 1.98389 -0.00002 0.00000 -0.00103 -0.00103 1.98285 A33 1.87173 -0.00004 0.00000 -0.00237 -0.00238 1.86936 A34 1.98118 0.00002 0.00000 0.00126 0.00126 1.98244 A35 1.86664 0.00004 0.00000 0.00221 0.00221 1.86885 A36 2.24433 0.00000 0.00000 -0.00004 -0.00005 2.24428 D1 0.00044 0.00001 0.00000 0.00062 0.00062 0.00106 D2 -2.96133 -0.00002 0.00000 0.00016 0.00016 -2.96117 D3 2.96312 0.00000 0.00000 -0.00014 -0.00014 2.96298 D4 0.00135 -0.00002 0.00000 -0.00060 -0.00060 0.00075 D5 -0.02607 0.00000 0.00000 -0.00054 -0.00054 -0.02662 D6 3.13287 0.00000 0.00000 -0.00076 -0.00076 3.13211 D7 -2.98577 0.00000 0.00000 0.00020 0.00020 -2.98557 D8 0.17317 0.00000 0.00000 -0.00001 -0.00001 0.17316 D9 0.64197 0.00000 0.00000 0.00105 0.00105 0.64302 D10 -2.86285 0.00002 0.00000 0.00143 0.00143 -2.86142 D11 -0.79415 0.00001 0.00000 0.00017 0.00017 -0.79398 D12 -2.68478 0.00000 0.00000 0.00027 0.00027 -2.68451 D13 0.09359 0.00002 0.00000 0.00064 0.00064 0.09424 D14 2.16229 0.00000 0.00000 -0.00062 -0.00062 2.16168 D15 0.02542 -0.00001 0.00000 -0.00048 -0.00048 0.02494 D16 -3.13326 -0.00001 0.00000 -0.00053 -0.00053 -3.13379 D17 2.98429 0.00001 0.00000 -0.00002 -0.00002 2.98426 D18 -0.17439 0.00001 0.00000 -0.00007 -0.00007 -0.17446 D19 -0.64348 0.00003 0.00000 0.00110 0.00110 -0.64238 D20 2.86056 0.00003 0.00000 0.00111 0.00111 2.86167 D21 0.79220 0.00003 0.00000 0.00017 0.00017 0.79238 D22 2.68419 0.00001 0.00000 0.00062 0.00062 2.68480 D23 -0.09496 0.00000 0.00000 0.00062 0.00062 -0.09434 D24 -2.16332 0.00001 0.00000 -0.00031 -0.00031 -2.16363 D25 -0.02635 0.00001 0.00000 0.00023 0.00023 -0.02612 D26 3.12054 0.00000 0.00000 0.00018 0.00018 3.12072 D27 3.13307 0.00001 0.00000 0.00028 0.00028 3.13335 D28 -0.00323 0.00000 0.00000 0.00023 0.00023 -0.00300 D29 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D30 -3.13660 0.00000 0.00000 0.00002 0.00002 -3.13657 D31 3.13656 0.00001 0.00000 -0.00008 -0.00008 3.13649 D32 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D33 0.02648 -0.00001 0.00000 0.00029 0.00029 0.02677 D34 -3.13320 0.00000 0.00000 0.00051 0.00051 -3.13269 D35 -3.12023 -0.00001 0.00000 0.00014 0.00014 -3.12009 D36 0.00326 0.00000 0.00000 0.00036 0.00036 0.00362 D37 0.87983 0.00001 0.00000 -0.00002 -0.00002 0.87981 D38 -1.02000 -0.00002 0.00000 -0.00162 -0.00162 -1.02162 D39 2.67807 0.00006 0.00000 0.00294 0.00293 2.68100 D40 -1.28850 -0.00001 0.00000 0.00013 0.00013 -1.28838 D41 3.09485 -0.00004 0.00000 -0.00147 -0.00147 3.09338 D42 0.50973 0.00003 0.00000 0.00309 0.00308 0.51282 D43 3.06281 -0.00001 0.00000 -0.00030 -0.00030 3.06251 D44 1.16297 -0.00004 0.00000 -0.00190 -0.00189 1.16108 D45 -1.42214 0.00004 0.00000 0.00266 0.00266 -1.41948 D46 -0.87930 0.00000 0.00000 -0.00008 -0.00008 -0.87938 D47 1.02397 -0.00003 0.00000 -0.00139 -0.00140 1.02258 D48 -2.68420 0.00005 0.00000 0.00296 0.00296 -2.68124 D49 1.29006 -0.00001 0.00000 -0.00004 -0.00004 1.29002 D50 -3.08986 -0.00004 0.00000 -0.00135 -0.00135 -3.09121 D51 -0.51485 0.00003 0.00000 0.00300 0.00300 -0.51184 D52 -3.06171 -0.00001 0.00000 -0.00025 -0.00025 -3.06196 D53 -1.15843 -0.00004 0.00000 -0.00156 -0.00156 -1.16000 D54 1.41657 0.00004 0.00000 0.00279 0.00280 1.41937 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008782 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-7.338410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772441 -0.743774 -0.415505 2 6 0 0.755776 0.715139 -0.465593 3 6 0 1.932247 1.429134 0.013972 4 6 0 3.024261 0.767107 0.466808 5 6 0 3.040521 -0.679906 0.517097 6 6 0 1.963943 -1.396102 0.112212 7 6 0 -0.382281 -1.448818 -0.655789 8 6 0 -0.414709 1.375955 -0.751895 9 1 0 1.902247 2.517998 -0.022658 10 1 0 3.912888 1.297115 0.808158 11 1 0 3.940556 -1.164870 0.893692 12 1 0 1.958167 -2.485264 0.151831 13 1 0 -1.130571 -1.160908 -1.388230 14 1 0 -1.157127 1.022407 -1.461037 15 1 0 -0.470361 -2.493318 -0.379632 16 1 0 -0.525835 2.434793 -0.547838 17 16 0 -1.624582 -0.002418 0.747499 18 8 0 -1.140252 0.048808 2.085529 19 8 0 -2.974936 -0.033094 0.291160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459868 0.000000 3 C 2.500225 1.457345 0.000000 4 C 2.851654 2.453182 1.354930 0.000000 5 C 2.453164 2.851648 2.435048 1.447979 0.000000 6 C 1.457289 2.500173 2.827121 2.435054 1.354950 7 C 1.374121 2.452358 3.753429 4.216050 3.698981 8 C 2.452699 1.374293 2.469329 3.698980 4.216103 9 H 3.474182 2.181946 1.089893 2.136378 3.437091 10 H 3.940176 3.453766 2.138013 1.089535 2.180448 11 H 3.453733 3.940167 3.396479 2.180450 1.089530 12 H 2.181881 3.474124 3.916911 3.437105 2.136405 13 H 2.177533 2.815869 4.249158 4.941765 4.610819 14 H 2.817049 2.178191 3.447507 4.611483 4.942786 15 H 2.146334 3.435840 4.616609 4.853784 4.052021 16 H 3.436033 2.146276 2.714617 4.051403 4.853281 17 S 2.765485 2.766331 3.903644 4.720455 4.719668 18 O 3.246807 3.247637 3.954352 4.525415 4.524364 19 O 3.879082 3.879528 5.127903 6.054878 6.054349 6 7 8 9 10 6 C 0.000000 7 C 2.469285 0.000000 8 C 3.753527 2.826593 0.000000 9 H 3.916909 4.621207 2.684089 0.000000 10 H 3.396491 5.303939 4.600878 2.494692 0.000000 11 H 2.138032 4.600917 5.303969 4.307891 2.463627 12 H 1.089898 2.684057 4.621285 5.006616 4.307911 13 H 3.447123 1.085956 2.711651 4.959548 6.025154 14 H 4.250338 2.712152 1.085846 3.696686 5.561453 15 H 2.715074 1.083974 3.887537 5.556076 5.915327 16 H 4.616321 3.887763 1.084033 2.485622 4.778629 17 S 3.901724 2.367404 2.368942 4.402744 5.688237 18 O 3.951933 3.214379 3.215385 4.449511 5.359494 19 O 5.126630 3.102072 3.102925 5.513026 7.034121 11 12 13 14 15 11 H 0.000000 12 H 2.494727 0.000000 13 H 5.560891 3.696756 0.000000 14 H 6.026218 4.960862 2.184690 0.000000 15 H 4.779363 2.486013 1.796793 3.741845 0.000000 16 H 5.914747 5.555787 3.741795 1.796468 4.931293 17 S 5.687128 4.399481 2.479412 2.479196 2.967698 18 O 5.357995 4.445325 3.678384 3.677813 3.603911 19 O 7.033349 5.510722 2.737516 2.736550 3.574292 16 17 18 19 16 H 0.000000 17 S 2.970715 0.000000 18 O 3.606252 1.423911 0.000000 19 O 3.576658 1.425708 2.567593 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655758 0.728855 -0.646410 2 6 0 -0.656391 -0.731011 -0.644498 3 6 0 -1.802487 -1.413390 -0.057404 4 6 0 -2.853321 -0.722676 0.447074 5 6 0 -2.852381 0.725301 0.445765 6 6 0 -1.800597 1.413730 -0.059909 7 6 0 0.485553 1.411064 -0.993118 8 6 0 0.484551 -1.415525 -0.988553 9 1 0 -1.785388 -2.503148 -0.056465 10 1 0 -3.720400 -1.229553 0.869372 11 1 0 -3.718806 1.234072 0.867117 12 1 0 -1.781796 2.503465 -0.060405 13 1 0 1.177203 1.088358 -1.765634 14 1 0 1.178020 -1.096327 -1.760742 15 1 0 0.602825 2.463603 -0.762013 16 1 0 0.599940 -2.467683 -0.754511 17 16 0 1.810738 0.000786 0.370555 18 8 0 1.422194 0.002993 1.740427 19 8 0 3.125504 -0.000923 -0.180836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050912 0.7011255 0.6546513 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 337.7107840962 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000790 0.000018 0.000203 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) = 0.400192977503E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.000112975 0.000080577 0.000083690 2 6 -0.000074161 0.000070194 -0.000004485 3 6 0.000039281 -0.000018237 0.000008952 4 6 -0.000030384 0.000025369 -0.000022289 5 6 -0.000051986 -0.000036986 -0.000002558 6 6 0.000081230 0.000008787 0.000001993 7 6 -0.000126759 -0.000064120 -0.000075790 8 6 0.000094340 -0.000019945 -0.000017544 9 1 0.000001096 -0.000001829 0.000001287 10 1 -0.000001497 0.000002668 -0.000004207 11 1 -0.000006454 -0.000003401 0.000006413 12 1 0.000012801 0.000001278 -0.000014200 13 1 -0.000018342 -0.000028905 0.000011129 14 1 0.000012261 -0.000015965 -0.000004224 15 1 0.000002664 -0.000019094 -0.000012973 16 1 -0.000010277 -0.000015711 0.000008694 17 16 -0.000040197 0.000060060 0.000027403 18 8 0.000011726 -0.000013113 0.000009313 19 8 -0.000008318 -0.000011626 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126759 RMS 0.000041203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160878 RMS 0.000021513 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03370 0.00462 0.00672 0.00826 0.01124 Eigenvalues --- 0.01238 0.01363 0.01848 0.01987 0.02336 Eigenvalues --- 0.02442 0.02658 0.02772 0.02858 0.02978 Eigenvalues --- 0.03615 0.03731 0.03837 0.03875 0.04942 Eigenvalues --- 0.05318 0.05881 0.06036 0.07230 0.10192 Eigenvalues --- 0.10909 0.11060 0.11275 0.11676 0.12238 Eigenvalues --- 0.15084 0.15485 0.16174 0.25597 0.25659 Eigenvalues --- 0.26241 0.26347 0.26904 0.27281 0.27730 Eigenvalues --- 0.28134 0.33072 0.38104 0.41767 0.49186 Eigenvalues --- 0.49328 0.51465 0.52717 0.53650 0.54045 Eigenvalues --- 0.71654 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 D19 1 -0.55900 -0.55425 0.25732 0.23620 -0.23416 D22 A23 A31 A29 D42 1 -0.19708 0.13484 0.13306 0.11696 0.09560 RFO step: Lambda0=2.867588221D-08 Lambda=-3.09482760D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035633 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75875 0.00001 0.00000 -0.00004 -0.00004 2.75871 R2 2.75388 0.00003 0.00000 -0.00003 -0.00003 2.75385 R3 2.59671 0.00016 0.00000 0.00053 0.00053 2.59725 R4 2.75398 0.00000 0.00000 -0.00002 -0.00002 2.75397 R5 2.59704 -0.00007 0.00000 -0.00019 -0.00019 2.59685 R6 2.56045 -0.00004 0.00000 -0.00003 -0.00003 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00003 0.00003 2.73632 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56049 -0.00006 0.00000 -0.00007 -0.00007 2.56042 R11 2.05891 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05216 0.00000 0.00000 -0.00008 -0.00008 2.05208 R14 2.04841 0.00001 0.00000 0.00004 0.00004 2.04846 R15 4.47375 0.00004 0.00000 0.00031 0.00031 4.47405 R16 2.05195 0.00000 0.00000 0.00004 0.00004 2.05199 R17 2.04853 -0.00001 0.00000 0.00001 0.00001 2.04854 R18 4.47665 0.00002 0.00000 -0.00067 -0.00067 4.47598 R19 2.69080 0.00001 0.00000 0.00004 0.00004 2.69085 R20 2.69420 0.00001 0.00000 0.00002 0.00002 2.69422 A1 2.05906 0.00000 0.00000 0.00016 0.00015 2.05922 A2 2.09112 -0.00002 0.00000 -0.00024 -0.00024 2.09087 A3 2.11849 0.00002 0.00000 0.00021 0.00021 2.11870 A4 2.05907 -0.00002 0.00000 -0.00008 -0.00008 2.05899 A5 2.09139 0.00001 0.00000 -0.00008 -0.00008 2.09131 A6 2.11827 0.00001 0.00000 0.00017 0.00017 2.11843 A7 2.11908 0.00000 0.00000 -0.00001 -0.00001 2.11907 A8 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A9 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11947 A10 2.10475 0.00001 0.00000 0.00004 0.00004 2.10479 A11 2.12276 -0.00001 0.00000 -0.00004 -0.00004 2.12272 A12 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A13 2.10473 0.00001 0.00000 0.00002 0.00002 2.10475 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12277 -0.00001 0.00000 -0.00003 -0.00003 2.12274 A16 2.11910 -0.00001 0.00000 -0.00010 -0.00010 2.11899 A17 2.04447 0.00001 0.00000 0.00006 0.00006 2.04454 A18 2.11948 0.00000 0.00000 0.00004 0.00004 2.11952 A19 2.16633 0.00001 0.00000 0.00037 0.00037 2.16670 A20 2.11547 0.00000 0.00000 0.00000 0.00000 2.11547 A21 1.59464 -0.00002 0.00000 -0.00023 -0.00023 1.59441 A22 1.95121 -0.00001 0.00000 -0.00045 -0.00045 1.95076 A23 1.44670 0.00000 0.00000 0.00037 0.00037 1.44707 A24 1.97693 0.00002 0.00000 0.00022 0.00022 1.97715 A25 2.16738 0.00001 0.00000 0.00000 0.00000 2.16738 A26 2.11503 -0.00001 0.00000 -0.00012 -0.00012 2.11491 A27 1.59415 0.00002 0.00000 0.00026 0.00026 1.59441 A28 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A29 1.44518 -0.00001 0.00000 0.00039 0.00039 1.44557 A30 1.97886 -0.00002 0.00000 -0.00040 -0.00040 1.97846 A31 1.27898 0.00000 0.00000 -0.00011 -0.00011 1.27888 A32 1.98285 0.00001 0.00000 0.00002 0.00002 1.98287 A33 1.86936 -0.00002 0.00000 -0.00058 -0.00058 1.86877 A34 1.98244 -0.00001 0.00000 -0.00013 -0.00013 1.98231 A35 1.86885 0.00002 0.00000 0.00095 0.00095 1.86980 A36 2.24428 0.00000 0.00000 -0.00012 -0.00012 2.24415 D1 0.00106 -0.00001 0.00000 -0.00011 -0.00011 0.00095 D2 -2.96117 -0.00001 0.00000 -0.00016 -0.00016 -2.96133 D3 2.96298 0.00001 0.00000 0.00066 0.00066 2.96364 D4 0.00075 0.00000 0.00000 0.00061 0.00061 0.00136 D5 -0.02662 0.00001 0.00000 0.00053 0.00053 -0.02608 D6 3.13211 0.00001 0.00000 0.00060 0.00060 3.13271 D7 -2.98557 0.00001 0.00000 -0.00020 -0.00020 -2.98577 D8 0.17316 0.00000 0.00000 -0.00013 -0.00013 0.17303 D9 0.64302 -0.00001 0.00000 -0.00015 -0.00015 0.64288 D10 -2.86142 -0.00001 0.00000 -0.00052 -0.00052 -2.86194 D11 -0.79398 0.00000 0.00000 -0.00041 -0.00041 -0.79439 D12 -2.68451 0.00000 0.00000 0.00064 0.00064 -2.68387 D13 0.09424 0.00000 0.00000 0.00027 0.00027 0.09450 D14 2.16168 0.00001 0.00000 0.00038 0.00038 2.16205 D15 0.02494 0.00000 0.00000 -0.00021 -0.00021 0.02473 D16 -3.13379 0.00000 0.00000 -0.00018 -0.00018 -3.13397 D17 2.98426 0.00001 0.00000 -0.00018 -0.00018 2.98408 D18 -0.17446 0.00001 0.00000 -0.00015 -0.00015 -0.17462 D19 -0.64238 0.00000 0.00000 -0.00076 -0.00076 -0.64314 D20 2.86167 -0.00001 0.00000 -0.00046 -0.00046 2.86121 D21 0.79238 0.00001 0.00000 -0.00011 -0.00011 0.79226 D22 2.68480 -0.00001 0.00000 -0.00078 -0.00078 2.68402 D23 -0.09434 -0.00001 0.00000 -0.00048 -0.00048 -0.09482 D24 -2.16363 0.00000 0.00000 -0.00014 -0.00014 -2.16377 D25 -0.02612 0.00000 0.00000 0.00013 0.00013 -0.02599 D26 3.12072 0.00000 0.00000 0.00012 0.00012 3.12084 D27 3.13335 0.00000 0.00000 0.00010 0.00010 3.13344 D28 -0.00300 0.00000 0.00000 0.00009 0.00009 -0.00291 D29 -0.00006 0.00000 0.00000 0.00029 0.00029 0.00023 D30 -3.13657 0.00000 0.00000 0.00016 0.00016 -3.13641 D31 3.13649 0.00001 0.00000 0.00030 0.00030 3.13679 D32 -0.00003 0.00000 0.00000 0.00017 0.00017 0.00014 D33 0.02677 -0.00001 0.00000 -0.00063 -0.00063 0.02615 D34 -3.13269 -0.00001 0.00000 -0.00070 -0.00070 -3.13339 D35 -3.12009 -0.00001 0.00000 -0.00049 -0.00049 -3.12059 D36 0.00362 -0.00001 0.00000 -0.00057 -0.00057 0.00306 D37 0.87981 -0.00002 0.00000 0.00028 0.00028 0.88009 D38 -1.02162 0.00000 0.00000 0.00047 0.00047 -1.02116 D39 2.68100 0.00001 0.00000 0.00141 0.00141 2.68241 D40 -1.28838 -0.00003 0.00000 -0.00010 -0.00010 -1.28847 D41 3.09338 -0.00001 0.00000 0.00009 0.00009 3.09346 D42 0.51282 -0.00001 0.00000 0.00103 0.00103 0.51385 D43 3.06251 -0.00001 0.00000 0.00023 0.00023 3.06275 D44 1.16108 0.00000 0.00000 0.00042 0.00042 1.16150 D45 -1.41948 0.00001 0.00000 0.00136 0.00136 -1.41811 D46 -0.87938 -0.00003 0.00000 -0.00020 -0.00020 -0.87958 D47 1.02258 -0.00002 0.00000 -0.00020 -0.00020 1.02238 D48 -2.68124 0.00000 0.00000 0.00067 0.00067 -2.68057 D49 1.29002 -0.00002 0.00000 -0.00026 -0.00026 1.28976 D50 -3.09121 -0.00001 0.00000 -0.00025 -0.00025 -3.09146 D51 -0.51184 0.00000 0.00000 0.00062 0.00062 -0.51123 D52 -3.06196 -0.00002 0.00000 -0.00008 -0.00008 -3.06203 D53 -1.16000 -0.00001 0.00000 -0.00007 -0.00007 -1.16007 D54 1.41937 0.00000 0.00000 0.00080 0.00080 1.42017 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002047 0.001800 NO RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.403931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772465 -0.743676 -0.415129 2 6 0 0.755792 0.715206 -0.465464 3 6 0 1.932392 1.429173 0.013801 4 6 0 3.024320 0.767120 0.466757 5 6 0 3.040473 -0.679901 0.517351 6 6 0 1.964006 -1.396115 0.112323 7 6 0 -0.382528 -1.448644 -0.655957 8 6 0 -0.414695 1.375827 -0.751722 9 1 0 1.902558 2.518030 -0.023123 10 1 0 3.912991 1.297135 0.807981 11 1 0 3.940412 -1.164859 0.894187 12 1 0 1.958373 -2.485285 0.151555 13 1 0 -1.130645 -1.160910 -1.388582 14 1 0 -1.156873 1.022426 -1.461218 15 1 0 -0.470803 -2.493244 -0.380159 16 1 0 -0.525903 2.434615 -0.547414 17 16 0 -1.624661 -0.002016 0.747522 18 8 0 -1.140162 0.049278 2.085512 19 8 0 -2.975119 -0.034177 0.291561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500137 1.457337 0.000000 4 C 2.851505 2.453151 1.354913 0.000000 5 C 2.453049 2.851669 2.435077 1.447996 0.000000 6 C 1.457276 2.500259 2.827182 2.435052 1.354914 7 C 1.374403 2.452408 3.753566 4.216243 3.699263 8 C 2.452537 1.374192 2.469350 3.698924 4.216011 9 H 3.474120 2.181951 1.089892 2.136356 3.437110 10 H 3.940027 3.453724 2.137973 1.089535 2.180464 11 H 3.453635 3.940191 3.396502 2.180474 1.089532 12 H 2.181905 3.474199 3.916968 3.437112 2.136390 13 H 2.177963 2.816133 4.249401 4.941996 4.611093 14 H 2.817049 2.178118 3.447417 4.611360 4.942708 15 H 2.146608 3.435981 4.616916 4.854187 4.052505 16 H 3.435811 2.146119 2.714607 4.051317 4.853141 17 S 2.765507 2.766279 3.903751 4.720532 4.719744 18 O 3.246556 3.247396 3.954325 4.525326 4.524217 19 O 3.879070 3.879995 5.128568 6.055249 6.054361 6 7 8 9 10 6 C 0.000000 7 C 2.469662 0.000000 8 C 3.753459 2.826277 0.000000 9 H 3.916970 4.621320 2.684240 0.000000 10 H 3.396480 5.304139 4.600841 2.494627 0.000000 11 H 2.137984 4.601227 5.303872 4.307898 2.463655 12 H 1.089891 2.684495 4.621207 5.006675 4.307915 13 H 3.447449 1.085915 2.711681 4.959778 6.025375 14 H 4.250324 2.711870 1.085866 3.696629 5.561318 15 H 2.715608 1.083996 3.887277 5.556365 5.915767 16 H 4.616210 3.887421 1.084039 2.485812 4.778571 17 S 3.901989 2.367568 2.368587 4.402931 5.688325 18 O 3.952024 3.214566 3.214955 4.449632 5.359439 19 O 5.126593 3.101619 3.103599 5.514030 7.034568 11 12 13 14 15 11 H 0.000000 12 H 2.494696 0.000000 13 H 5.561176 3.697029 0.000000 14 H 6.026148 4.960830 2.184701 0.000000 15 H 4.779894 2.486701 1.796503 3.741566 0.000000 16 H 5.914592 5.555683 3.741802 1.796508 4.931005 17 S 5.687157 4.399992 2.479925 2.479282 2.968041 18 O 5.357762 4.445798 3.678856 3.677851 3.604441 19 O 7.033219 5.510615 2.737607 2.737639 3.573488 16 17 18 19 16 H 0.000000 17 S 2.970068 0.000000 18 O 3.605475 1.423934 0.000000 19 O 3.577356 1.425718 2.567546 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655733 0.729016 -0.645910 2 6 0 -0.656477 -0.730829 -0.644621 3 6 0 -1.802767 -1.413261 -0.057988 4 6 0 -2.853455 -0.722575 0.446787 5 6 0 -2.852286 0.725420 0.446148 6 6 0 -1.800578 1.413920 -0.059491 7 6 0 0.485854 1.411135 -0.993006 8 6 0 0.484421 -1.415139 -0.988824 9 1 0 -1.785931 -2.503022 -0.057613 10 1 0 -3.720620 -1.229510 0.868838 11 1 0 -3.718560 1.234144 0.867871 12 1 0 -1.781871 2.503651 -0.060081 13 1 0 1.177293 1.088752 -1.765789 14 1 0 1.177642 -1.095945 -1.761265 15 1 0 0.603372 2.463692 -0.762006 16 1 0 0.599839 -2.467307 -0.754810 17 16 0 1.810793 0.000194 0.370504 18 8 0 1.422085 0.002007 1.740355 19 8 0 3.125700 0.000032 -0.180578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052040 0.7010911 0.6546259 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 337.7088086993 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000164 0.000005 0.000027 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400188494910E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000120212 -0.000057686 -0.000063482 2 6 0.000073361 -0.000045900 0.000047104 3 6 0.000006562 -0.000003648 0.000012367 4 6 -0.000007137 -0.000002647 0.000003227 5 6 -0.000003275 0.000007516 0.000004705 6 6 -0.000009858 0.000000316 -0.000010976 7 6 0.000094439 0.000030764 0.000038036 8 6 -0.000055904 0.000070483 -0.000029570 9 1 -0.000000598 -0.000000575 0.000000510 10 1 0.000001969 -0.000000384 -0.000005449 11 1 0.000000016 -0.000000009 -0.000000418 12 1 0.000001576 0.000000511 -0.000002291 13 1 -0.000002506 0.000014756 0.000019965 14 1 0.000010697 -0.000018822 0.000004705 15 1 0.000023122 0.000003729 0.000006628 16 1 -0.000014662 -0.000003583 -0.000003807 17 16 -0.000003789 -0.000000033 -0.000016741 18 8 0.000005868 -0.000005650 -0.000004055 19 8 0.000000332 0.000010863 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120212 RMS 0.000031025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124784 RMS 0.000016369 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03501 0.00164 0.00681 0.00867 0.01112 Eigenvalues --- 0.01194 0.01283 0.01867 0.02026 0.02246 Eigenvalues --- 0.02368 0.02638 0.02762 0.02840 0.02981 Eigenvalues --- 0.03593 0.03695 0.03822 0.04195 0.04753 Eigenvalues --- 0.05296 0.05909 0.06038 0.07265 0.10186 Eigenvalues --- 0.10909 0.11067 0.11273 0.11683 0.12293 Eigenvalues --- 0.15088 0.15486 0.16208 0.25598 0.25662 Eigenvalues --- 0.26262 0.26348 0.26917 0.27323 0.27730 Eigenvalues --- 0.28134 0.33141 0.38218 0.42498 0.49258 Eigenvalues --- 0.49438 0.51465 0.52868 0.53666 0.54364 Eigenvalues --- 0.71667 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.56837 -0.55139 0.25352 -0.23324 0.22623 D22 A31 A23 A29 D42 1 -0.19380 0.13868 0.12109 0.11366 0.10681 RFO step: Lambda0=5.125268092D-10 Lambda=-2.61121687D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090723 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 0.00005 0.00005 2.75876 R2 2.75385 -0.00001 0.00000 0.00008 0.00008 2.75393 R3 2.59725 -0.00012 0.00000 -0.00065 -0.00065 2.59660 R4 2.75397 0.00000 0.00000 -0.00008 -0.00008 2.75389 R5 2.59685 0.00007 0.00000 0.00046 0.00046 2.59731 R6 2.56041 -0.00001 0.00000 -0.00004 -0.00004 2.56038 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 -0.00001 0.00000 -0.00004 -0.00004 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00003 -0.00003 2.56039 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05208 -0.00001 0.00000 0.00001 0.00001 2.05209 R14 2.04846 0.00000 0.00000 -0.00007 -0.00007 2.04839 R15 4.47405 -0.00001 0.00000 0.00120 0.00120 4.47525 R16 2.05199 0.00000 0.00000 -0.00002 -0.00002 2.05197 R17 2.04854 0.00000 0.00000 -0.00010 -0.00010 2.04844 R18 4.47598 -0.00001 0.00000 -0.00120 -0.00120 4.47478 R19 2.69085 0.00000 0.00000 0.00002 0.00002 2.69086 R20 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69420 A1 2.05922 -0.00001 0.00000 -0.00020 -0.00020 2.05902 A2 2.09087 0.00003 0.00000 0.00043 0.00043 2.09130 A3 2.11870 -0.00003 0.00000 -0.00026 -0.00026 2.11844 A4 2.05899 0.00001 0.00000 0.00015 0.00015 2.05913 A5 2.09131 -0.00002 0.00000 -0.00015 -0.00015 2.09117 A6 2.11843 0.00001 0.00000 0.00000 0.00000 2.11844 A7 2.11907 0.00000 0.00000 -0.00001 -0.00001 2.11905 A8 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04451 A9 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10479 0.00000 0.00000 -0.00003 -0.00003 2.10475 A11 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A12 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A13 2.10475 0.00000 0.00000 0.00003 0.00003 2.10478 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A15 2.12274 0.00000 0.00000 -0.00002 -0.00002 2.12272 A16 2.11899 0.00000 0.00000 0.00008 0.00008 2.11908 A17 2.04454 0.00000 0.00000 -0.00003 -0.00003 2.04450 A18 2.11952 0.00000 0.00000 -0.00005 -0.00005 2.11947 A19 2.16670 0.00000 0.00000 -0.00031 -0.00031 2.16639 A20 2.11547 -0.00001 0.00000 0.00013 0.00013 2.11559 A21 1.59441 0.00001 0.00000 -0.00018 -0.00018 1.59423 A22 1.95076 0.00001 0.00000 0.00042 0.00042 1.95119 A23 1.44707 -0.00002 0.00000 -0.00130 -0.00130 1.44577 A24 1.97715 0.00001 0.00000 0.00069 0.00069 1.97784 A25 2.16738 -0.00002 0.00000 -0.00079 -0.00079 2.16660 A26 2.11491 0.00002 0.00000 0.00029 0.00029 2.11519 A27 1.59441 -0.00002 0.00000 -0.00004 -0.00004 1.59437 A28 1.95078 0.00000 0.00000 0.00047 0.00047 1.95125 A29 1.44557 0.00001 0.00000 0.00054 0.00054 1.44611 A30 1.97846 0.00000 0.00000 -0.00063 -0.00063 1.97783 A31 1.27888 0.00001 0.00000 0.00017 0.00017 1.27904 A32 1.98287 -0.00001 0.00000 0.00005 0.00005 1.98292 A33 1.86877 0.00001 0.00000 -0.00105 -0.00105 1.86772 A34 1.98231 0.00000 0.00000 -0.00101 -0.00101 1.98130 A35 1.86980 0.00000 0.00000 0.00182 0.00182 1.87161 A36 2.24415 0.00000 0.00000 0.00008 0.00008 2.24424 D1 0.00095 0.00000 0.00000 -0.00060 -0.00060 0.00035 D2 -2.96133 -0.00001 0.00000 -0.00063 -0.00063 -2.96196 D3 2.96364 -0.00001 0.00000 -0.00081 -0.00081 2.96283 D4 0.00136 -0.00002 0.00000 -0.00084 -0.00084 0.00052 D5 -0.02608 0.00000 0.00000 0.00094 0.00094 -0.02514 D6 3.13271 0.00000 0.00000 0.00093 0.00093 3.13365 D7 -2.98577 0.00001 0.00000 0.00108 0.00108 -2.98469 D8 0.17303 0.00000 0.00000 0.00107 0.00107 0.17410 D9 0.64288 0.00000 0.00000 -0.00078 -0.00078 0.64210 D10 -2.86194 0.00000 0.00000 0.00014 0.00014 -2.86180 D11 -0.79439 0.00002 0.00000 0.00090 0.00090 -0.79349 D12 -2.68387 -0.00001 0.00000 -0.00098 -0.00098 -2.68485 D13 0.09450 0.00000 0.00000 -0.00006 -0.00006 0.09444 D14 2.16205 0.00001 0.00000 0.00069 0.00069 2.16274 D15 0.02473 0.00000 0.00000 0.00009 0.00009 0.02482 D16 -3.13397 0.00000 0.00000 -0.00014 -0.00014 -3.13410 D17 2.98408 0.00001 0.00000 0.00010 0.00010 2.98418 D18 -0.17462 0.00000 0.00000 -0.00012 -0.00012 -0.17474 D19 -0.64314 0.00001 0.00000 0.00001 0.00001 -0.64313 D20 2.86121 0.00000 0.00000 0.00000 0.00000 2.86121 D21 0.79226 0.00001 0.00000 0.00070 0.00070 0.79296 D22 2.68402 0.00001 0.00000 -0.00004 -0.00004 2.68398 D23 -0.09482 -0.00001 0.00000 -0.00004 -0.00004 -0.09486 D24 -2.16377 0.00000 0.00000 0.00065 0.00065 -2.16312 D25 -0.02599 0.00000 0.00000 0.00014 0.00014 -0.02585 D26 3.12084 0.00000 0.00000 -0.00028 -0.00028 3.12056 D27 3.13344 0.00000 0.00000 0.00037 0.00037 3.13381 D28 -0.00291 0.00000 0.00000 -0.00005 -0.00005 -0.00296 D29 0.00023 0.00000 0.00000 0.00019 0.00019 0.00042 D30 -3.13641 0.00000 0.00000 0.00013 0.00013 -3.13628 D31 3.13679 0.00000 0.00000 0.00059 0.00059 3.13738 D32 0.00014 0.00000 0.00000 0.00053 0.00053 0.00068 D33 0.02615 0.00000 0.00000 -0.00074 -0.00074 0.02541 D34 -3.13339 0.00000 0.00000 -0.00073 -0.00073 -3.13412 D35 -3.12059 0.00000 0.00000 -0.00068 -0.00068 -3.12127 D36 0.00306 0.00000 0.00000 -0.00067 -0.00067 0.00239 D37 0.88009 0.00000 0.00000 -0.00026 -0.00026 0.87983 D38 -1.02116 0.00000 0.00000 0.00081 0.00081 -1.02035 D39 2.68241 0.00000 0.00000 0.00198 0.00198 2.68439 D40 -1.28847 0.00000 0.00000 -0.00004 -0.00004 -1.28852 D41 3.09346 0.00000 0.00000 0.00102 0.00102 3.09449 D42 0.51385 0.00000 0.00000 0.00219 0.00219 0.51604 D43 3.06275 0.00000 0.00000 0.00001 0.00001 3.06276 D44 1.16150 -0.00001 0.00000 0.00108 0.00108 1.16258 D45 -1.41811 -0.00001 0.00000 0.00225 0.00225 -1.41587 D46 -0.87958 0.00002 0.00000 0.00003 0.00003 -0.87956 D47 1.02238 0.00001 0.00000 0.00031 0.00031 1.02269 D48 -2.68057 0.00001 0.00000 0.00154 0.00154 -2.67903 D49 1.28976 0.00000 0.00000 -0.00079 -0.00079 1.28896 D50 -3.09146 -0.00001 0.00000 -0.00051 -0.00051 -3.09197 D51 -0.51123 -0.00001 0.00000 0.00072 0.00072 -0.51051 D52 -3.06203 0.00000 0.00000 -0.00007 -0.00007 -3.06210 D53 -1.16007 -0.00001 0.00000 0.00021 0.00021 -1.15985 D54 1.42017 -0.00001 0.00000 0.00145 0.00145 1.42161 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005354 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-1.302537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772293 -0.743747 -0.415474 2 6 0 0.755807 0.715177 -0.465443 3 6 0 1.932215 1.429049 0.014304 4 6 0 3.024031 0.766922 0.467359 5 6 0 3.040239 -0.680097 0.517386 6 6 0 1.964056 -1.396242 0.111528 7 6 0 -0.382344 -1.448818 -0.655753 8 6 0 -0.414809 1.375951 -0.751997 9 1 0 1.902413 2.517910 -0.022540 10 1 0 3.912697 1.296852 0.808723 11 1 0 3.940040 -1.165148 0.894449 12 1 0 1.958802 -2.485451 0.149730 13 1 0 -1.131069 -1.160530 -1.387550 14 1 0 -1.156257 1.022003 -1.461970 15 1 0 -0.470363 -2.493415 -0.380005 16 1 0 -0.526394 2.434630 -0.547614 17 16 0 -1.624540 -0.000869 0.747377 18 8 0 -1.139233 0.052111 2.085018 19 8 0 -2.975192 -0.036306 0.292253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500234 1.457294 0.000000 4 C 2.851638 2.453087 1.354892 0.000000 5 C 2.453132 2.851557 2.435017 1.447975 0.000000 6 C 1.457319 2.500171 2.827143 2.435044 1.354900 7 C 1.374062 2.452444 3.753435 4.215955 3.698819 8 C 2.452668 1.374437 2.469526 3.699104 4.216163 9 H 3.474187 2.181906 1.089891 2.136349 3.437065 10 H 3.940158 3.453665 2.137963 1.089533 2.180457 11 H 3.453708 3.940085 3.396450 2.180452 1.089538 12 H 2.181924 3.474141 3.916932 3.437082 2.136347 13 H 2.177482 2.815823 4.249097 4.941722 4.610792 14 H 2.816440 2.177888 3.447279 4.611094 4.942224 15 H 2.146344 3.435966 4.616664 4.853722 4.051884 16 H 3.436005 2.146465 2.715088 4.051782 4.853517 17 S 2.765664 2.765811 3.902893 4.719865 4.719578 18 O 3.246503 3.245872 3.951912 4.523333 4.523448 19 O 3.878788 3.880616 5.129051 6.055288 6.053971 6 7 8 9 10 6 C 0.000000 7 C 2.469226 0.000000 8 C 3.753629 2.826594 0.000000 9 H 3.916932 4.621255 2.684343 0.000000 10 H 3.396475 5.303845 4.601023 2.494638 0.000000 11 H 2.137962 4.600717 5.304025 4.307866 2.463644 12 H 1.089892 2.684096 4.621425 5.006643 4.307876 13 H 3.447114 1.085922 2.711216 4.959454 6.025107 14 H 4.249725 2.711805 1.085857 3.696642 5.561105 15 H 2.715104 1.083959 3.887603 5.556188 5.915270 16 H 4.616535 3.887623 1.083986 2.486311 4.779092 17 S 3.902486 2.368202 2.367954 4.401866 5.687604 18 O 3.952568 3.215198 3.213409 4.446749 5.357267 19 O 5.126233 3.101091 3.104913 5.514902 7.034704 11 12 13 14 15 11 H 0.000000 12 H 2.494617 0.000000 13 H 5.560907 3.696748 0.000000 14 H 6.025661 4.960182 2.183947 0.000000 15 H 4.779141 2.486267 1.796736 3.741559 0.000000 16 H 5.914980 5.556050 3.741163 1.796744 4.931213 17 S 5.686979 4.401212 2.479162 2.479269 2.969158 18 O 5.357069 4.447739 3.678219 3.677242 3.606027 19 O 7.032593 5.510256 2.736131 2.739679 3.572602 16 17 18 19 16 H 0.000000 17 S 2.968937 0.000000 18 O 3.603154 1.423943 0.000000 19 O 3.578758 1.425711 2.567600 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655609 0.730325 -0.645010 2 6 0 -0.656321 -0.729548 -0.645906 3 6 0 -1.802315 -1.413050 -0.060050 4 6 0 -2.852994 -0.723314 0.445985 5 6 0 -2.852111 0.724660 0.447328 6 6 0 -1.800819 1.414091 -0.057868 7 6 0 0.485587 1.413329 -0.990298 8 6 0 0.484788 -1.413265 -0.991565 9 1 0 -1.785362 -2.502809 -0.061505 10 1 0 -3.720092 -1.231016 0.867249 11 1 0 -3.718314 1.232626 0.870123 12 1 0 -1.782706 2.503832 -0.057546 13 1 0 1.177756 1.091861 -1.762817 14 1 0 1.177239 -1.092085 -1.763862 15 1 0 0.602697 2.465493 -0.757478 16 1 0 0.600719 -2.465720 -0.759350 17 16 0 1.810687 -0.001160 0.370477 18 8 0 1.421081 -0.003491 1.740081 19 8 0 3.125897 0.003118 -0.179848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052025 0.7011955 0.6547018 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 337.7165523908 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000996 0.000038 -0.000046 Ang= -0.11 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) = 0.400209231259E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 0.000184058 0.000090076 0.000035750 2 6 -0.000136315 0.000098023 -0.000017365 3 6 -0.000011919 0.000010007 -0.000013286 4 6 0.000017843 0.000005176 -0.000000409 5 6 0.000004139 -0.000013402 0.000006016 6 6 0.000024969 -0.000005715 0.000007167 7 6 -0.000158768 -0.000030057 -0.000063790 8 6 0.000144022 -0.000102978 0.000008104 9 1 -0.000004167 0.000001879 0.000009149 10 1 -0.000002249 0.000000401 0.000008150 11 1 0.000004972 -0.000000521 -0.000010557 12 1 -0.000004811 -0.000001042 0.000010430 13 1 -0.000025467 -0.000045527 -0.000005208 14 1 -0.000016440 0.000011094 -0.000006971 15 1 -0.000000428 -0.000013190 -0.000002360 16 1 0.000002302 -0.000001639 -0.000007141 17 16 -0.000018317 -0.000054508 0.000050779 18 8 -0.000008305 0.000001430 -0.000002184 19 8 0.000004881 0.000050489 -0.000006273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184058 RMS 0.000050871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195984 RMS 0.000026690 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03538 0.00167 0.00675 0.01065 0.01123 Eigenvalues --- 0.01193 0.01226 0.01740 0.01996 0.02189 Eigenvalues --- 0.02365 0.02607 0.02757 0.02826 0.02980 Eigenvalues --- 0.03551 0.03712 0.03840 0.04303 0.04575 Eigenvalues --- 0.05282 0.05921 0.06046 0.07282 0.10180 Eigenvalues --- 0.10909 0.11067 0.11272 0.11684 0.12323 Eigenvalues --- 0.15088 0.15488 0.16216 0.25598 0.25663 Eigenvalues --- 0.26269 0.26348 0.26931 0.27337 0.27731 Eigenvalues --- 0.28134 0.33153 0.38285 0.42853 0.49265 Eigenvalues --- 0.49498 0.51466 0.52932 0.53675 0.54544 Eigenvalues --- 0.71709 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.57783 -0.54010 0.26007 -0.23728 0.23059 D22 A31 A23 A29 D42 1 -0.19084 0.13559 0.13302 0.10907 0.08874 RFO step: Lambda0=1.095602739D-08 Lambda=-7.64094436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170479 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00000 0.00000 -0.00004 -0.00004 2.75872 R2 2.75393 0.00003 0.00000 -0.00003 -0.00003 2.75391 R3 2.59660 0.00020 0.00000 0.00015 0.00015 2.59675 R4 2.75389 0.00001 0.00000 0.00010 0.00010 2.75398 R5 2.59731 -0.00013 0.00000 -0.00008 -0.00008 2.59723 R6 2.56038 0.00002 0.00000 -0.00001 -0.00001 2.56037 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73628 0.00002 0.00000 0.00001 0.00001 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00000 0.00000 0.00002 0.00002 2.56041 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05960 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05209 0.00001 0.00000 0.00000 0.00000 2.05209 R14 2.04839 0.00001 0.00000 0.00013 0.00013 2.04851 R15 4.47525 0.00002 0.00000 -0.00287 -0.00287 4.47238 R16 2.05197 0.00001 0.00000 -0.00005 -0.00005 2.05193 R17 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R18 4.47478 0.00002 0.00000 0.00251 0.00251 4.47729 R19 2.69086 0.00000 0.00000 -0.00005 -0.00005 2.69082 R20 2.69420 0.00000 0.00000 0.00004 0.00004 2.69424 A1 2.05902 0.00001 0.00000 0.00003 0.00003 2.05905 A2 2.09130 -0.00005 0.00000 0.00015 0.00015 2.09146 A3 2.11844 0.00004 0.00000 -0.00015 -0.00015 2.11829 A4 2.05913 -0.00001 0.00000 -0.00004 -0.00004 2.05909 A5 2.09117 0.00003 0.00000 0.00037 0.00037 2.09154 A6 2.11844 -0.00002 0.00000 -0.00017 -0.00017 2.11826 A7 2.11905 0.00000 0.00000 0.00001 0.00001 2.11906 A8 2.04451 0.00000 0.00000 -0.00002 -0.00002 2.04449 A9 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 A10 2.10475 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12274 0.00000 0.00000 0.00001 0.00001 2.12275 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A13 2.10478 0.00000 0.00000 -0.00003 -0.00003 2.10475 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A16 2.11908 0.00000 0.00000 0.00002 0.00002 2.11909 A17 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A18 2.11947 0.00000 0.00000 -0.00004 -0.00004 2.11944 A19 2.16639 0.00001 0.00000 0.00030 0.00030 2.16668 A20 2.11559 0.00001 0.00000 -0.00072 -0.00072 2.11488 A21 1.59423 -0.00001 0.00000 0.00076 0.00076 1.59499 A22 1.95119 -0.00002 0.00000 0.00002 0.00002 1.95120 A23 1.44577 0.00002 0.00000 0.00116 0.00116 1.44693 A24 1.97784 0.00000 0.00000 -0.00064 -0.00064 1.97720 A25 2.16660 0.00003 0.00000 0.00037 0.00037 2.16697 A26 2.11519 -0.00003 0.00000 0.00008 0.00008 2.11527 A27 1.59437 0.00003 0.00000 -0.00041 -0.00041 1.59396 A28 1.95125 0.00000 0.00000 -0.00016 -0.00016 1.95109 A29 1.44611 -0.00001 0.00000 -0.00161 -0.00161 1.44450 A30 1.97783 -0.00001 0.00000 0.00124 0.00124 1.97907 A31 1.27904 -0.00001 0.00000 0.00039 0.00039 1.27943 A32 1.98292 0.00002 0.00000 -0.00034 -0.00034 1.98258 A33 1.86772 0.00001 0.00000 0.00182 0.00182 1.86954 A34 1.98130 0.00000 0.00000 0.00183 0.00183 1.98313 A35 1.87161 -0.00001 0.00000 -0.00372 -0.00372 1.86789 A36 2.24424 0.00000 0.00000 0.00010 0.00010 2.24433 D1 0.00035 0.00000 0.00000 0.00044 0.00044 0.00080 D2 -2.96196 0.00000 0.00000 -0.00052 -0.00052 -2.96248 D3 2.96283 0.00000 0.00000 0.00060 0.00060 2.96343 D4 0.00052 0.00000 0.00000 -0.00036 -0.00036 0.00015 D5 -0.02514 0.00000 0.00000 -0.00086 -0.00086 -0.02600 D6 3.13365 0.00000 0.00000 -0.00086 -0.00086 3.13279 D7 -2.98469 0.00000 0.00000 -0.00105 -0.00105 -2.98574 D8 0.17410 0.00000 0.00000 -0.00105 -0.00105 0.17305 D9 0.64210 0.00000 0.00000 0.00206 0.00206 0.64416 D10 -2.86180 -0.00001 0.00000 0.00066 0.00066 -2.86114 D11 -0.79349 -0.00001 0.00000 0.00016 0.00016 -0.79333 D12 -2.68485 0.00001 0.00000 0.00224 0.00224 -2.68261 D13 0.09444 0.00000 0.00000 0.00084 0.00084 0.09528 D14 2.16274 -0.00001 0.00000 0.00034 0.00034 2.16309 D15 0.02482 0.00000 0.00000 0.00012 0.00012 0.02493 D16 -3.13410 0.00001 0.00000 0.00021 0.00021 -3.13389 D17 2.98418 0.00001 0.00000 0.00116 0.00116 2.98534 D18 -0.17474 0.00001 0.00000 0.00125 0.00125 -0.17349 D19 -0.64313 -0.00001 0.00000 0.00130 0.00130 -0.64183 D20 2.86121 0.00001 0.00000 0.00030 0.00030 2.86152 D21 0.79296 0.00001 0.00000 -0.00096 -0.00096 0.79200 D22 2.68398 -0.00001 0.00000 0.00029 0.00029 2.68427 D23 -0.09486 0.00001 0.00000 -0.00071 -0.00071 -0.09557 D24 -2.16312 0.00001 0.00000 -0.00197 -0.00197 -2.16509 D25 -0.02585 0.00000 0.00000 -0.00031 -0.00031 -0.02616 D26 3.12056 0.00000 0.00000 -0.00007 -0.00007 3.12049 D27 3.13381 0.00000 0.00000 -0.00041 -0.00041 3.13340 D28 -0.00296 0.00000 0.00000 -0.00017 -0.00017 -0.00313 D29 0.00042 0.00000 0.00000 -0.00009 -0.00009 0.00033 D30 -3.13628 0.00000 0.00000 0.00003 0.00003 -3.13625 D31 3.13738 -0.00001 0.00000 -0.00033 -0.00033 3.13705 D32 0.00068 -0.00001 0.00000 -0.00021 -0.00021 0.00047 D33 0.02541 0.00001 0.00000 0.00069 0.00069 0.02609 D34 -3.13412 0.00001 0.00000 0.00069 0.00069 -3.13343 D35 -3.12127 0.00000 0.00000 0.00056 0.00056 -3.12070 D36 0.00239 0.00001 0.00000 0.00057 0.00057 0.00296 D37 0.87983 -0.00001 0.00000 -0.00070 -0.00070 0.87913 D38 -1.02035 0.00000 0.00000 -0.00292 -0.00292 -1.02327 D39 2.68439 -0.00003 0.00000 -0.00503 -0.00503 2.67937 D40 -1.28852 -0.00002 0.00000 -0.00083 -0.00083 -1.28935 D41 3.09449 -0.00001 0.00000 -0.00305 -0.00305 3.09143 D42 0.51604 -0.00004 0.00000 -0.00516 -0.00516 0.51088 D43 3.06276 -0.00001 0.00000 -0.00131 -0.00131 3.06145 D44 1.16258 0.00000 0.00000 -0.00353 -0.00353 1.15905 D45 -1.41587 -0.00002 0.00000 -0.00564 -0.00564 -1.42150 D46 -0.87956 -0.00003 0.00000 0.00064 0.00064 -0.87892 D47 1.02269 -0.00002 0.00000 0.00010 0.00010 1.02279 D48 -2.67903 -0.00004 0.00000 -0.00228 -0.00228 -2.68131 D49 1.28896 0.00000 0.00000 0.00116 0.00116 1.29013 D50 -3.09197 0.00001 0.00000 0.00062 0.00062 -3.09135 D51 -0.51051 -0.00001 0.00000 -0.00176 -0.00176 -0.51227 D52 -3.06210 -0.00001 0.00000 0.00036 0.00036 -3.06174 D53 -1.15985 0.00000 0.00000 -0.00018 -0.00018 -1.16003 D54 1.42161 -0.00002 0.00000 -0.00257 -0.00257 1.41905 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008575 0.001800 NO RMS Displacement 0.001704 0.001200 NO Predicted change in Energy=-3.767667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772204 -0.743537 -0.414640 2 6 0 0.755683 0.715363 -0.464689 3 6 0 1.932514 1.429235 0.014179 4 6 0 3.024689 0.767095 0.466337 5 6 0 3.040805 -0.679920 0.516648 6 6 0 1.964102 -1.396011 0.112042 7 6 0 -0.382416 -1.448865 -0.654712 8 6 0 -0.414610 1.376516 -0.751496 9 1 0 1.902633 2.518097 -0.022512 10 1 0 3.913652 1.297008 0.806963 11 1 0 3.940896 -1.164983 0.892983 12 1 0 1.958545 -2.485193 0.151074 13 1 0 -1.130588 -1.162027 -1.387641 14 1 0 -1.156755 1.022582 -1.460710 15 1 0 -0.469717 -2.493341 -0.378012 16 1 0 -0.525879 2.435282 -0.547398 17 16 0 -1.625439 -0.002661 0.746923 18 8 0 -1.142658 0.047574 2.085557 19 8 0 -2.975267 -0.032229 0.288888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459852 0.000000 3 C 2.500228 1.457346 0.000000 4 C 2.851635 2.453136 1.354889 0.000000 5 C 2.453140 2.851599 2.435019 1.447978 0.000000 6 C 1.457305 2.500160 2.827117 2.435035 1.354910 7 C 1.374143 2.452603 3.753634 4.216112 3.698892 8 C 2.452881 1.374397 2.469418 3.699094 4.216279 9 H 3.474175 2.181940 1.089890 2.136350 3.437068 10 H 3.940156 3.453719 2.137966 1.089536 2.180455 11 H 3.453709 3.940122 3.396449 2.180456 1.089532 12 H 2.181926 3.474133 3.916907 3.437067 2.136338 13 H 2.177723 2.816815 4.249979 4.942172 4.610776 14 H 2.816792 2.178040 3.447353 4.611210 4.942465 15 H 2.146049 3.435826 4.616398 4.853272 4.051256 16 H 3.436209 2.146477 2.714995 4.051795 4.853649 17 S 2.765288 2.766460 3.904646 4.721752 4.720756 18 O 3.247082 3.248600 3.956802 4.528396 4.526818 19 O 3.878718 3.879016 5.128124 6.055567 6.055122 6 7 8 9 10 6 C 0.000000 7 C 2.469181 0.000000 8 C 3.753782 2.827221 0.000000 9 H 3.916903 4.621462 2.684072 0.000000 10 H 3.396470 5.304009 4.600975 2.494651 0.000000 11 H 2.137980 4.600759 5.304146 4.307868 2.463644 12 H 1.089895 2.683909 4.621611 5.006612 4.307862 13 H 3.446869 1.085920 2.713209 4.960576 6.025569 14 H 4.250046 2.712431 1.085832 3.696597 5.561175 15 H 2.714362 1.084027 3.888228 5.555982 5.914798 16 H 4.616674 3.888277 1.083985 2.485968 4.779058 17 S 3.902474 2.366683 2.369281 4.403809 5.689839 18 O 3.953563 3.213467 3.216366 4.452105 5.363036 19 O 5.127236 3.101631 3.102245 5.513170 7.035089 11 12 13 14 15 11 H 0.000000 12 H 2.494614 0.000000 13 H 5.560683 3.696100 0.000000 14 H 6.025891 4.960587 2.185987 0.000000 15 H 4.778439 2.485248 1.796802 3.742455 0.000000 16 H 5.915124 5.556195 3.743302 1.796626 4.931853 17 S 5.688270 4.400334 2.478985 2.478796 2.967265 18 O 5.360509 4.446863 3.677823 3.677887 3.602537 19 O 7.034301 5.511672 2.736793 2.735088 3.574858 16 17 18 19 16 H 0.000000 17 S 2.971172 0.000000 18 O 3.607495 1.423918 0.000000 19 O 3.575960 1.425731 2.567654 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655711 0.728192 -0.645969 2 6 0 -0.656502 -0.731656 -0.642957 3 6 0 -1.803060 -1.413497 -0.056138 4 6 0 -2.854135 -0.722317 0.447089 5 6 0 -2.853032 0.725659 0.444750 6 6 0 -1.801057 1.413615 -0.061062 7 6 0 0.485553 1.410430 -0.992867 8 6 0 0.484229 -1.416784 -0.986905 9 1 0 -1.786098 -2.503253 -0.054466 10 1 0 -3.721639 -1.228807 0.868981 11 1 0 -3.719559 1.234833 0.865407 12 1 0 -1.782502 2.503351 -0.062911 13 1 0 1.177117 1.088215 -1.765613 14 1 0 1.177490 -1.097763 -1.759334 15 1 0 0.602080 2.463140 -0.761915 16 1 0 0.599734 -2.468703 -0.752067 17 16 0 1.811215 0.001246 0.370220 18 8 0 1.424158 0.005438 1.740517 19 8 0 3.125371 -0.002037 -0.182675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055976 0.7009317 0.6543828 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 337.6997745374 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001585 -0.000119 0.000030 Ang= 0.18 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) = 0.400212421505E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000198496 0.000134447 0.000035239 2 6 -0.000120852 0.000103633 -0.000075869 3 6 -0.000029953 -0.000003329 0.000008573 4 6 0.000013400 -0.000004641 0.000006219 5 6 -0.000000498 -0.000001754 0.000009810 6 6 0.000016110 0.000003670 0.000021514 7 6 -0.000159308 -0.000080160 -0.000053625 8 6 0.000140768 -0.000180189 0.000066290 9 1 -0.000000416 0.000001302 0.000000451 10 1 -0.000000636 0.000000787 0.000002657 11 1 0.000002664 -0.000001239 -0.000006170 12 1 0.000001269 -0.000001116 -0.000002164 13 1 -0.000020548 -0.000004406 0.000005201 14 1 -0.000000134 0.000014504 -0.000023840 15 1 -0.000027164 -0.000016470 -0.000021173 16 1 0.000000660 -0.000013001 0.000001921 17 16 -0.000015858 0.000083709 0.000013425 18 8 0.000004884 -0.000010521 -0.000005257 19 8 -0.000002885 -0.000025225 0.000016797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198496 RMS 0.000058446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215026 RMS 0.000030718 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03622 0.00487 0.00676 0.00922 0.01053 Eigenvalues --- 0.01136 0.01256 0.01818 0.01979 0.02112 Eigenvalues --- 0.02375 0.02595 0.02755 0.02826 0.02978 Eigenvalues --- 0.03527 0.03718 0.03891 0.04331 0.04560 Eigenvalues --- 0.05260 0.05922 0.06043 0.07301 0.10174 Eigenvalues --- 0.10909 0.11067 0.11272 0.11687 0.12361 Eigenvalues --- 0.15089 0.15489 0.16225 0.25598 0.25666 Eigenvalues --- 0.26277 0.26349 0.26937 0.27357 0.27731 Eigenvalues --- 0.28134 0.33199 0.38318 0.43327 0.49271 Eigenvalues --- 0.49600 0.51466 0.52998 0.53684 0.54842 Eigenvalues --- 0.71704 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.58089 -0.53733 0.25986 -0.23991 0.22868 D22 A31 A23 A29 D21 1 -0.19185 0.13488 0.13246 0.10532 -0.09320 RFO step: Lambda0=1.631947737D-10 Lambda=-7.33161732D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101341 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00004 0.00000 -0.00004 -0.00004 2.75868 R2 2.75391 0.00002 0.00000 -0.00002 -0.00002 2.75389 R3 2.59675 0.00022 0.00000 0.00036 0.00036 2.59712 R4 2.75398 -0.00001 0.00000 -0.00005 -0.00005 2.75394 R5 2.59723 -0.00017 0.00000 -0.00031 -0.00031 2.59692 R6 2.56037 0.00002 0.00000 0.00005 0.00005 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00000 0.00000 0.00002 0.00002 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05209 0.00001 0.00000 -0.00004 -0.00004 2.05205 R14 2.04851 0.00001 0.00000 -0.00003 -0.00003 2.04849 R15 4.47238 0.00002 0.00000 0.00163 0.00163 4.47401 R16 2.05193 0.00001 0.00000 0.00007 0.00007 2.05200 R17 2.04843 -0.00001 0.00000 0.00007 0.00007 2.04850 R18 4.47729 -0.00002 0.00000 -0.00166 -0.00166 4.47563 R19 2.69082 0.00000 0.00000 0.00002 0.00002 2.69084 R20 2.69424 0.00000 0.00000 -0.00003 -0.00003 2.69422 A1 2.05905 0.00001 0.00000 0.00009 0.00009 2.05913 A2 2.09146 -0.00005 0.00000 -0.00039 -0.00039 2.09106 A3 2.11829 0.00004 0.00000 0.00026 0.00026 2.11855 A4 2.05909 0.00000 0.00000 -0.00002 -0.00002 2.05907 A5 2.09154 0.00001 0.00000 -0.00032 -0.00032 2.09122 A6 2.11826 -0.00001 0.00000 0.00023 0.00023 2.11850 A7 2.11906 0.00001 0.00000 -0.00002 -0.00002 2.11905 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10475 -0.00001 0.00000 0.00001 0.00001 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11909 0.00000 0.00000 -0.00006 -0.00006 2.11903 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11944 0.00000 0.00000 0.00006 0.00006 2.11949 A19 2.16668 0.00000 0.00000 0.00020 0.00020 2.16688 A20 2.11488 0.00002 0.00000 0.00026 0.00026 2.11514 A21 1.59499 -0.00002 0.00000 -0.00037 -0.00037 1.59462 A22 1.95120 -0.00002 0.00000 -0.00028 -0.00028 1.95092 A23 1.44693 0.00001 0.00000 -0.00031 -0.00031 1.44662 A24 1.97720 0.00000 0.00000 0.00021 0.00021 1.97741 A25 2.16697 0.00003 0.00000 0.00027 0.00027 2.16724 A26 2.11527 -0.00004 0.00000 -0.00024 -0.00024 2.11503 A27 1.59396 0.00006 0.00000 0.00036 0.00036 1.59432 A28 1.95109 0.00000 0.00000 -0.00026 -0.00026 1.95083 A29 1.44450 0.00000 0.00000 0.00128 0.00128 1.44579 A30 1.97907 -0.00003 0.00000 -0.00088 -0.00088 1.97819 A31 1.27943 -0.00003 0.00000 -0.00044 -0.00045 1.27899 A32 1.98258 0.00002 0.00000 0.00018 0.00018 1.98276 A33 1.86954 -0.00002 0.00000 -0.00068 -0.00067 1.86886 A34 1.98313 0.00000 0.00000 -0.00079 -0.00079 1.98234 A35 1.86789 0.00003 0.00000 0.00177 0.00177 1.86965 A36 2.24433 -0.00001 0.00000 -0.00013 -0.00013 2.24420 D1 0.00080 -0.00001 0.00000 -0.00046 -0.00046 0.00034 D2 -2.96248 0.00000 0.00000 0.00017 0.00017 -2.96231 D3 2.96343 -0.00001 0.00000 -0.00070 -0.00070 2.96273 D4 0.00015 0.00000 0.00000 -0.00008 -0.00008 0.00008 D5 -0.02600 0.00000 0.00000 0.00048 0.00048 -0.02552 D6 3.13279 0.00000 0.00000 0.00047 0.00047 3.13325 D7 -2.98574 0.00001 0.00000 0.00080 0.00080 -2.98493 D8 0.17305 0.00001 0.00000 0.00079 0.00079 0.17384 D9 0.64416 -0.00001 0.00000 -0.00071 -0.00071 0.64345 D10 -2.86114 0.00000 0.00000 -0.00017 -0.00017 -2.86130 D11 -0.79333 -0.00001 0.00000 -0.00008 -0.00008 -0.79341 D12 -2.68261 -0.00002 0.00000 -0.00099 -0.00099 -2.68360 D13 0.09528 -0.00001 0.00000 -0.00044 -0.00044 0.09484 D14 2.16309 -0.00001 0.00000 -0.00035 -0.00035 2.16273 D15 0.02493 0.00001 0.00000 0.00016 0.00016 0.02510 D16 -3.13389 0.00000 0.00000 0.00018 0.00018 -3.13371 D17 2.98534 0.00000 0.00000 -0.00053 -0.00053 2.98480 D18 -0.17349 0.00000 0.00000 -0.00051 -0.00051 -0.17400 D19 -0.64183 -0.00002 0.00000 -0.00085 -0.00085 -0.64268 D20 2.86152 0.00000 0.00000 0.00003 0.00003 2.86154 D21 0.79200 0.00002 0.00000 0.00093 0.00093 0.79294 D22 2.68427 -0.00001 0.00000 -0.00017 -0.00017 2.68410 D23 -0.09557 0.00001 0.00000 0.00070 0.00070 -0.09487 D24 -2.16509 0.00003 0.00000 0.00161 0.00161 -2.16347 D25 -0.02616 0.00000 0.00000 0.00013 0.00013 -0.02603 D26 3.12049 0.00000 0.00000 0.00008 0.00008 3.12057 D27 3.13340 0.00000 0.00000 0.00011 0.00011 3.13352 D28 -0.00313 0.00000 0.00000 0.00006 0.00006 -0.00307 D29 0.00033 0.00000 0.00000 -0.00012 -0.00012 0.00021 D30 -3.13625 0.00000 0.00000 -0.00023 -0.00023 -3.13648 D31 3.13705 0.00000 0.00000 -0.00007 -0.00007 3.13698 D32 0.00047 0.00000 0.00000 -0.00017 -0.00017 0.00030 D33 0.02609 0.00000 0.00000 -0.00020 -0.00020 0.02590 D34 -3.13343 0.00000 0.00000 -0.00018 -0.00018 -3.13361 D35 -3.12070 0.00000 0.00000 -0.00009 -0.00009 -3.12079 D36 0.00296 0.00000 0.00000 -0.00007 -0.00007 0.00288 D37 0.87913 -0.00002 0.00000 0.00056 0.00056 0.87969 D38 -1.02327 0.00000 0.00000 0.00163 0.00163 -1.02164 D39 2.67937 0.00001 0.00000 0.00251 0.00251 2.68187 D40 -1.28935 -0.00002 0.00000 0.00030 0.00030 -1.28905 D41 3.09143 0.00000 0.00000 0.00136 0.00136 3.09280 D42 0.51088 0.00001 0.00000 0.00224 0.00224 0.51313 D43 3.06145 0.00000 0.00000 0.00073 0.00073 3.06218 D44 1.15905 0.00001 0.00000 0.00179 0.00179 1.16084 D45 -1.42150 0.00002 0.00000 0.00267 0.00267 -1.41883 D46 -0.87892 -0.00005 0.00000 -0.00073 -0.00073 -0.87965 D47 1.02279 -0.00003 0.00000 -0.00056 -0.00056 1.02223 D48 -2.68131 -0.00001 0.00000 0.00052 0.00052 -2.68079 D49 1.29013 -0.00002 0.00000 -0.00059 -0.00059 1.28954 D50 -3.09135 -0.00001 0.00000 -0.00041 -0.00041 -3.09176 D51 -0.51227 0.00001 0.00000 0.00066 0.00066 -0.51160 D52 -3.06174 -0.00002 0.00000 -0.00036 -0.00036 -3.06211 D53 -1.16003 -0.00001 0.00000 -0.00019 -0.00019 -1.16023 D54 1.41905 0.00001 0.00000 0.00088 0.00088 1.41993 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004696 0.001800 NO RMS Displacement 0.001014 0.001200 YES Predicted change in Energy=-3.664747D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772441 -0.743709 -0.415229 2 6 0 0.755766 0.715171 -0.465218 3 6 0 1.932190 1.429131 0.014442 4 6 0 3.024229 0.767053 0.467099 5 6 0 3.040606 -0.679981 0.516992 6 6 0 1.964252 -1.396179 0.111627 7 6 0 -0.382549 -1.448782 -0.655372 8 6 0 -0.414659 1.375746 -0.752019 9 1 0 1.902172 2.517998 -0.022031 10 1 0 3.912883 1.297049 0.808393 11 1 0 3.940640 -1.164984 0.893548 12 1 0 1.958903 -2.485376 0.150160 13 1 0 -1.131080 -1.161470 -1.387718 14 1 0 -1.156489 1.022085 -1.461758 15 1 0 -0.470337 -2.493300 -0.379046 16 1 0 -0.526125 2.434520 -0.547875 17 16 0 -1.624794 -0.001527 0.747319 18 8 0 -1.140480 0.050059 2.085359 19 8 0 -2.975172 -0.033518 0.291110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500174 1.457322 0.000000 4 C 2.851570 2.453126 1.354915 0.000000 5 C 2.453094 2.851610 2.435056 1.447987 0.000000 6 C 1.457295 2.500197 2.827163 2.435053 1.354917 7 C 1.374336 2.452470 3.753538 4.216159 3.699119 8 C 2.452493 1.374231 2.469416 3.699014 4.216072 9 H 3.474137 2.181936 1.089891 2.136368 3.437099 10 H 3.940091 3.453701 2.137978 1.089534 2.180465 11 H 3.453673 3.940133 3.396488 2.180467 1.089533 12 H 2.181917 3.474152 3.916951 3.437101 2.136375 13 H 2.177993 2.816554 4.249811 4.942280 4.611152 14 H 2.816740 2.178075 3.447433 4.611283 4.942478 15 H 2.146364 3.435847 4.616540 4.853643 4.051880 16 H 3.435841 2.146215 2.714833 4.051620 4.853414 17 S 2.765699 2.766039 3.903335 4.720450 4.720097 18 O 3.246887 3.247086 3.953712 4.525223 4.524844 19 O 3.879161 3.879751 5.128166 6.055138 6.054628 6 7 8 9 10 6 C 0.000000 7 C 2.469520 0.000000 8 C 3.753488 2.826363 0.000000 9 H 3.916951 4.621300 2.684274 0.000000 10 H 3.396487 5.304048 4.600946 2.494650 0.000000 11 H 2.137981 4.601050 5.303945 4.307899 2.463661 12 H 1.089892 2.684363 4.621254 5.006658 4.307905 13 H 3.447347 1.085899 2.711981 4.960263 6.025677 14 H 4.250008 2.711904 1.085871 3.696752 5.561270 15 H 2.715080 1.084012 3.887381 5.556021 5.915182 16 H 4.616403 3.887441 1.084021 2.485982 4.778922 17 S 3.902616 2.367543 2.368401 4.402203 5.688224 18 O 3.953047 3.214435 3.214806 4.448544 5.359300 19 O 5.127082 3.101693 3.103283 5.513327 7.034436 11 12 13 14 15 11 H 0.000000 12 H 2.494663 0.000000 13 H 5.561163 3.696727 0.000000 14 H 6.025900 4.960467 2.184958 0.000000 15 H 4.779188 2.486228 1.796600 3.741792 0.000000 16 H 5.914906 5.555897 3.741985 1.796528 4.931027 17 S 5.687625 4.401021 2.479437 2.479337 2.968232 18 O 5.358593 4.447426 3.678336 3.677925 3.604311 19 O 7.033605 5.511495 2.737045 2.737600 3.574051 16 17 18 19 16 H 0.000000 17 S 2.969668 0.000000 18 O 3.605137 1.423929 0.000000 19 O 3.576722 1.425717 2.567569 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655894 0.729534 -0.645455 2 6 0 -0.656294 -0.730296 -0.644869 3 6 0 -1.802252 -1.413380 -0.058387 4 6 0 -2.853242 -0.723268 0.446551 5 6 0 -2.852662 0.724718 0.446268 6 6 0 -1.801221 1.413783 -0.059163 7 6 0 0.485605 1.412281 -0.991339 8 6 0 0.484667 -1.414082 -0.990058 9 1 0 -1.784964 -2.503134 -0.058357 10 1 0 -3.720290 -1.230675 0.868273 11 1 0 -3.719177 1.232986 0.868048 12 1 0 -1.783084 2.503524 -0.059649 13 1 0 1.177580 1.091030 -1.764092 14 1 0 1.177487 -1.093928 -1.762470 15 1 0 0.602436 2.464639 -0.759016 16 1 0 0.600551 -2.466387 -0.756978 17 16 0 1.810850 -0.000005 0.370438 18 8 0 1.422274 0.000449 1.740322 19 8 0 3.125678 0.000337 -0.180830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053455 0.7010795 0.6545967 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 337.7095645672 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000968 0.000075 -0.000052 Ang= -0.11 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) = 0.400177607219E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 -0.000025799 -0.000010004 -0.000004737 2 6 0.000042039 -0.000027262 -0.000009603 3 6 0.000002212 -0.000004277 0.000003825 4 6 -0.000003899 -0.000001694 -0.000003512 5 6 -0.000002173 0.000003431 0.000000292 6 6 -0.000005744 0.000002414 0.000001210 7 6 0.000026473 -0.000002299 0.000020681 8 6 -0.000044328 0.000040650 0.000006767 9 1 -0.000000403 -0.000000321 0.000001657 10 1 -0.000001566 -0.000000110 0.000003402 11 1 0.000001189 0.000000030 -0.000003538 12 1 -0.000000074 0.000000434 0.000001755 13 1 0.000000244 0.000007831 0.000007815 14 1 0.000011059 -0.000012428 -0.000001666 15 1 0.000002099 -0.000002878 -0.000009111 16 1 -0.000008690 -0.000000112 -0.000001546 17 16 0.000007107 0.000001771 -0.000017033 18 8 0.000002849 -0.000003777 0.000000571 19 8 -0.000002596 0.000008600 0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044328 RMS 0.000012827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041493 RMS 0.000006121 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03793 0.00541 0.00672 0.00742 0.01125 Eigenvalues --- 0.01187 0.01297 0.01857 0.01969 0.02085 Eigenvalues --- 0.02387 0.02604 0.02751 0.02859 0.02979 Eigenvalues --- 0.03451 0.03740 0.03878 0.04446 0.04651 Eigenvalues --- 0.05224 0.05937 0.06055 0.07313 0.10163 Eigenvalues --- 0.10909 0.11069 0.11270 0.11698 0.12434 Eigenvalues --- 0.15090 0.15490 0.16237 0.25598 0.25671 Eigenvalues --- 0.26291 0.26350 0.26961 0.27385 0.27731 Eigenvalues --- 0.28134 0.33264 0.38463 0.43958 0.49274 Eigenvalues --- 0.49665 0.51465 0.53087 0.53692 0.55355 Eigenvalues --- 0.71724 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.56575 -0.55356 0.25761 -0.24097 0.22593 D22 A31 A23 A29 D42 1 -0.18944 0.13593 0.12167 0.11489 0.09063 RFO step: Lambda0=1.603456517D-09 Lambda=-5.47697140D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034495 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00000 0.00000 0.00003 0.00003 2.75871 R2 2.75389 -0.00001 0.00000 0.00001 0.00001 2.75390 R3 2.59712 -0.00003 0.00000 -0.00008 -0.00008 2.59704 R4 2.75394 0.00000 0.00000 -0.00002 -0.00002 2.75392 R5 2.59692 0.00004 0.00000 0.00014 0.00014 2.59706 R6 2.56042 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 R14 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R15 4.47401 0.00000 0.00000 0.00067 0.00067 4.47468 R16 2.05200 0.00000 0.00000 0.00002 0.00002 2.05202 R17 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04847 R18 4.47563 -0.00001 0.00000 -0.00052 -0.00052 4.47511 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05913 0.00000 0.00000 -0.00002 -0.00002 2.05911 A2 2.09106 0.00001 0.00000 0.00005 0.00005 2.09111 A3 2.11855 -0.00001 0.00000 -0.00002 -0.00002 2.11853 A4 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 A5 2.09122 0.00000 0.00000 0.00000 0.00000 2.09122 A6 2.11850 0.00000 0.00000 -0.00003 -0.00003 2.11847 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16688 0.00000 0.00000 -0.00003 -0.00003 2.16685 A20 2.11514 0.00000 0.00000 0.00010 0.00010 2.11524 A21 1.59462 0.00000 0.00000 -0.00015 -0.00015 1.59448 A22 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95091 A23 1.44662 -0.00001 0.00000 -0.00034 -0.00034 1.44628 A24 1.97741 0.00001 0.00000 0.00030 0.00030 1.97771 A25 2.16724 -0.00001 0.00000 -0.00034 -0.00034 2.16689 A26 2.11503 0.00001 0.00000 0.00017 0.00017 2.11520 A27 1.59432 -0.00001 0.00000 0.00000 0.00000 1.59433 A28 1.95083 0.00000 0.00000 0.00014 0.00014 1.95096 A29 1.44579 0.00000 0.00000 0.00021 0.00021 1.44599 A30 1.97819 0.00000 0.00000 -0.00019 -0.00019 1.97800 A31 1.27899 0.00001 0.00000 0.00002 0.00002 1.27901 A32 1.98276 -0.00001 0.00000 -0.00007 -0.00007 1.98269 A33 1.86886 0.00000 0.00000 0.00028 0.00028 1.86914 A34 1.98234 0.00000 0.00000 -0.00021 -0.00021 1.98212 A35 1.86965 -0.00001 0.00000 -0.00001 -0.00001 1.86965 A36 2.24420 0.00000 0.00000 0.00001 0.00001 2.24421 D1 0.00034 0.00000 0.00000 -0.00035 -0.00035 -0.00001 D2 -2.96231 0.00000 0.00000 -0.00017 -0.00017 -2.96248 D3 2.96273 0.00000 0.00000 -0.00033 -0.00033 2.96240 D4 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00007 D5 -0.02552 0.00000 0.00000 0.00029 0.00029 -0.02523 D6 3.13325 0.00000 0.00000 0.00027 0.00027 3.13352 D7 -2.98493 0.00000 0.00000 0.00025 0.00025 -2.98468 D8 0.17384 0.00000 0.00000 0.00023 0.00023 0.17407 D9 0.64345 0.00000 0.00000 -0.00032 -0.00032 0.64313 D10 -2.86130 0.00000 0.00000 -0.00010 -0.00010 -2.86141 D11 -0.79341 0.00001 0.00000 0.00019 0.00019 -0.79322 D12 -2.68360 -0.00001 0.00000 -0.00029 -0.00029 -2.68389 D13 0.09484 -0.00001 0.00000 -0.00007 -0.00007 0.09476 D14 2.16273 0.00000 0.00000 0.00022 0.00022 2.16296 D15 0.02510 0.00000 0.00000 0.00019 0.00019 0.02529 D16 -3.13371 0.00000 0.00000 0.00023 0.00023 -3.13348 D17 2.98480 0.00000 0.00000 0.00001 0.00001 2.98482 D18 -0.17400 0.00000 0.00000 0.00005 0.00005 -0.17395 D19 -0.64268 0.00000 0.00000 -0.00002 -0.00002 -0.64270 D20 2.86154 0.00000 0.00000 0.00009 0.00009 2.86163 D21 0.79294 0.00000 0.00000 0.00026 0.00026 0.79320 D22 2.68410 0.00000 0.00000 0.00016 0.00016 2.68426 D23 -0.09487 0.00000 0.00000 0.00027 0.00027 -0.09460 D24 -2.16347 0.00000 0.00000 0.00044 0.00044 -2.16303 D25 -0.02603 0.00000 0.00000 0.00005 0.00005 -0.02598 D26 3.12057 0.00000 0.00000 0.00009 0.00009 3.12066 D27 3.13352 0.00000 0.00000 0.00001 0.00001 3.13352 D28 -0.00307 0.00000 0.00000 0.00005 0.00005 -0.00302 D29 0.00021 0.00000 0.00000 -0.00012 -0.00012 0.00009 D30 -3.13648 0.00000 0.00000 -0.00017 -0.00017 -3.13664 D31 3.13698 0.00000 0.00000 -0.00016 -0.00016 3.13682 D32 0.00030 0.00000 0.00000 -0.00020 -0.00020 0.00009 D33 0.02590 0.00000 0.00000 -0.00005 -0.00005 0.02585 D34 -3.13361 0.00000 0.00000 -0.00003 -0.00003 -3.13364 D35 -3.12079 0.00000 0.00000 -0.00001 -0.00001 -3.12080 D36 0.00288 0.00000 0.00000 0.00002 0.00002 0.00290 D37 0.87969 0.00000 0.00000 0.00002 0.00002 0.87972 D38 -1.02164 0.00000 0.00000 0.00024 0.00024 -1.02140 D39 2.68187 0.00000 0.00000 -0.00005 -0.00005 2.68182 D40 -1.28905 0.00000 0.00000 0.00002 0.00002 -1.28903 D41 3.09280 0.00000 0.00000 0.00024 0.00024 3.09303 D42 0.51313 0.00000 0.00000 -0.00005 -0.00005 0.51307 D43 3.06218 0.00001 0.00000 0.00016 0.00016 3.06234 D44 1.16084 0.00000 0.00000 0.00038 0.00038 1.16122 D45 -1.41883 0.00000 0.00000 0.00009 0.00009 -1.41874 D46 -0.87965 0.00001 0.00000 -0.00004 -0.00004 -0.87969 D47 1.02223 0.00000 0.00000 -0.00008 -0.00008 1.02216 D48 -2.68079 0.00000 0.00000 -0.00035 -0.00035 -2.68114 D49 1.28954 0.00000 0.00000 -0.00040 -0.00040 1.28914 D50 -3.09176 -0.00001 0.00000 -0.00044 -0.00044 -3.09220 D51 -0.51160 -0.00001 0.00000 -0.00071 -0.00071 -0.51231 D52 -3.06211 0.00000 0.00000 -0.00017 -0.00017 -3.06228 D53 -1.16023 0.00000 0.00000 -0.00021 -0.00021 -1.16043 D54 1.41993 -0.00001 0.00000 -0.00048 -0.00048 1.41945 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-2.658323D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3675 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3684 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9796 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8091 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3841 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.976 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8182 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.381 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1424 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7819 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4116 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1428 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.438 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1531 -DE/DX = 0.0 ! ! A20 A(1,7,15) 121.1885 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3651 -DE/DX = 0.0 ! ! A22 A(13,7,15) 111.7795 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8854 -DE/DX = 0.0 ! ! A24 A(15,7,17) 113.2972 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1735 -DE/DX = 0.0 ! ! A26 A(2,8,16) 121.1825 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.348 -DE/DX = 0.0 ! ! A28 A(14,8,16) 111.7742 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8374 -DE/DX = 0.0 ! ! A30 A(16,8,17) 113.342 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2806 -DE/DX = 0.0 ! ! A32 A(7,17,18) 113.604 -DE/DX = 0.0 ! ! A33 A(7,17,19) 107.0781 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5794 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.1233 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5831 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0194 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7279 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7518 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0045 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4619 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5223 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0241 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9601 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8667 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -163.9406 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.459 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7588 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 5.4339 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9155 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.438 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5482 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0167 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9695 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8226 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.9543 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.432 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7874 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.4356 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.958 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4914 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7955 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5372 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1759 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0121 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7069 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7359 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.017 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4838 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5427 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8082 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1653 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4028 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -58.5358 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 153.6599 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8572 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 177.2042 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 29.3999 -DE/DX = 0.0 ! ! D43 D(15,7,17,8) 175.4498 -DE/DX = 0.0 ! ! D44 D(15,7,17,18) 66.5112 -DE/DX = 0.0 ! ! D45 D(15,7,17,19) -81.2931 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.4001 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 58.5697 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -153.5981 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8854 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -177.1448 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -29.3125 -DE/DX = 0.0 ! ! D52 D(16,8,17,7) -175.4459 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -66.4761 -DE/DX = 0.0 ! ! D54 D(16,8,17,19) 81.3561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772441 -0.743709 -0.415229 2 6 0 0.755766 0.715171 -0.465218 3 6 0 1.932190 1.429131 0.014442 4 6 0 3.024229 0.767053 0.467099 5 6 0 3.040606 -0.679981 0.516992 6 6 0 1.964252 -1.396179 0.111627 7 6 0 -0.382549 -1.448782 -0.655372 8 6 0 -0.414659 1.375746 -0.752019 9 1 0 1.902172 2.517998 -0.022031 10 1 0 3.912883 1.297049 0.808393 11 1 0 3.940640 -1.164984 0.893548 12 1 0 1.958903 -2.485376 0.150160 13 1 0 -1.131080 -1.161470 -1.387718 14 1 0 -1.156489 1.022085 -1.461758 15 1 0 -0.470337 -2.493300 -0.379046 16 1 0 -0.526125 2.434520 -0.547875 17 16 0 -1.624794 -0.001527 0.747319 18 8 0 -1.140480 0.050059 2.085359 19 8 0 -2.975172 -0.033518 0.291110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500174 1.457322 0.000000 4 C 2.851570 2.453126 1.354915 0.000000 5 C 2.453094 2.851610 2.435056 1.447987 0.000000 6 C 1.457295 2.500197 2.827163 2.435053 1.354917 7 C 1.374336 2.452470 3.753538 4.216159 3.699119 8 C 2.452493 1.374231 2.469416 3.699014 4.216072 9 H 3.474137 2.181936 1.089891 2.136368 3.437099 10 H 3.940091 3.453701 2.137978 1.089534 2.180465 11 H 3.453673 3.940133 3.396488 2.180467 1.089533 12 H 2.181917 3.474152 3.916951 3.437101 2.136375 13 H 2.177993 2.816554 4.249811 4.942280 4.611152 14 H 2.816740 2.178075 3.447433 4.611283 4.942478 15 H 2.146364 3.435847 4.616540 4.853643 4.051880 16 H 3.435841 2.146215 2.714833 4.051620 4.853414 17 S 2.765699 2.766039 3.903335 4.720450 4.720097 18 O 3.246887 3.247086 3.953712 4.525223 4.524844 19 O 3.879161 3.879751 5.128166 6.055138 6.054628 6 7 8 9 10 6 C 0.000000 7 C 2.469520 0.000000 8 C 3.753488 2.826363 0.000000 9 H 3.916951 4.621300 2.684274 0.000000 10 H 3.396487 5.304048 4.600946 2.494650 0.000000 11 H 2.137981 4.601050 5.303945 4.307899 2.463661 12 H 1.089892 2.684363 4.621254 5.006658 4.307905 13 H 3.447347 1.085899 2.711981 4.960263 6.025677 14 H 4.250008 2.711904 1.085871 3.696752 5.561270 15 H 2.715080 1.084012 3.887381 5.556021 5.915182 16 H 4.616403 3.887441 1.084021 2.485982 4.778922 17 S 3.902616 2.367543 2.368401 4.402203 5.688224 18 O 3.953047 3.214435 3.214806 4.448544 5.359300 19 O 5.127082 3.101693 3.103283 5.513327 7.034436 11 12 13 14 15 11 H 0.000000 12 H 2.494663 0.000000 13 H 5.561163 3.696727 0.000000 14 H 6.025900 4.960467 2.184958 0.000000 15 H 4.779188 2.486228 1.796600 3.741792 0.000000 16 H 5.914906 5.555897 3.741985 1.796528 4.931027 17 S 5.687625 4.401021 2.479437 2.479337 2.968232 18 O 5.358593 4.447426 3.678336 3.677925 3.604311 19 O 7.033605 5.511495 2.737045 2.737600 3.574051 16 17 18 19 16 H 0.000000 17 S 2.969668 0.000000 18 O 3.605137 1.423929 0.000000 19 O 3.576722 1.425717 2.567569 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655894 0.729534 -0.645455 2 6 0 -0.656294 -0.730296 -0.644869 3 6 0 -1.802252 -1.413380 -0.058387 4 6 0 -2.853242 -0.723268 0.446551 5 6 0 -2.852662 0.724718 0.446268 6 6 0 -1.801221 1.413783 -0.059163 7 6 0 0.485605 1.412281 -0.991339 8 6 0 0.484667 -1.414082 -0.990058 9 1 0 -1.784964 -2.503134 -0.058357 10 1 0 -3.720290 -1.230675 0.868273 11 1 0 -3.719177 1.232986 0.868048 12 1 0 -1.783084 2.503524 -0.059649 13 1 0 1.177580 1.091030 -1.764092 14 1 0 1.177487 -1.093928 -1.762470 15 1 0 0.602436 2.464639 -0.759016 16 1 0 0.600551 -2.466387 -0.756978 17 16 0 1.810850 -0.000005 0.370438 18 8 0 1.422274 0.000449 1.740322 19 8 0 3.125678 0.000337 -0.180830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053455 0.7010795 0.6545967 ********************************************************************** 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 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46680 -0.44362 -0.43515 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32948 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 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 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41302 -0.05954 -0.25021 -0.30077 2 1PX 0.02544 -0.02948 0.00343 -0.18556 0.00018 3 1PY -0.01003 -0.06034 0.00580 0.02719 -0.20438 4 1PZ 0.00350 0.03337 0.00417 0.06582 -0.01890 5 2 C 1S 0.06064 0.41306 -0.05952 -0.25032 0.30069 6 1PX 0.02542 -0.02944 0.00345 -0.18557 -0.00036 7 1PY 0.01004 0.06036 -0.00581 -0.02696 -0.20441 8 1PZ 0.00348 0.03330 0.00418 0.06583 0.01905 9 3 C 1S 0.01805 0.32676 -0.04893 0.17459 0.38235 10 1PX 0.00965 0.01732 0.00022 -0.15219 0.03732 11 1PY 0.00712 0.11650 -0.01661 0.06362 0.00330 12 1PZ -0.00276 -0.00818 0.00172 0.06940 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04774 0.38776 0.17284 14 1PX 0.00569 0.09900 -0.01415 0.03799 0.07628 15 1PY 0.00161 0.04472 -0.00721 0.06443 -0.11994 16 1PZ -0.00227 -0.04783 0.00737 -0.01981 -0.03663 17 5 C 1S 0.00847 0.29619 -0.04774 0.38780 -0.17275 18 1PX 0.00569 0.09895 -0.01414 0.03795 -0.07637 19 1PY -0.00162 -0.04482 0.00722 -0.06444 -0.11987 20 1PZ -0.00227 -0.04782 0.00737 -0.01980 0.03670 21 6 C 1S 0.01806 0.32674 -0.04893 0.17469 -0.38233 22 1PX 0.00965 0.01722 0.00023 -0.15221 -0.03736 23 1PY -0.00713 -0.11652 0.01661 -0.06347 0.00333 24 1PZ -0.00276 -0.00811 0.00171 0.06944 0.01756 25 7 C 1S 0.06753 0.19934 -0.05044 -0.31636 -0.30276 26 1PX 0.00852 -0.08854 -0.00025 0.05479 0.09978 27 1PY -0.02723 -0.06514 0.01343 0.07965 -0.00188 28 1PZ 0.01851 0.02937 0.00667 -0.00873 -0.03428 29 8 C 1S 0.06744 0.19939 -0.05035 -0.31644 0.30268 30 1PX 0.00850 -0.08852 -0.00022 0.05477 -0.09979 31 1PY 0.02723 0.06523 -0.01342 -0.07970 -0.00182 32 1PZ 0.01845 0.02931 0.00669 -0.00867 0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04582 0.17474 34 10 H 1S 0.00150 0.08382 -0.01414 0.14411 0.06976 35 11 H 1S 0.00150 0.08382 -0.01414 0.14413 -0.06972 36 12 H 1S 0.00608 0.09960 -0.01536 0.04587 -0.17473 37 13 H 1S 0.03845 0.06964 -0.03633 -0.14302 -0.09387 38 14 H 1S 0.03842 0.06964 -0.03628 -0.14305 0.09382 39 15 H 1S 0.02311 0.06506 -0.01687 -0.10627 -0.14079 40 16 H 1S 0.02306 0.06509 -0.01683 -0.10631 0.14077 41 17 S 1S 0.63389 -0.02776 -0.00745 -0.02251 -0.00001 42 1PX 0.15145 -0.12070 -0.30227 0.09629 0.00009 43 1PY 0.00017 -0.00002 0.00002 0.00002 -0.04854 44 1PZ 0.14317 0.00135 0.36673 0.07494 0.00006 45 1D 0 0.04157 0.00556 0.07699 0.00422 0.00000 46 1D+1 -0.07305 0.01519 0.00935 -0.01605 -0.00002 47 1D-1 0.00002 0.00000 0.00005 0.00001 0.00366 48 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00001 49 1D-2 0.00001 -0.00001 -0.00003 0.00000 0.00448 50 18 O 1S 0.44565 0.02129 0.58785 0.06684 0.00003 51 1PX 0.09688 -0.01912 0.02870 0.02636 0.00002 52 1PY -0.00006 0.00000 -0.00007 0.00000 -0.01148 53 1PZ -0.24615 -0.00872 -0.18224 -0.00623 0.00001 54 19 O 1S 0.42849 -0.15823 -0.57019 0.08787 0.00010 55 1PX -0.22780 0.04859 0.17944 -0.00867 -0.00001 56 1PY -0.00004 0.00001 0.00006 0.00000 -0.01147 57 1PZ 0.12380 -0.03187 -0.04362 0.03046 0.00003 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 0.13117 -0.19808 -0.20638 0.21139 -0.02930 2 1PX 0.15861 0.21371 -0.04175 -0.13346 -0.03375 3 1PY 0.08657 0.07062 0.31046 0.12617 -0.04737 4 1PZ -0.05870 -0.08264 0.03353 0.06263 0.05940 5 2 C 1S -0.13120 -0.19802 -0.20641 -0.21129 -0.02978 6 1PX -0.15855 0.21371 -0.04194 0.13368 -0.03336 7 1PY 0.08675 -0.07086 -0.31040 0.12592 0.04772 8 1PZ 0.05859 -0.08256 0.03375 -0.06284 0.05915 9 3 C 1S 0.28200 -0.18683 0.29078 -0.12664 0.03946 10 1PX -0.16705 -0.14966 -0.01816 -0.26165 -0.01119 11 1PY 0.01307 -0.01746 -0.19785 0.01185 0.01231 12 1PZ 0.07691 0.07983 0.01359 0.13098 0.01571 13 4 C 1S 0.28040 0.29485 -0.10219 0.24449 -0.03353 14 1PX 0.06400 -0.15311 0.10906 -0.06771 0.05666 15 1PY -0.18575 0.11626 -0.20268 -0.15076 -0.03147 16 1PZ -0.03179 0.07635 -0.05050 0.03390 -0.02276 17 5 C 1S -0.28035 0.29491 -0.10221 -0.24439 -0.03415 18 1PX -0.06416 -0.15318 0.10921 0.06742 0.05687 19 1PY -0.18571 -0.11606 0.20256 -0.15093 0.03103 20 1PZ 0.03189 0.07641 -0.05061 -0.03380 -0.02287 21 6 C 1S -0.28203 -0.18680 0.29079 0.12652 0.03980 22 1PX 0.16701 -0.14970 -0.01799 0.26166 -0.01054 23 1PY 0.01290 0.01762 0.19787 0.01161 -0.01226 24 1PZ -0.07694 0.07986 0.01347 -0.13108 0.01541 25 7 C 1S 0.35979 0.28078 0.16837 -0.24326 -0.08869 26 1PX -0.03076 0.10641 0.06150 -0.20064 0.06971 27 1PY 0.00317 0.00999 0.17410 -0.06866 -0.05510 28 1PZ 0.00223 -0.04933 -0.01188 0.08759 0.04800 29 8 C 1S -0.35977 0.28082 0.16836 0.24353 -0.08796 30 1PX 0.03078 0.10640 0.06138 0.20049 0.07019 31 1PY 0.00315 -0.01010 -0.17416 -0.06897 0.05488 32 1PZ -0.00224 -0.04932 -0.01175 -0.08765 0.04762 33 9 H 1S 0.11675 -0.07305 0.24978 -0.06687 0.00914 34 10 H 1S 0.13798 0.18814 -0.05354 0.19406 -0.03973 35 11 H 1S -0.13796 0.18818 -0.05356 -0.19395 -0.04023 36 12 H 1S -0.11677 -0.07303 0.24978 0.06683 0.00932 37 13 H 1S 0.14830 0.19270 0.08305 -0.20657 -0.02122 38 14 H 1S -0.14827 0.19274 0.08306 0.20673 -0.02056 39 15 H 1S 0.16442 0.13489 0.18089 -0.15841 -0.06292 40 16 H 1S -0.16441 0.13490 0.18089 0.15855 -0.06247 41 17 S 1S 0.00004 0.09480 0.00699 -0.00067 0.50447 42 1PX -0.00009 -0.08010 0.00408 0.00013 -0.06771 43 1PY 0.06998 -0.00002 0.00005 -0.09164 -0.00017 44 1PZ -0.00008 -0.07202 -0.00410 0.00015 -0.05749 45 1D 0 0.00001 0.00157 0.00217 0.00000 -0.00671 46 1D+1 0.00002 0.01224 0.00061 -0.00002 0.00939 47 1D-1 -0.00591 -0.00001 0.00000 0.00686 0.00000 48 1D+2 -0.00001 -0.01093 -0.00657 0.00002 -0.00919 49 1D-2 -0.00545 0.00000 0.00000 0.00141 0.00000 50 18 O 1S -0.00003 -0.06140 0.00521 0.00063 -0.49784 51 1PX -0.00002 -0.01719 0.00462 -0.00006 0.05768 52 1PY 0.01826 0.00000 0.00002 -0.03525 -0.00015 53 1PZ -0.00002 -0.02297 0.00205 0.00037 -0.28199 54 19 O 1S -0.00012 -0.12088 -0.02815 0.00071 -0.49636 55 1PX -0.00001 -0.02793 -0.00615 0.00038 -0.26849 56 1PY 0.02048 0.00000 0.00002 -0.04507 -0.00014 57 1PZ -0.00003 -0.02671 -0.00337 -0.00008 0.09329 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55496 -0.55255 1 1 C 1S -0.09116 0.03614 -0.20628 0.06008 0.03574 2 1PX -0.15953 -0.11664 -0.15304 -0.21485 -0.01843 3 1PY -0.08580 0.24204 -0.08107 -0.06326 -0.00615 4 1PZ 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1.05876 31 1PY 1.13167 32 1PZ 1.08885 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82427 38 14 H 1S 0.82430 39 15 H 1S 0.83412 40 16 H 1S 0.83413 41 17 S 1S 1.80174 42 1PX 0.81613 43 1PY 0.75528 44 1PZ 0.80747 45 1D 0 0.10740 46 1D+1 0.20227 47 1D-1 0.05507 48 1D+2 0.06766 49 1D-2 0.04649 50 18 O 1S 1.87481 51 1PX 1.66818 52 1PY 1.63619 53 1PZ 1.46475 54 19 O 1S 1.87419 55 1PX 1.51524 56 1PY 1.64443 57 1PZ 1.63904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948818 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125533 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172179 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 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4.412674 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412632 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824268 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834120 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834125 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659517 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643918 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672900 Mulliken charges: 1 1 C 0.051182 2 C 0.051218 3 C -0.172159 4 C -0.125533 5 C -0.125501 6 C -0.172179 7 C -0.412674 8 C -0.412632 9 H 0.155482 10 H 0.150227 11 H 0.150226 12 H 0.155487 13 H 0.175732 14 H 0.175704 15 H 0.165880 16 H 0.165875 17 S 1.340483 18 O -0.643918 19 O -0.672900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051182 2 C 0.051218 3 C -0.016677 4 C 0.024694 5 C 0.024725 6 C -0.016692 7 C -0.071061 8 C -0.071053 17 S 1.340483 18 O -0.643918 19 O -0.672900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= -0.0020 Z= -1.9522 Tot= 3.7680 N-N= 3.377095645672D+02 E-N=-6.035180706294D+02 KE=-3.434120627024D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911277 2 O -1.109515 -1.101034 3 O -1.091794 -0.871258 4 O -1.031669 -1.024888 5 O -0.997329 -1.002864 6 O -0.910144 -0.910250 7 O -0.858969 -0.859472 8 O -0.782182 -0.777060 9 O -0.736734 -0.735604 10 O -0.731252 -0.607864 11 O -0.640869 -0.624416 12 O -0.619883 -0.575828 13 O -0.601199 -0.606866 14 O -0.554959 -0.472080 15 O -0.552545 -0.403017 16 O -0.541596 -0.426799 17 O -0.537174 -0.519987 18 O -0.532720 -0.426750 19 O -0.521922 -0.533831 20 O -0.512255 -0.481287 21 O -0.481911 -0.442152 22 O -0.466796 -0.448292 23 O -0.443619 -0.438843 24 O -0.435145 -0.269251 25 O -0.431661 -0.268671 26 O -0.415214 -0.381813 27 O -0.398896 -0.404876 28 O -0.329478 -0.311931 29 O -0.329398 -0.332344 30 V -0.054842 -0.293501 31 V -0.015585 -0.176843 32 V 0.016247 -0.263524 33 V 0.027784 -0.230577 34 V 0.046746 -0.097466 35 V 0.082053 -0.238585 36 V 0.102043 -0.037333 37 V 0.130770 -0.214231 38 V 0.134069 -0.206930 39 V 0.148561 -0.229270 40 V 0.159655 -0.196004 41 V 0.169933 -0.217931 42 V 0.175803 -0.197582 43 V 0.183569 -0.207570 44 V 0.196619 -0.235355 45 V 0.197517 -0.222739 46 V 0.201911 -0.240596 47 V 0.204243 -0.244148 48 V 0.208173 -0.268423 49 V 0.213879 -0.230414 50 V 0.215101 -0.230318 51 V 0.215317 -0.232412 52 V 0.220597 -0.224937 53 V 0.289534 -0.077384 54 V 0.292938 -0.123733 55 V 0.301225 -0.085598 56 V 0.302110 -0.106762 57 V 0.337419 -0.036234 Total kinetic energy from orbitals=-3.434120627024D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|RLJ15|02-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7724411874,- 0.7437086434,-0.4152294859|C,0.7557661296,0.7151706629,-0.4652180282|C ,1.9321895899,1.4291312732,0.0144424686|C,3.0242285156,0.7670528163,0. 4670985756|C,3.0406062536,-0.6799811926,0.5169917046|C,1.9642515633,-1 .3961792272,0.1116272149|C,-0.382548838,-1.4487818007,-0.6553719858|C, -0.4146594322,1.3757459117,-0.7520191933|H,1.9021715247,2.5179980898,- 0.0220309573|H,3.9128826535,1.2970487261,0.8083929326|H,3.9406400697,- 1.1649839748,0.8935479589|H,1.9589027976,-2.4853762667,0.1501600713|H, -1.1310801302,-1.161470467,-1.3877179984|H,-1.1564893597,1.0220850919, -1.4617579757|H,-0.4703374022,-2.4933004911,-0.3790458252|H,-0.5261248 396,2.4345198411,-0.5478754601|S,-1.6247942368,-0.0015272356,0.7473191 902|O,-1.1404799825,0.0500585984,2.0853593588|O,-2.9751720636,-0.03351 77124,0.2911104345||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RM SD=7.904e-009|RMSF=1.283e-005|Dipole=1.2104722,-0.0146418,-0.8556757|P G=C01 [X(C8H8O2S1)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 4 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:35:19 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7724411874,-0.7437086434,-0.4152294859 C,0,0.7557661296,0.7151706629,-0.4652180282 C,0,1.9321895899,1.4291312732,0.0144424686 C,0,3.0242285156,0.7670528163,0.4670985756 C,0,3.0406062536,-0.6799811926,0.5169917046 C,0,1.9642515633,-1.3961792272,0.1116272149 C,0,-0.382548838,-1.4487818007,-0.6553719858 C,0,-0.4146594322,1.3757459117,-0.7520191933 H,0,1.9021715247,2.5179980898,-0.0220309573 H,0,3.9128826535,1.2970487261,0.8083929326 H,0,3.9406400697,-1.1649839748,0.8935479589 H,0,1.9589027976,-2.4853762667,0.1501600713 H,0,-1.1310801302,-1.161470467,-1.3877179984 H,0,-1.1564893597,1.0220850919,-1.4617579757 H,0,-0.4703374022,-2.4933004911,-0.3790458252 H,0,-0.5261248396,2.4345198411,-0.5478754601 S,0,-1.6247942368,-0.0015272356,0.7473191902 O,0,-1.1404799825,0.0500585984,2.0853593588 O,0,-2.9751720636,-0.0335177124,0.2911104345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.3675 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3684 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9796 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8091 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3841 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.976 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8182 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.381 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1424 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5939 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7819 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4116 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1428 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.438 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1531 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 121.1885 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3651 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 111.7795 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 82.8854 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 113.2972 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1735 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 121.1825 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 91.348 calculate D2E/DX2 analytically ! ! A28 A(14,8,16) 111.7742 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 82.8374 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 113.342 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.2806 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 113.604 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 107.0781 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 113.5794 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 107.1233 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5831 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0194 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7279 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7518 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0045 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4619 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5223 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0241 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9601 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8667 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -163.9406 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.459 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7588 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 5.4339 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.9155 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.438 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5482 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0167 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9695 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8226 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 163.9543 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.432 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7874 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -5.4356 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.958 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4914 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.7955 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5372 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1759 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0121 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7069 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7359 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.017 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4838 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5427 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8082 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1653 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.4028 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -58.5358 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 153.6599 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -73.8572 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 177.2042 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 29.3999 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,8) 175.4498 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,18) 66.5112 calculate D2E/DX2 analytically ! ! D45 D(15,7,17,19) -81.2931 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.4001 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 58.5697 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -153.5981 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 73.8854 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -177.1448 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -29.3125 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) -175.4459 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -66.4761 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) 81.3561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772441 -0.743709 -0.415229 2 6 0 0.755766 0.715171 -0.465218 3 6 0 1.932190 1.429131 0.014442 4 6 0 3.024229 0.767053 0.467099 5 6 0 3.040606 -0.679981 0.516992 6 6 0 1.964252 -1.396179 0.111627 7 6 0 -0.382549 -1.448782 -0.655372 8 6 0 -0.414659 1.375746 -0.752019 9 1 0 1.902172 2.517998 -0.022031 10 1 0 3.912883 1.297049 0.808393 11 1 0 3.940640 -1.164984 0.893548 12 1 0 1.958903 -2.485376 0.150160 13 1 0 -1.131080 -1.161470 -1.387718 14 1 0 -1.156489 1.022085 -1.461758 15 1 0 -0.470337 -2.493300 -0.379046 16 1 0 -0.526125 2.434520 -0.547875 17 16 0 -1.624794 -0.001527 0.747319 18 8 0 -1.140480 0.050059 2.085359 19 8 0 -2.975172 -0.033518 0.291110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500174 1.457322 0.000000 4 C 2.851570 2.453126 1.354915 0.000000 5 C 2.453094 2.851610 2.435056 1.447987 0.000000 6 C 1.457295 2.500197 2.827163 2.435053 1.354917 7 C 1.374336 2.452470 3.753538 4.216159 3.699119 8 C 2.452493 1.374231 2.469416 3.699014 4.216072 9 H 3.474137 2.181936 1.089891 2.136368 3.437099 10 H 3.940091 3.453701 2.137978 1.089534 2.180465 11 H 3.453673 3.940133 3.396488 2.180467 1.089533 12 H 2.181917 3.474152 3.916951 3.437101 2.136375 13 H 2.177993 2.816554 4.249811 4.942280 4.611152 14 H 2.816740 2.178075 3.447433 4.611283 4.942478 15 H 2.146364 3.435847 4.616540 4.853643 4.051880 16 H 3.435841 2.146215 2.714833 4.051620 4.853414 17 S 2.765699 2.766039 3.903335 4.720450 4.720097 18 O 3.246887 3.247086 3.953712 4.525223 4.524844 19 O 3.879161 3.879751 5.128166 6.055138 6.054628 6 7 8 9 10 6 C 0.000000 7 C 2.469520 0.000000 8 C 3.753488 2.826363 0.000000 9 H 3.916951 4.621300 2.684274 0.000000 10 H 3.396487 5.304048 4.600946 2.494650 0.000000 11 H 2.137981 4.601050 5.303945 4.307899 2.463661 12 H 1.089892 2.684363 4.621254 5.006658 4.307905 13 H 3.447347 1.085899 2.711981 4.960263 6.025677 14 H 4.250008 2.711904 1.085871 3.696752 5.561270 15 H 2.715080 1.084012 3.887381 5.556021 5.915182 16 H 4.616403 3.887441 1.084021 2.485982 4.778922 17 S 3.902616 2.367543 2.368401 4.402203 5.688224 18 O 3.953047 3.214435 3.214806 4.448544 5.359300 19 O 5.127082 3.101693 3.103283 5.513327 7.034436 11 12 13 14 15 11 H 0.000000 12 H 2.494663 0.000000 13 H 5.561163 3.696727 0.000000 14 H 6.025900 4.960467 2.184958 0.000000 15 H 4.779188 2.486228 1.796600 3.741792 0.000000 16 H 5.914906 5.555897 3.741985 1.796528 4.931027 17 S 5.687625 4.401021 2.479437 2.479337 2.968232 18 O 5.358593 4.447426 3.678336 3.677925 3.604311 19 O 7.033605 5.511495 2.737045 2.737600 3.574051 16 17 18 19 16 H 0.000000 17 S 2.969668 0.000000 18 O 3.605137 1.423929 0.000000 19 O 3.576722 1.425717 2.567569 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655894 0.729534 -0.645455 2 6 0 -0.656294 -0.730296 -0.644869 3 6 0 -1.802252 -1.413380 -0.058387 4 6 0 -2.853242 -0.723268 0.446551 5 6 0 -2.852662 0.724718 0.446268 6 6 0 -1.801221 1.413783 -0.059163 7 6 0 0.485605 1.412281 -0.991339 8 6 0 0.484667 -1.414082 -0.990058 9 1 0 -1.784964 -2.503134 -0.058357 10 1 0 -3.720290 -1.230675 0.868273 11 1 0 -3.719177 1.232986 0.868048 12 1 0 -1.783084 2.503524 -0.059649 13 1 0 1.177580 1.091030 -1.764092 14 1 0 1.177487 -1.093928 -1.762470 15 1 0 0.602436 2.464639 -0.759016 16 1 0 0.600551 -2.466387 -0.756978 17 16 0 1.810850 -0.000005 0.370438 18 8 0 1.422274 0.000449 1.740322 19 8 0 3.125678 0.000337 -0.180830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053455 0.7010795 0.6545967 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239459848471 1.378620297620 -1.219732501419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.240215171621 -1.380059645501 -1.218625922140 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.405763490441 -2.670900734963 -0.110335491701 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391845439765 -1.366779129068 0.843858603839 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.390749392251 1.369518576248 0.843324265788 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.403814088894 2.671663059228 -0.111802226459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.917660678811 2.668823865815 -1.873359198110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.915888694677 -2.672227569158 -1.870938638750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.373093428420 -4.730237064691 -0.110278302616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.030329535529 -2.325638294632 1.640797609591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.028225130336 2.330006302466 1.640373553633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.369539954812 4.730974189158 -0.112721123232 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225302825014 2.061747022498 -3.333650039277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225127125072 -2.067224485084 -3.330585312097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.138439032240 4.657493510679 -1.434331894167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.134877036140 -4.660795909797 -1.430480357966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.422009963180 -0.000009620087 0.700026980411 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 2.687708333214 0.000848137416 3.288732190869 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.906675537721 0.000636403769 -0.341718336711 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 337.7095645672 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Chelo\TS PM6.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) = 0.400177607031E-02 A.U. after 2 cycles NFock= 1 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=4.83D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.47D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.51D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=6.94D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-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=2.32D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.89D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.33D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.38D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=8.06D-09 Max=8.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46680 -0.44362 -0.43515 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32948 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 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 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41302 -0.05954 -0.25021 -0.30077 2 1PX 0.02544 -0.02948 0.00343 -0.18556 0.00018 3 1PY -0.01003 -0.06034 0.00580 0.02719 -0.20438 4 1PZ 0.00350 0.03337 0.00417 0.06582 -0.01890 5 2 C 1S 0.06064 0.41306 -0.05952 -0.25032 0.30069 6 1PX 0.02542 -0.02944 0.00345 -0.18557 -0.00036 7 1PY 0.01004 0.06036 -0.00581 -0.02696 -0.20441 8 1PZ 0.00348 0.03330 0.00418 0.06583 0.01905 9 3 C 1S 0.01805 0.32676 -0.04893 0.17459 0.38235 10 1PX 0.00965 0.01732 0.00022 -0.15219 0.03732 11 1PY 0.00712 0.11650 -0.01661 0.06362 0.00330 12 1PZ -0.00276 -0.00818 0.00172 0.06940 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04774 0.38776 0.17284 14 1PX 0.00569 0.09900 -0.01415 0.03799 0.07628 15 1PY 0.00161 0.04472 -0.00721 0.06443 -0.11994 16 1PZ -0.00227 -0.04783 0.00737 -0.01981 -0.03663 17 5 C 1S 0.00847 0.29619 -0.04774 0.38780 -0.17275 18 1PX 0.00569 0.09895 -0.01414 0.03795 -0.07637 19 1PY -0.00162 -0.04482 0.00722 -0.06444 -0.11987 20 1PZ -0.00227 -0.04782 0.00737 -0.01980 0.03670 21 6 C 1S 0.01806 0.32674 -0.04893 0.17469 -0.38233 22 1PX 0.00965 0.01722 0.00023 -0.15221 -0.03736 23 1PY -0.00713 -0.11652 0.01661 -0.06347 0.00333 24 1PZ -0.00276 -0.00811 0.00171 0.06944 0.01756 25 7 C 1S 0.06753 0.19934 -0.05044 -0.31636 -0.30276 26 1PX 0.00852 -0.08854 -0.00025 0.05479 0.09978 27 1PY -0.02723 -0.06514 0.01343 0.07965 -0.00188 28 1PZ 0.01851 0.02937 0.00667 -0.00873 -0.03428 29 8 C 1S 0.06744 0.19939 -0.05035 -0.31644 0.30268 30 1PX 0.00850 -0.08852 -0.00022 0.05477 -0.09979 31 1PY 0.02723 0.06523 -0.01342 -0.07970 -0.00182 32 1PZ 0.01845 0.02931 0.00669 -0.00867 0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04582 0.17474 34 10 H 1S 0.00150 0.08382 -0.01414 0.14411 0.06976 35 11 H 1S 0.00150 0.08382 -0.01414 0.14413 -0.06972 36 12 H 1S 0.00608 0.09960 -0.01536 0.04587 -0.17473 37 13 H 1S 0.03845 0.06964 -0.03633 -0.14302 -0.09387 38 14 H 1S 0.03842 0.06964 -0.03628 -0.14305 0.09382 39 15 H 1S 0.02311 0.06506 -0.01687 -0.10627 -0.14079 40 16 H 1S 0.02306 0.06509 -0.01683 -0.10631 0.14077 41 17 S 1S 0.63389 -0.02776 -0.00745 -0.02251 -0.00001 42 1PX 0.15145 -0.12070 -0.30227 0.09629 0.00009 43 1PY 0.00017 -0.00002 0.00002 0.00002 -0.04854 44 1PZ 0.14317 0.00135 0.36673 0.07494 0.00006 45 1D 0 0.04157 0.00556 0.07699 0.00422 0.00000 46 1D+1 -0.07305 0.01519 0.00935 -0.01605 -0.00002 47 1D-1 0.00002 0.00000 0.00005 0.00001 0.00366 48 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00001 49 1D-2 0.00001 -0.00001 -0.00003 0.00000 0.00448 50 18 O 1S 0.44565 0.02129 0.58785 0.06684 0.00003 51 1PX 0.09688 -0.01912 0.02870 0.02636 0.00002 52 1PY -0.00006 0.00000 -0.00007 0.00000 -0.01148 53 1PZ -0.24615 -0.00872 -0.18224 -0.00623 0.00001 54 19 O 1S 0.42849 -0.15823 -0.57019 0.08787 0.00010 55 1PX -0.22780 0.04859 0.17944 -0.00867 -0.00001 56 1PY -0.00004 0.00001 0.00006 0.00000 -0.01147 57 1PZ 0.12380 -0.03187 -0.04362 0.03046 0.00003 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 0.13117 -0.19808 -0.20638 0.21139 -0.02930 2 1PX 0.15861 0.21371 -0.04175 -0.13346 -0.03375 3 1PY 0.08657 0.07062 0.31046 0.12617 -0.04737 4 1PZ -0.05870 -0.08264 0.03353 0.06263 0.05940 5 2 C 1S -0.13120 -0.19802 -0.20641 -0.21129 -0.02978 6 1PX -0.15855 0.21371 -0.04194 0.13368 -0.03336 7 1PY 0.08675 -0.07086 -0.31040 0.12592 0.04772 8 1PZ 0.05859 -0.08256 0.03375 -0.06284 0.05915 9 3 C 1S 0.28200 -0.18683 0.29078 -0.12664 0.03946 10 1PX -0.16705 -0.14966 -0.01816 -0.26165 -0.01119 11 1PY 0.01307 -0.01746 -0.19785 0.01185 0.01231 12 1PZ 0.07691 0.07983 0.01359 0.13098 0.01571 13 4 C 1S 0.28040 0.29485 -0.10219 0.24449 -0.03353 14 1PX 0.06400 -0.15311 0.10906 -0.06771 0.05666 15 1PY -0.18575 0.11626 -0.20268 -0.15076 -0.03147 16 1PZ -0.03179 0.07635 -0.05050 0.03390 -0.02276 17 5 C 1S -0.28035 0.29491 -0.10221 -0.24439 -0.03415 18 1PX -0.06416 -0.15318 0.10921 0.06742 0.05687 19 1PY -0.18571 -0.11606 0.20256 -0.15093 0.03103 20 1PZ 0.03189 0.07641 -0.05061 -0.03380 -0.02287 21 6 C 1S -0.28203 -0.18680 0.29079 0.12652 0.03980 22 1PX 0.16701 -0.14970 -0.01799 0.26166 -0.01054 23 1PY 0.01290 0.01762 0.19787 0.01161 -0.01226 24 1PZ -0.07694 0.07986 0.01347 -0.13108 0.01541 25 7 C 1S 0.35979 0.28078 0.16837 -0.24326 -0.08869 26 1PX -0.03076 0.10641 0.06150 -0.20064 0.06971 27 1PY 0.00317 0.00999 0.17410 -0.06866 -0.05510 28 1PZ 0.00223 -0.04933 -0.01188 0.08759 0.04800 29 8 C 1S -0.35977 0.28082 0.16836 0.24353 -0.08796 30 1PX 0.03078 0.10640 0.06138 0.20049 0.07019 31 1PY 0.00315 -0.01010 -0.17416 -0.06897 0.05488 32 1PZ -0.00224 -0.04932 -0.01175 -0.08765 0.04762 33 9 H 1S 0.11675 -0.07305 0.24978 -0.06687 0.00914 34 10 H 1S 0.13798 0.18814 -0.05354 0.19406 -0.03973 35 11 H 1S -0.13796 0.18818 -0.05356 -0.19395 -0.04023 36 12 H 1S -0.11677 -0.07303 0.24978 0.06683 0.00932 37 13 H 1S 0.14830 0.19270 0.08305 -0.20657 -0.02122 38 14 H 1S -0.14827 0.19274 0.08306 0.20673 -0.02056 39 15 H 1S 0.16442 0.13489 0.18089 -0.15841 -0.06292 40 16 H 1S -0.16441 0.13490 0.18089 0.15855 -0.06247 41 17 S 1S 0.00004 0.09480 0.00699 -0.00067 0.50447 42 1PX -0.00009 -0.08010 0.00408 0.00013 -0.06771 43 1PY 0.06998 -0.00002 0.00005 -0.09164 -0.00017 44 1PZ -0.00008 -0.07202 -0.00410 0.00015 -0.05749 45 1D 0 0.00001 0.00157 0.00217 0.00000 -0.00671 46 1D+1 0.00002 0.01224 0.00061 -0.00002 0.00939 47 1D-1 -0.00591 -0.00001 0.00000 0.00686 0.00000 48 1D+2 -0.00001 -0.01093 -0.00657 0.00002 -0.00919 49 1D-2 -0.00545 0.00000 0.00000 0.00141 0.00000 50 18 O 1S -0.00003 -0.06140 0.00521 0.00063 -0.49784 51 1PX -0.00002 -0.01719 0.00462 -0.00006 0.05768 52 1PY 0.01826 0.00000 0.00002 -0.03525 -0.00015 53 1PZ -0.00002 -0.02297 0.00205 0.00037 -0.28199 54 19 O 1S -0.00012 -0.12088 -0.02815 0.00071 -0.49636 55 1PX -0.00001 -0.02793 -0.00615 0.00038 -0.26849 56 1PY 0.02048 0.00000 0.00002 -0.04507 -0.00014 57 1PZ -0.00003 -0.02671 -0.00337 -0.00008 0.09329 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55496 -0.55255 1 1 C 1S -0.09116 0.03614 -0.20628 0.06008 0.03574 2 1PX -0.15953 -0.11664 -0.15304 -0.21485 -0.01843 3 1PY -0.08580 0.24204 -0.08107 -0.06326 -0.00615 4 1PZ 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0.00000 0.00000 0.75528 44 1PZ 0.00000 0.00000 0.00000 0.80747 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10740 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.20227 47 1D-1 0.00000 0.05507 48 1D+2 0.00000 0.00000 0.06766 49 1D-2 0.00000 0.00000 0.00000 0.04649 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66818 52 1PY 0.00000 1.63619 53 1PZ 0.00000 0.00000 1.46475 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51524 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 1.64443 57 1PZ 0.00000 1.63904 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94267 3 1PY 0.95306 4 1PZ 0.96335 5 2 C 1S 1.08972 6 1PX 0.94269 7 1PY 0.95305 8 1PZ 0.96332 9 3 C 1S 1.11069 10 1PX 0.98470 11 1PY 1.07192 12 1PZ 1.00484 13 4 C 1S 1.10810 14 1PX 1.03480 15 1PY 0.99094 16 1PZ 0.99169 17 5 C 1S 1.10810 18 1PX 1.03474 19 1PY 0.99101 20 1PZ 0.99165 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07191 24 1PZ 1.00486 25 7 C 1S 1.13339 26 1PX 1.05870 27 1PY 1.13179 28 1PZ 1.08880 29 8 C 1S 1.13336 30 1PX 1.05876 31 1PY 1.13167 32 1PZ 1.08885 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82427 38 14 H 1S 0.82430 39 15 H 1S 0.83412 40 16 H 1S 0.83413 41 17 S 1S 1.80174 42 1PX 0.81613 43 1PY 0.75528 44 1PZ 0.80747 45 1D 0 0.10740 46 1D+1 0.20227 47 1D-1 0.05507 48 1D+2 0.06766 49 1D-2 0.04649 50 18 O 1S 1.87481 51 1PX 1.66818 52 1PY 1.63619 53 1PZ 1.46475 54 19 O 1S 1.87419 55 1PX 1.51524 56 1PY 1.64443 57 1PZ 1.63904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948818 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125533 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172179 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412674 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412632 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824268 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834120 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834125 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659517 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643918 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672900 Mulliken charges: 1 1 C 0.051182 2 C 0.051218 3 C -0.172159 4 C -0.125533 5 C -0.125501 6 C -0.172179 7 C -0.412674 8 C -0.412632 9 H 0.155482 10 H 0.150227 11 H 0.150226 12 H 0.155487 13 H 0.175732 14 H 0.175704 15 H 0.165880 16 H 0.165875 17 S 1.340483 18 O -0.643918 19 O -0.672900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051182 2 C 0.051218 3 C -0.016677 4 C 0.024694 5 C 0.024725 6 C -0.016692 7 C -0.071061 8 C -0.071053 17 S 1.340483 18 O -0.643918 19 O -0.672900 APT charges: 1 1 C -0.082143 2 C -0.081946 3 C -0.166403 4 C -0.161592 5 C -0.161587 6 C -0.166462 7 C -0.264640 8 C -0.264550 9 H 0.179014 10 H 0.190465 11 H 0.190468 12 H 0.178994 13 H 0.123305 14 H 0.123246 15 H 0.220264 16 H 0.220252 17 S 1.671649 18 O -0.792511 19 O -0.955883 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082143 2 C -0.081946 3 C 0.012611 4 C 0.028873 5 C 0.028881 6 C 0.012532 7 C 0.078928 8 C 0.078947 17 S 1.671649 18 O -0.792511 19 O -0.955883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= -0.0020 Z= -1.9522 Tot= 3.7680 N-N= 3.377095645672D+02 E-N=-6.035180706063D+02 KE=-3.434120626733D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911277 2 O -1.109515 -1.101034 3 O -1.091794 -0.871258 4 O -1.031669 -1.024888 5 O -0.997329 -1.002864 6 O -0.910144 -0.910250 7 O -0.858969 -0.859472 8 O -0.782182 -0.777060 9 O -0.736734 -0.735604 10 O -0.731252 -0.607864 11 O -0.640869 -0.624416 12 O -0.619883 -0.575828 13 O -0.601199 -0.606866 14 O -0.554959 -0.472080 15 O -0.552545 -0.403017 16 O -0.541596 -0.426799 17 O -0.537174 -0.519987 18 O -0.532720 -0.426750 19 O -0.521922 -0.533831 20 O -0.512255 -0.481287 21 O -0.481911 -0.442152 22 O -0.466796 -0.448292 23 O -0.443619 -0.438843 24 O -0.435145 -0.269251 25 O -0.431661 -0.268671 26 O -0.415214 -0.381813 27 O -0.398896 -0.404876 28 O -0.329478 -0.311931 29 O -0.329398 -0.332344 30 V -0.054842 -0.293501 31 V -0.015585 -0.176842 32 V 0.016247 -0.263523 33 V 0.027784 -0.230578 34 V 0.046746 -0.097466 35 V 0.082053 -0.238585 36 V 0.102043 -0.037333 37 V 0.130770 -0.214231 38 V 0.134069 -0.206930 39 V 0.148561 -0.229270 40 V 0.159655 -0.196004 41 V 0.169933 -0.217931 42 V 0.175803 -0.197582 43 V 0.183569 -0.207570 44 V 0.196619 -0.235355 45 V 0.197517 -0.222739 46 V 0.201911 -0.240596 47 V 0.204243 -0.244148 48 V 0.208173 -0.268423 49 V 0.213879 -0.230414 50 V 0.215101 -0.230318 51 V 0.215317 -0.232412 52 V 0.220597 -0.224937 53 V 0.289534 -0.077384 54 V 0.292938 -0.123733 55 V 0.301225 -0.085598 56 V 0.302110 -0.106762 57 V 0.337419 -0.036234 Total kinetic energy from orbitals=-3.434120626733D+01 Exact polarizability: 160.792 0.024 107.373 -19.749 0.004 61.766 Approx polarizability: 131.070 -0.003 83.338 -27.273 -0.003 56.611 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 --- -486.8276 -1.7082 -0.7930 -0.0181 0.1008 1.1043 Low frequencies --- 2.1477 73.6374 77.7317 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2293014 77.6660302 29.4557129 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 -- -486.8276 73.6374 77.7317 Red. masses -- 5.9711 7.6314 6.2081 Frc consts -- 0.8338 0.0244 0.0221 IR Inten -- 10.2175 3.4711 1.5975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.06 0.04 0.12 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 0.00 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.13 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.08 0.00 -0.01 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.04 15 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 16 1 0.27 0.20 0.38 0.05 0.01 -0.17 0.10 0.08 0.10 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 19 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 4 5 6 A A A Frequencies -- 98.0043 149.9494 165.3507 Red. masses -- 6.5261 10.1505 4.0952 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4850 4.9914 16.4729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 0.05 0.10 0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 0.15 0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 0.09 -0.08 0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 -0.08 -0.08 -0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 -0.15 0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 -0.09 0.18 0.04 0.08 0.00 -0.05 -0.12 0.05 -0.25 8 6 0.09 0.18 -0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 0.28 0.01 0.16 0.03 0.00 -0.22 -0.08 0.00 -0.23 10 1 0.16 -0.14 0.13 0.25 0.00 0.24 -0.10 -0.02 -0.25 11 1 -0.16 -0.14 -0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 -0.28 0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 -0.01 0.22 0.10 0.17 0.00 0.03 -0.11 -0.07 -0.18 14 1 0.01 0.22 -0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 1 -0.17 0.18 0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 16 1 0.17 0.18 -0.07 0.07 0.00 -0.03 0.14 0.08 0.40 17 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 18 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6251 241.4472 287.6724 Red. masses -- 5.2902 13.2257 3.8459 Frc consts -- 0.1615 0.4543 0.1875 IR Inten -- 5.2502 83.8768 24.9280 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 -0.04 0.11 -0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 0.04 0.11 0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 0.06 0.04 -0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 -0.06 0.04 0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 0.14 0.15 0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 0.09 0.04 -0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.38 -0.09 0.04 0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 15 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 16 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.2270 410.2205 442.5210 Red. masses -- 3.6334 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4965 0.5061 0.9943 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.07 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.02 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 16 1 -0.27 -0.21 0.21 -0.35 -0.06 0.17 0.21 0.03 -0.03 17 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2615 486.3394 558.3670 Red. masses -- 2.9831 4.8322 6.7789 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.1001 0.3616 1.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.05 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.02 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 1 -0.06 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2365 729.4379 741.3268 Red. masses -- 3.1358 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0285 3.3501 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.00 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.31 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 -0.28 -0.15 -0.32 0.28 0.17 0.34 15 1 0.02 0.06 -0.17 0.18 -0.10 0.38 0.23 -0.13 0.45 16 1 -0.02 0.06 0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0146 820.6282 859.5404 Red. masses -- 1.2593 5.6161 2.7383 Frc consts -- 0.4904 2.2283 1.1920 IR Inten -- 73.9873 2.3844 6.3427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 15 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 16 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3077 944.5332 955.8749 Red. masses -- 1.4649 1.5136 1.6194 Frc consts -- 0.6903 0.7956 0.8718 IR Inten -- 1.1297 5.6561 7.1929 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.12 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.02 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.03 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 15 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 16 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6642 976.2038 985.6474 Red. masses -- 1.6690 2.9035 1.6946 Frc consts -- 0.8999 1.6302 0.9700 IR Inten -- 21.3522 194.9094 0.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 0.02 -0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 0.02 0.01 0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 -0.05 -0.05 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 0.19 0.01 0.31 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 0.19 -0.01 0.30 0.15 0.01 0.33 13 1 -0.03 0.22 -0.16 0.25 0.06 0.17 0.02 0.07 -0.03 14 1 -0.04 -0.21 -0.16 0.25 -0.06 0.17 -0.02 0.07 0.03 15 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 -0.06 0.00 0.02 16 1 -0.18 -0.05 -0.08 0.02 0.15 0.39 0.06 0.00 -0.02 17 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1269 1049.1286 1103.5084 Red. masses -- 1.7313 1.1965 1.8018 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.4129 2.1906 3.3062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 0.32 0.22 0.38 0.05 -0.03 0.02 15 1 -0.25 0.14 -0.35 -0.29 0.11 -0.31 -0.04 -0.01 0.03 16 1 -0.25 -0.15 -0.36 0.29 0.11 0.31 -0.04 0.01 0.03 17 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0134 1193.3580 1223.1989 Red. masses -- 1.3488 1.0583 17.7449 Frc consts -- 1.0786 0.8880 15.6429 IR Inten -- 11.2457 1.5585 220.8632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.05 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 16 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8068 1304.7062 1314.1103 Red. masses -- 1.3217 1.1456 1.1769 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0135 13.4174 56.0285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 -0.01 0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 0.04 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 15 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 16 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7568 1381.9451 1449.3225 Red. masses -- 2.0054 1.9508 6.6469 Frc consts -- 2.1686 2.1950 8.2262 IR Inten -- 0.1100 1.9073 28.9002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 16 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3945 1640.6246 1651.9788 Red. masses -- 7.0138 9.5784 9.8627 Frc consts -- 9.7039 15.1902 15.8582 IR Inten -- 73.3941 3.5666 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.15 0.07 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.00 -0.29 0.21 0.14 4 6 0.08 -0.03 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.09 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.30 -0.19 -0.11 0.13 -0.08 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 16 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.07 0.03 17 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2635 2698.7159 2702.1219 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8922 4.6943 4.7117 IR Inten -- 0.4871 17.2482 90.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.02 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.41 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 15 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 16 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0343 2748.4180 2753.7085 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4869 53.1423 58.8412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0038 2761.6541 2770.5814 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1346 249.4334 21.1391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 0.16 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 -0.23 -0.11 0.25 0.11 0.05 -0.12 0.23 0.11 -0.26 15 1 0.07 0.56 0.12 0.03 0.22 0.05 0.06 0.52 0.12 16 1 -0.07 0.55 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.965222574.231812757.02784 X 0.99977 -0.00001 -0.02125 Y 0.00001 1.00000 -0.00003 Z 0.02125 0.00003 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): 2.00535 0.70108 0.65460 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.3 (Joules/Mol) 82.55384 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.84 141.01 215.74 237.90 (Kelvin) 327.50 347.39 413.90 526.92 590.22 636.69 646.39 699.73 803.36 1018.99 1049.50 1066.60 1169.75 1180.70 1236.69 1286.71 1358.97 1375.29 1376.42 1404.54 1418.12 1474.93 1509.46 1587.70 1676.19 1716.97 1759.91 1825.53 1877.18 1890.71 1949.19 1988.31 2085.25 2204.77 2360.49 2376.83 2488.02 3882.85 3887.75 3948.05 3954.36 3961.97 3972.46 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 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 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188561D-43 -43.724547 -100.679491 Total V=0 0.613430D+17 16.787765 38.655258 Vib (Bot) 0.243464D-57 -57.613565 -132.660136 Vib (Bot) 1 0.279937D+01 0.447061 1.029395 Vib (Bot) 2 0.265033D+01 0.423300 0.974685 Vib (Bot) 3 0.209487D+01 0.321157 0.739491 Vib (Bot) 4 0.135227D+01 0.131063 0.301784 Vib (Bot) 5 0.122060D+01 0.086575 0.199346 Vib (Bot) 6 0.866170D+00 -0.062397 -0.143674 Vib (Bot) 7 0.811570D+00 -0.090674 -0.208785 Vib (Bot) 8 0.665602D+00 -0.176785 -0.407064 Vib (Bot) 9 0.498397D+00 -0.302425 -0.696359 Vib (Bot) 10 0.431215D+00 -0.365307 -0.841150 Vib (Bot) 11 0.389866D+00 -0.409085 -0.941953 Vib (Bot) 12 0.381938D+00 -0.418007 -0.962497 Vib (Bot) 13 0.342014D+00 -0.465956 -1.072904 Vib (Bot) 14 0.278794D+00 -0.554716 -1.277281 Vib (V=0) 0.792041D+03 2.898748 6.674613 Vib (V=0) 1 0.334367D+01 0.524224 1.207070 Vib (V=0) 2 0.319708D+01 0.504754 1.162239 Vib (V=0) 3 0.265371D+01 0.423854 0.975959 Vib (V=0) 4 0.194175D+01 0.288192 0.663588 Vib (V=0) 5 0.181904D+01 0.259843 0.598311 Vib (V=0) 6 0.150013D+01 0.176128 0.405549 Vib (V=0) 7 0.145323D+01 0.162334 0.373788 Vib (V=0) 8 0.133248D+01 0.124661 0.287043 Vib (V=0) 9 0.120597D+01 0.081338 0.187288 Vib (V=0) 10 0.116026D+01 0.064556 0.148646 Vib (V=0) 11 0.113403D+01 0.054625 0.125779 Vib (V=0) 12 0.112919D+01 0.052766 0.121498 Vib (V=0) 13 0.110578D+01 0.043670 0.100554 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904698D+06 5.956504 13.715357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025809 -0.000010015 -0.000004738 2 6 0.000042027 -0.000027253 -0.000009609 3 6 0.000002219 -0.000004277 0.000003827 4 6 -0.000003902 -0.000001688 -0.000003512 5 6 -0.000002177 0.000003427 0.000000292 6 6 -0.000005739 0.000002414 0.000001211 7 6 0.000026487 -0.000002300 0.000020675 8 6 -0.000044313 0.000040653 0.000006762 9 1 -0.000000404 -0.000000321 0.000001657 10 1 -0.000001566 -0.000000110 0.000003403 11 1 0.000001189 0.000000030 -0.000003539 12 1 -0.000000074 0.000000434 0.000001755 13 1 0.000000242 0.000007832 0.000007817 14 1 0.000011057 -0.000012429 -0.000001664 15 1 0.000002100 -0.000002879 -0.000009111 16 1 -0.000008690 -0.000000112 -0.000001546 17 16 0.000007106 0.000001772 -0.000017011 18 8 0.000002847 -0.000003777 0.000000565 19 8 -0.000002600 0.000008600 0.000002765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044313 RMS 0.000012825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041484 RMS 0.000006120 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 --- -0.04199 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03766 0.04069 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05698 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31691 0.35716 0.39204 0.42878 Eigenvalues --- 0.49759 0.52289 0.57016 0.60773 0.63731 Eigenvalues --- 0.70468 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.56796 -0.56795 0.24226 -0.24219 0.19987 D22 A31 A23 A29 R3 1 -0.19983 0.12038 0.10380 0.10380 0.09796 Angle between quadratic step and forces= 66.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040514 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00000 0.00000 0.00002 0.00002 2.75870 R2 2.75389 -0.00001 0.00000 0.00002 0.00002 2.75391 R3 2.59712 -0.00003 0.00000 -0.00009 -0.00009 2.59703 R4 2.75394 0.00000 0.00000 -0.00003 -0.00003 2.75391 R5 2.59692 0.00004 0.00000 0.00011 0.00011 2.59703 R6 2.56042 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 2.04849 0.00000 0.00000 -0.00001 -0.00001 2.04847 R15 4.47401 0.00000 0.00000 0.00083 0.00083 4.47484 R16 2.05200 0.00000 0.00000 0.00003 0.00003 2.05203 R17 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04847 R18 4.47563 -0.00001 0.00000 -0.00079 -0.00079 4.47484 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05913 0.00000 0.00000 -0.00004 -0.00004 2.05910 A2 2.09106 0.00001 0.00000 0.00008 0.00008 2.09115 A3 2.11855 -0.00001 0.00000 -0.00004 -0.00004 2.11851 A4 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A5 2.09122 0.00000 0.00000 -0.00008 -0.00008 2.09115 A6 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16688 0.00000 0.00000 0.00001 0.00001 2.16689 A20 2.11514 0.00000 0.00000 0.00007 0.00007 2.11521 A21 1.59462 0.00000 0.00000 -0.00022 -0.00022 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.44662 -0.00001 0.00000 -0.00048 -0.00048 1.44614 A24 1.97741 0.00001 0.00000 0.00048 0.00048 1.97789 A25 2.16724 -0.00001 0.00000 -0.00034 -0.00034 2.16689 A26 2.11503 0.00001 0.00000 0.00017 0.00017 2.11521 A27 1.59432 -0.00001 0.00000 0.00008 0.00008 1.59440 A28 1.95083 0.00000 0.00000 0.00009 0.00009 1.95092 A29 1.44579 0.00000 0.00000 0.00036 0.00036 1.44614 A30 1.97819 0.00000 0.00000 -0.00031 -0.00031 1.97789 A31 1.27899 0.00001 0.00000 0.00001 0.00001 1.27900 A32 1.98276 -0.00001 0.00000 -0.00035 -0.00035 1.98242 A33 1.86886 0.00000 0.00000 0.00054 0.00054 1.86940 A34 1.98234 0.00000 0.00000 0.00008 0.00008 1.98242 A35 1.86965 -0.00001 0.00000 -0.00025 -0.00025 1.86940 A36 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D2 -2.96231 0.00000 0.00000 -0.00013 -0.00013 -2.96244 D3 2.96273 0.00000 0.00000 -0.00028 -0.00028 2.96244 D4 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D5 -0.02552 0.00000 0.00000 0.00017 0.00017 -0.02534 D6 3.13325 0.00000 0.00000 0.00015 0.00015 3.13341 D7 -2.98493 0.00000 0.00000 0.00010 0.00010 -2.98483 D8 0.17384 0.00000 0.00000 0.00008 0.00008 0.17392 D9 0.64345 0.00000 0.00000 -0.00054 -0.00054 0.64290 D10 -2.86130 0.00000 0.00000 -0.00027 -0.00027 -2.86157 D11 -0.79341 0.00001 0.00000 0.00019 0.00019 -0.79322 D12 -2.68360 -0.00001 0.00000 -0.00049 -0.00049 -2.68408 D13 0.09484 -0.00001 0.00000 -0.00021 -0.00021 0.09463 D14 2.16273 0.00000 0.00000 0.00024 0.00024 2.16298 D15 0.02510 0.00000 0.00000 0.00025 0.00025 0.02534 D16 -3.13371 0.00000 0.00000 0.00030 0.00030 -3.13341 D17 2.98480 0.00000 0.00000 0.00003 0.00003 2.98483 D18 -0.17400 0.00000 0.00000 0.00008 0.00008 -0.17392 D19 -0.64268 0.00000 0.00000 -0.00023 -0.00023 -0.64290 D20 2.86154 0.00000 0.00000 0.00003 0.00003 2.86157 D21 0.79294 0.00000 0.00000 0.00029 0.00029 0.79322 D22 2.68410 0.00000 0.00000 -0.00001 -0.00001 2.68408 D23 -0.09487 0.00000 0.00000 0.00024 0.00024 -0.09463 D24 -2.16347 0.00000 0.00000 0.00050 0.00050 -2.16298 D25 -0.02603 0.00000 0.00000 0.00003 0.00003 -0.02600 D26 3.12057 0.00000 0.00000 0.00011 0.00011 3.12068 D27 3.13352 0.00000 0.00000 -0.00003 -0.00003 3.13348 D28 -0.00307 0.00000 0.00000 0.00005 0.00005 -0.00302 D29 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D30 -3.13648 0.00000 0.00000 -0.00022 -0.00022 -3.13670 D31 3.13698 0.00000 0.00000 -0.00029 -0.00029 3.13670 D32 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D33 0.02590 0.00000 0.00000 0.00010 0.00010 0.02600 D34 -3.13361 0.00000 0.00000 0.00013 0.00013 -3.13348 D35 -3.12079 0.00000 0.00000 0.00011 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D54 1.41993 -0.00001 0.00000 -0.00086 -0.00086 1.41907 Item Value Threshold Converged? 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0000428,-0.00000383,0.00000390,0.00000169,0.00000351,0.00000218,-0.000 00343,-0.00000029,0.00000574,-0.00000241,-0.00000121,-0.00002649,0.000 00230,-0.00002068,0.00004431,-0.00004065,-0.00000676,0.00000040,0.0000 0032,-0.00000166,0.00000157,0.00000011,-0.00000340,-0.00000119,-0.0000 0003,0.00000354,0.00000007,-0.00000043,-0.00000175,-0.00000024,-0.0000 0783,-0.00000782,-0.00001106,0.00001243,0.00000166,-0.00000210,0.00000 288,0.00000911,0.00000869,0.00000011,0.00000155,-0.00000711,-0.0000017 7,0.00001701,-0.00000285,0.00000378,-0.00000057,0.00000260,-0.00000860 ,-0.00000276|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:35:25 2017.