Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11784. 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 24-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring \exo\TSOPT_afterfreeze_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 S 0.76271 1.69492 0. O 0.03063 0.65724 -0.81337 O 0.80013 3.10424 -0.31741 C -1.72203 0.02901 -0.10348 C -2.25517 1.40575 0.02808 C -1.61148 2.22194 1.0911 C -0.37773 1.60457 1.66895 C -0.47458 0.20372 1.93288 C -1.1469 -0.59742 1.02627 H -2.00804 -0.55274 -0.97948 H 0.13652 2.22562 2.41641 H 0.06996 -0.22706 2.77147 H -1.13142 -1.68073 1.10122 C -3.23067 1.85073 -0.77594 H -3.68084 1.25383 -1.55691 H -3.64072 2.85069 -0.71416 C -2.08181 3.39963 1.51813 H -2.97184 3.86703 1.12384 H -1.60039 3.98913 2.28472 Add virtual bond connecting atoms C4 and O2 Dist= 3.77D+00. Add virtual bond connecting atoms C7 and S1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4451 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.0234 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.9926 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4822 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.414 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4868 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3402 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4957 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.3381 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4288 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3841 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.086 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0799 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.4125 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 98.0787 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 103.8454 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 116.8579 calculate D2E/DX2 analytically ! ! A5 A(2,4,5) 93.1617 calculate D2E/DX2 analytically ! ! A6 A(2,4,9) 93.8163 calculate D2E/DX2 analytically ! ! A7 A(2,4,10) 96.4755 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 119.135 calculate D2E/DX2 analytically ! ! A9 A(5,4,10) 118.215 calculate D2E/DX2 analytically ! ! A10 A(9,4,10) 120.829 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 114.6853 calculate D2E/DX2 analytically ! ! A12 A(4,5,14) 121.1294 calculate D2E/DX2 analytically ! ! A13 A(6,5,14) 124.1809 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 114.0005 calculate D2E/DX2 analytically ! ! A15 A(5,6,17) 123.9973 calculate D2E/DX2 analytically ! ! A16 A(7,6,17) 121.9994 calculate D2E/DX2 analytically ! ! A17 A(1,7,6) 97.3434 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 103.5532 calculate D2E/DX2 analytically ! ! A19 A(1,7,11) 105.7775 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 114.8435 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 114.5378 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 117.3831 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 118.648 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 119.7567 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 121.2279 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 117.6754 calculate D2E/DX2 analytically ! ! A27 A(4,9,13) 120.1884 calculate D2E/DX2 analytically ! ! A28 A(8,9,13) 121.6847 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 123.5831 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 123.2423 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.1719 calculate D2E/DX2 analytically ! ! A32 A(6,17,18) 123.6505 calculate D2E/DX2 analytically ! ! A33 A(6,17,19) 123.3746 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9689 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -102.0124 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 10.9552 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,6) -69.5718 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,8) 48.256 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,11) 172.2943 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,6) 58.9547 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 176.7825 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,11) -59.1792 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) 52.9022 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,9) -66.5949 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,10) 171.7714 calculate D2E/DX2 analytically ! ! D12 D(2,4,5,6) -69.1975 calculate D2E/DX2 analytically ! ! D13 D(2,4,5,14) 110.0707 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,6) 26.9509 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,14) -153.7808 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,6) -168.2778 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,14) 10.9905 calculate D2E/DX2 analytically ! ! D18 D(2,4,9,8) 62.5529 calculate D2E/DX2 analytically ! ! D19 D(2,4,9,13) -109.8664 calculate D2E/DX2 analytically ! ! D20 D(5,4,9,8) -33.2131 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,13) 154.3676 calculate D2E/DX2 analytically ! ! D22 D(10,4,9,8) 162.4244 calculate D2E/DX2 analytically ! ! D23 D(10,4,9,13) -9.995 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) 10.6876 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,17) -168.7091 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,7) -168.5552 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,17) 12.0481 calculate D2E/DX2 analytically ! ! D28 D(4,5,14,15) -0.2418 calculate D2E/DX2 analytically ! ! D29 D(4,5,14,16) -179.5999 calculate D2E/DX2 analytically ! ! D30 D(6,5,14,15) 178.9544 calculate D2E/DX2 analytically ! ! D31 D(6,5,14,16) -0.4037 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,1) 65.6764 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -42.9895 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,11) 176.789 calculate D2E/DX2 analytically ! ! D35 D(17,6,7,1) -114.9133 calculate D2E/DX2 analytically ! ! D36 D(17,6,7,8) 136.4208 calculate D2E/DX2 analytically ! ! D37 D(17,6,7,11) -3.8007 calculate D2E/DX2 analytically ! ! D38 D(5,6,17,18) -0.3245 calculate D2E/DX2 analytically ! ! D39 D(5,6,17,19) -179.3737 calculate D2E/DX2 analytically ! ! D40 D(7,6,17,18) -179.6747 calculate D2E/DX2 analytically ! ! D41 D(7,6,17,19) 1.2761 calculate D2E/DX2 analytically ! ! D42 D(1,7,8,9) -65.5582 calculate D2E/DX2 analytically ! ! D43 D(1,7,8,12) 107.5703 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) 39.3039 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,12) -147.5676 calculate D2E/DX2 analytically ! ! D46 D(11,7,8,9) 178.3476 calculate D2E/DX2 analytically ! ! D47 D(11,7,8,12) -8.5239 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) -1.1035 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,13) 171.1955 calculate D2E/DX2 analytically ! ! D50 D(12,8,9,4) -174.1268 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,13) -1.8278 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 16 0 0.762712 1.694915 0.000000 2 8 0 0.030630 0.657241 -0.813370 3 8 0 0.800127 3.104240 -0.317407 4 6 0 -1.722026 0.029011 -0.103480 5 6 0 -2.255168 1.405751 0.028076 6 6 0 -1.611477 2.221943 1.091097 7 6 0 -0.377730 1.604569 1.668950 8 6 0 -0.474583 0.203719 1.932879 9 6 0 -1.146895 -0.597424 1.026268 10 1 0 -2.008039 -0.552737 -0.979475 11 1 0 0.136517 2.225615 2.416411 12 1 0 0.069956 -0.227065 2.771474 13 1 0 -1.131423 -1.680729 1.101223 14 6 0 -3.230671 1.850725 -0.775939 15 1 0 -3.680843 1.253829 -1.556912 16 1 0 -3.640723 2.850687 -0.714156 17 6 0 -2.081809 3.399631 1.518132 18 1 0 -2.971842 3.867030 1.123843 19 1 0 -1.600388 3.989127 2.284723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.508072 0.000000 3 O 1.445110 2.612644 0.000000 4 C 2.993304 1.992591 3.982970 0.000000 5 C 3.031832 2.548170 3.512699 1.482215 0.000000 6 C 2.665525 2.961723 2.928851 2.499637 1.486782 7 C 2.023404 2.688141 2.753539 2.725990 2.501354 8 C 2.736893 2.828923 3.886090 2.394451 2.871174 9 C 3.155098 2.518932 4.393026 1.414046 2.497472 10 H 3.699780 2.376512 4.658069 1.089771 2.216282 11 H 2.552020 3.592004 2.947223 3.824801 3.477999 12 H 3.443107 3.692513 4.601296 3.397372 3.949496 13 H 4.024352 3.237613 5.351572 2.173323 3.455547 14 C 4.071052 3.473023 4.246043 2.459035 1.340167 15 H 4.729029 3.831945 5.003947 2.729397 2.137245 16 H 4.608261 4.277836 4.465742 3.466436 2.135067 17 C 3.647202 4.173608 3.429579 3.757679 2.495171 18 H 4.464079 4.803163 4.109355 4.218857 2.787870 19 H 4.008442 4.833204 3.649189 4.626103 3.492137 6 7 8 9 10 6 C 0.000000 7 C 1.495726 0.000000 8 C 2.464620 1.428783 0.000000 9 C 2.858123 2.419386 1.384116 0.000000 10 H 3.484735 3.784974 3.377206 2.183248 0.000000 11 H 2.193617 1.099475 2.166866 3.398410 4.883687 12 H 3.412993 2.184231 1.088733 2.159545 4.300435 13 H 3.932099 3.418121 2.161998 1.086005 2.523911 14 C 2.499083 3.765282 4.200755 3.685581 2.704235 15 H 3.497352 4.630309 4.854016 4.064585 2.528910 16 H 2.787848 4.228372 4.902823 4.597578 3.784091 17 C 1.338103 2.479693 3.601256 4.134301 4.675970 18 H 2.134942 3.485009 4.506738 4.824034 4.988708 19 H 2.132558 2.749579 3.964914 4.777637 5.608003 11 12 13 14 15 11 H 0.000000 12 H 2.479141 0.000000 13 H 4.312414 2.519164 0.000000 14 C 4.655061 5.272143 4.516829 0.000000 15 H 5.594989 5.915781 4.709231 1.081138 0.000000 16 H 4.945574 5.949060 5.488708 1.082536 1.806046 17 C 2.665744 4.399305 5.185278 2.996958 4.076429 18 H 3.745246 5.359929 5.845108 2.782382 3.810243 19 H 2.478741 4.561058 5.811013 4.074093 5.154445 16 17 18 19 16 H 0.000000 17 C 2.777528 0.000000 18 H 2.204222 1.079854 0.000000 19 H 3.801616 1.080247 1.800954 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 16 0 -1.596570 -0.221691 -0.405873 2 8 0 -0.864488 0.815983 -1.219243 3 8 0 -1.633984 -1.631016 -0.723280 4 6 0 0.888167 1.444215 -0.509353 5 6 0 1.421310 0.067475 -0.377797 6 6 0 0.777620 -0.748718 0.685224 7 6 0 -0.456128 -0.131344 1.263077 8 6 0 -0.359276 1.269506 1.527006 9 6 0 0.313036 2.070649 0.620395 10 1 0 1.174180 2.025963 -1.385348 11 1 0 -0.970374 -0.752391 2.010538 12 1 0 -0.903815 1.700289 2.365601 13 1 0 0.297563 3.153954 0.695350 14 6 0 2.396813 -0.377498 -1.181812 15 1 0 2.846985 0.219398 -1.962785 16 1 0 2.806866 -1.377460 -1.120029 17 6 0 1.247953 -1.926405 1.112259 18 1 0 2.137986 -2.393804 0.717970 19 1 0 0.766532 -2.515902 1.878850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3085462 1.1290571 0.9523454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.017079474613 -0.418935641375 -0.766988578517 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 O2 Shell 2 SP 6 bf 10 - 13 -1.633646383612 1.541985018591 -2.304035123222 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 O3 Shell 3 SP 6 bf 14 - 17 -3.087781682140 -3.082173973932 -1.366800881178 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 C4 Shell 4 SP 6 bf 18 - 21 1.678392616491 2.729170024615 -0.962537438748 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 22 - 25 2.685886838333 0.127509185576 -0.713932627610 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 26 - 29 1.469488232020 -1.414871032128 1.294885935896 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 30 - 33 -0.861956545701 -0.248204910123 2.386869850963 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 34 - 37 -0.678932784887 2.399018073410 2.885623379489 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 C9 Shell 9 SP 6 bf 38 - 41 0.591551693318 3.912959841040 1.172376880427 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 H10 Shell 10 S 6 bf 42 - 42 2.218878074405 3.828514807696 -2.617928082525 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 43 - 43 -1.833741704967 -1.421812457779 3.799366435975 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 44 - 44 -1.707962943026 3.213081123359 4.470338265896 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 45 - 45 0.562312393397 5.960109588613 1.314021302718 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 C14 Shell 14 SP 6 bf 46 - 49 4.529320948692 -0.713368498493 -2.233300784342 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 H15 Shell 15 S 6 bf 50 - 50 5.380021938479 0.414602076864 -3.709125871520 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 51 - 51 5.304208274020 -2.603022270209 -2.116547834674 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 C17 Shell 17 SP 6 bf 52 - 55 2.358288487704 -3.640378189453 2.101865135053 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 H18 Shell 18 S 6 bf 56 - 56 4.040207735650 -4.523633097021 1.356766907844 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 H19 Shell 19 S 6 bf 57 - 57 1.448535436037 -4.754364833461 3.550512180988 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7951067434 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=1902523. 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) = 0.133914307484E-01 A.U. after 21 cycles NFock= 20 Conv=0.55D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.38D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.72D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.84D-05 Max=6.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.14D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.42D-07 Max=6.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.83D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.42D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.69D-09 Max=5.11D-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 -- -1.15917 -1.10079 -1.04247 -1.01778 -0.99454 Alpha occ. eigenvalues -- -0.90246 -0.86060 -0.77893 -0.74812 -0.71805 Alpha occ. eigenvalues -- -0.64026 -0.61236 -0.60836 -0.58582 -0.54419 Alpha occ. eigenvalues -- -0.53796 -0.52946 -0.51754 -0.50247 -0.49690 Alpha occ. eigenvalues -- -0.46359 -0.45863 -0.44204 -0.42999 -0.41745 Alpha occ. eigenvalues -- -0.40392 -0.37272 -0.35559 -0.30297 Alpha virt. eigenvalues -- -0.04341 -0.00482 0.02487 0.03705 0.04529 Alpha virt. eigenvalues -- 0.07881 0.09707 0.12490 0.13160 0.14291 Alpha virt. eigenvalues -- 0.15460 0.15564 0.17750 0.18876 0.19971 Alpha virt. eigenvalues -- 0.20179 0.20492 0.20885 0.21101 0.21512 Alpha virt. eigenvalues -- 0.21695 0.22439 0.23533 0.26851 0.27713 Alpha virt. eigenvalues -- 0.28668 0.28972 0.32044 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15917 -1.10079 -1.04247 -1.01778 -0.99454 1 1 S 1S 0.56960 0.25736 0.10681 -0.03071 0.00173 2 1PX 0.14989 -0.03533 0.12249 -0.05207 0.03729 3 1PY -0.09467 -0.20490 0.34940 -0.12754 0.06221 4 1PZ -0.08437 -0.10318 -0.11016 0.09648 0.06690 5 1D 0 -0.02651 -0.02370 0.01306 -0.00255 0.01314 6 1D+1 -0.00943 -0.00743 -0.02786 0.01772 0.00585 7 1D-1 -0.00459 0.01050 -0.05268 0.02749 -0.01028 8 1D+2 -0.05323 -0.05053 0.01911 -0.00711 0.01555 9 1D-2 0.03096 0.00654 0.03418 -0.01345 -0.00239 10 2 O 1S 0.32858 0.00333 0.62505 -0.30345 -0.00721 11 1PX -0.05298 -0.06556 -0.09740 0.04451 -0.04639 12 1PY -0.14934 -0.06261 -0.11957 0.07313 -0.01793 13 1PZ 0.12080 -0.02217 0.12034 -0.02847 0.00299 14 3 O 1S 0.39120 0.41885 -0.38795 0.14991 -0.15246 15 1PX 0.03394 0.00118 0.00942 -0.00811 0.00994 16 1PY 0.23154 0.18415 -0.09243 0.03225 -0.04105 17 1PZ 0.04628 0.03128 -0.04989 0.02642 0.00677 18 4 C 1S 0.15340 -0.32346 -0.04502 0.04064 -0.37825 19 1PX -0.02859 0.01710 -0.06649 -0.07971 -0.03664 20 1PY -0.04543 0.04794 0.04139 0.11512 0.00634 21 1PZ 0.04789 -0.08611 0.00097 0.10541 -0.00824 22 5 C 1S 0.16717 -0.31806 -0.23139 -0.33320 -0.22933 23 1PX -0.05575 0.03660 -0.04207 -0.09826 -0.07147 24 1PY 0.00885 -0.03738 0.05283 0.10364 -0.14775 25 1PZ 0.03181 -0.03287 -0.00275 0.06709 0.14312 26 6 C 1S 0.20566 -0.26190 -0.23323 -0.19223 0.37203 27 1PX -0.05192 -0.00902 -0.04695 -0.11887 -0.05148 28 1PY 0.04843 -0.06887 0.03531 0.07664 -0.13122 29 1PZ -0.01776 0.01885 0.01318 0.07189 0.13112 30 7 C 1S 0.25240 -0.22365 -0.04958 0.18090 0.31982 31 1PX 0.01458 -0.08836 -0.05042 -0.02786 0.06337 32 1PY 0.02403 -0.08279 0.06304 0.13342 -0.06284 33 1PZ -0.08277 0.00791 -0.00296 0.04116 0.01300 34 8 C 1S 0.18204 -0.29856 0.04132 0.38825 0.07818 35 1PX 0.01611 -0.05604 -0.01355 0.02871 -0.03880 36 1PY -0.04954 0.02258 0.01842 0.01777 -0.12398 37 1PZ -0.06581 0.08702 -0.01726 -0.06008 0.04500 38 9 C 1S 0.14994 -0.31481 0.03488 0.33102 -0.20815 39 1PX -0.01317 0.00366 -0.02970 -0.05638 -0.06160 40 1PY -0.07523 0.11399 -0.00152 -0.06226 0.00970 41 1PZ -0.00683 0.01653 0.00497 0.06316 0.10216 42 10 H 1S 0.04045 -0.10385 -0.01918 -0.00581 -0.17321 43 11 H 1S 0.08217 -0.05986 -0.03354 0.06455 0.15424 44 12 H 1S 0.04990 -0.08981 0.01801 0.15135 0.03840 45 13 H 1S 0.03697 -0.09316 0.01513 0.12305 -0.08658 46 14 C 1S 0.05384 -0.15059 -0.19291 -0.36000 -0.24069 47 1PX -0.03219 0.06131 0.05066 0.08195 0.05158 48 1PY 0.01094 -0.03222 -0.01325 -0.02056 -0.07779 49 1PZ 0.02355 -0.05207 -0.05246 -0.07400 -0.01651 50 15 H 1S 0.01603 -0.05187 -0.06563 -0.13013 -0.11690 51 16 H 1S 0.01794 -0.05017 -0.07882 -0.14747 -0.06187 52 17 C 1S 0.07138 -0.11148 -0.18668 -0.20620 0.37969 53 1PX -0.02474 0.01611 0.01716 -0.00536 -0.07114 54 1PY 0.04418 -0.06419 -0.06629 -0.05803 0.10473 55 1PZ -0.01620 0.02288 0.03243 0.05053 -0.01306 56 18 H 1S 0.02071 -0.04064 -0.07561 -0.10012 0.12580 57 19 H 1S 0.02486 -0.03398 -0.06353 -0.06177 0.16015 6 7 8 9 10 O O O O O Eigenvalues -- -0.90246 -0.86060 -0.77893 -0.74812 -0.71805 1 1 S 1S 0.06075 -0.03211 -0.08981 0.43323 0.25177 2 1PX 0.01310 -0.05459 -0.00298 0.02083 -0.03336 3 1PY 0.02832 0.00711 -0.00735 0.06249 0.03995 4 1PZ 0.07462 -0.10680 -0.09896 0.08891 -0.00158 5 1D 0 0.01152 -0.00714 -0.00865 0.00815 0.00186 6 1D+1 0.00710 -0.01296 -0.00817 0.00565 -0.00601 7 1D-1 -0.00054 -0.00466 -0.00095 -0.01079 0.00206 8 1D+2 0.00668 -0.01874 -0.00407 0.01408 0.00098 9 1D-2 -0.00098 0.00715 0.00295 -0.00277 0.00561 10 2 O 1S -0.08689 0.10338 0.02430 -0.42367 -0.23820 11 1PX -0.04801 -0.07495 -0.03175 -0.15123 -0.06510 12 1PY -0.02936 -0.00875 -0.03354 -0.15641 -0.11514 13 1PZ 0.00270 -0.02628 -0.02230 0.14921 0.07857 14 3 O 1S -0.07871 0.09425 0.08098 -0.43058 -0.21215 15 1PX 0.00079 -0.01870 -0.00190 0.02152 -0.01272 16 1PY -0.00216 0.00644 -0.01861 0.17254 0.12191 17 1PZ 0.01376 -0.02726 -0.03934 0.06416 0.01369 18 4 C 1S -0.32821 -0.22032 -0.24898 -0.08967 0.10860 19 1PX 0.05379 -0.05763 -0.02655 -0.03125 0.13865 20 1PY -0.11894 0.11704 -0.17519 0.11038 -0.18612 21 1PZ -0.06193 0.06064 0.12892 0.14235 -0.08683 22 5 C 1S 0.10338 -0.12848 0.26248 -0.05630 0.18362 23 1PX 0.14979 0.17833 -0.12298 0.02377 -0.02583 24 1PY -0.10163 -0.15171 -0.16451 -0.10987 0.16436 25 1PZ -0.12284 -0.07695 0.22111 0.03760 -0.04950 26 6 C 1S -0.14878 -0.10089 0.23098 0.04636 -0.20049 27 1PX -0.08101 0.16372 0.14644 -0.04027 0.15738 28 1PY 0.15188 -0.21079 0.17427 0.00527 -0.05420 29 1PZ -0.04026 0.03024 -0.21344 -0.05133 -0.08224 30 7 C 1S 0.27900 -0.26616 -0.24983 -0.03863 -0.15408 31 1PX -0.07839 -0.03610 0.15576 -0.04432 -0.15587 32 1PY 0.13430 0.09912 0.07602 -0.11544 0.19451 33 1PZ 0.06093 0.06268 -0.11285 -0.18864 0.02406 34 8 C 1S 0.28339 0.27940 0.07735 -0.18947 0.19082 35 1PX -0.08846 0.02833 0.08568 0.06027 -0.11372 36 1PY -0.13564 0.24788 0.15646 0.09476 0.01252 37 1PZ 0.07473 -0.00080 -0.03832 -0.14258 0.10396 38 9 C 1S -0.23567 0.30530 0.03972 0.20933 -0.19621 39 1PX -0.11046 -0.11762 -0.08219 0.02605 -0.04265 40 1PY -0.03877 0.06607 -0.04229 0.09861 -0.11854 41 1PZ 0.18265 0.18242 0.18379 -0.03441 0.07727 42 10 H 1S -0.14717 -0.09712 -0.23695 -0.08335 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1.71749 18 4 C 1S 1.13692 19 1PX 0.77697 20 1PY 0.95354 21 1PZ 0.96829 22 5 C 1S 1.09899 23 1PX 0.98504 24 1PY 0.97185 25 1PZ 0.98944 26 6 C 1S 1.08292 27 1PX 0.92885 28 1PY 0.95106 29 1PZ 0.94752 30 7 C 1S 1.12920 31 1PX 1.08884 32 1PY 1.03316 33 1PZ 1.14966 34 8 C 1S 1.11187 35 1PX 0.94052 36 1PY 0.96604 37 1PZ 0.97671 38 9 C 1S 1.10697 39 1PX 1.10389 40 1PY 1.08696 41 1PZ 1.02159 42 10 H 1S 0.85468 43 11 H 1S 0.82321 44 12 H 1S 0.86046 45 13 H 1S 0.82865 46 14 C 1S 1.12526 47 1PX 1.01196 48 1PY 1.12415 49 1PZ 1.02965 50 15 H 1S 0.84363 51 16 H 1S 0.83640 52 17 C 1S 1.12062 53 1PX 1.11043 54 1PY 1.03456 55 1PZ 1.09435 56 18 H 1S 0.83944 57 19 H 1S 0.83703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.774939 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.664001 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.679758 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.835717 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.045317 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.910354 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.400854 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.995147 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.319406 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854685 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.823212 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860464 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.828649 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.291018 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843634 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836404 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.359966 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839444 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837030 Mulliken charges: 1 1 S 1.225061 2 O -0.664001 3 O -0.679758 4 C 0.164283 5 C -0.045317 6 C 0.089646 7 C -0.400854 8 C 0.004853 9 C -0.319406 10 H 0.145315 11 H 0.176788 12 H 0.139536 13 H 0.171351 14 C -0.291018 15 H 0.156366 16 H 0.163596 17 C -0.359966 18 H 0.160556 19 H 0.162970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.225061 2 O -0.664001 3 O -0.679758 4 C 0.309598 5 C -0.045317 6 C 0.089646 7 C -0.224066 8 C 0.144389 9 C -0.148055 14 C 0.028944 17 C -0.036440 APT charges: 1 1 S 1.225061 2 O -0.664001 3 O -0.679758 4 C 0.164283 5 C -0.045317 6 C 0.089646 7 C -0.400854 8 C 0.004853 9 C -0.319406 10 H 0.145315 11 H 0.176788 12 H 0.139536 13 H 0.171351 14 C -0.291018 15 H 0.156366 16 H 0.163596 17 C -0.359966 18 H 0.160556 19 H 0.162970 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.225061 2 O -0.664001 3 O -0.679758 4 C 0.309598 5 C -0.045317 6 C 0.089646 7 C -0.224066 8 C 0.144389 9 C -0.148055 14 C 0.028944 17 C -0.036440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5178 Y= 1.8092 Z= 2.6010 Tot= 3.5131 N-N= 3.507951067434D+02 E-N=-6.299857465210D+02 KE=-3.448742325179D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159172 -0.978999 2 O -1.100791 -1.025123 3 O -1.042473 -0.896193 4 O -1.017778 -0.991470 5 O -0.994543 -0.997774 6 O -0.902458 -0.906385 7 O -0.860603 -0.861358 8 O -0.778929 -0.779582 9 O -0.748115 -0.665000 10 O -0.718047 -0.701848 11 O -0.640263 -0.630765 12 O -0.612361 -0.580114 13 O -0.608356 -0.613505 14 O -0.585821 -0.500851 15 O -0.544186 -0.507142 16 O -0.537962 -0.421643 17 O -0.529460 -0.500277 18 O -0.517536 -0.520316 19 O -0.502467 -0.422012 20 O -0.496898 -0.463100 21 O -0.463586 -0.420702 22 O -0.458632 -0.426653 23 O -0.442038 -0.422173 24 O -0.429991 -0.391088 25 O -0.417451 -0.314779 26 O -0.403923 -0.329723 27 O -0.372724 -0.343768 28 O -0.355591 -0.330641 29 O -0.302974 -0.300726 30 V -0.043407 -0.277867 31 V -0.004818 -0.240572 32 V 0.024872 -0.255983 33 V 0.037050 -0.136576 34 V 0.045291 -0.206616 35 V 0.078811 -0.208414 36 V 0.097067 -0.072409 37 V 0.124903 -0.219833 38 V 0.131605 -0.220853 39 V 0.142907 -0.240424 40 V 0.154596 -0.202046 41 V 0.155636 -0.200306 42 V 0.177495 -0.251161 43 V 0.188764 -0.219635 44 V 0.199709 -0.248981 45 V 0.201794 -0.205176 46 V 0.204924 -0.202845 47 V 0.208851 -0.228104 48 V 0.211007 -0.231916 49 V 0.215116 -0.242670 50 V 0.216953 -0.256696 51 V 0.224388 -0.230668 52 V 0.235332 -0.256772 53 V 0.268507 -0.082806 54 V 0.277132 -0.123876 55 V 0.286680 -0.112325 56 V 0.289715 -0.109449 57 V 0.320437 -0.042036 Total kinetic energy from orbitals=-3.448742325179D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.321 18.009 115.847 -15.098 -5.626 77.119 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 16 0.006075540 0.000667321 -0.008793970 2 8 -0.022887345 -0.008231358 0.009200825 3 8 -0.000002165 -0.000114362 0.000016138 4 6 0.022845667 0.008183293 -0.009258027 5 6 -0.000002569 0.000008018 -0.000007775 6 6 0.000000603 0.000022079 -0.000007117 7 6 -0.006022364 -0.000500504 0.008832646 8 6 0.000000928 0.000005786 0.000005755 9 6 0.000015308 -0.000020716 -0.000008447 10 1 -0.000017383 -0.000012923 0.000013530 11 1 -0.000007381 -0.000008252 0.000010188 12 1 0.000003747 0.000012898 0.000002689 13 1 -0.000017009 0.000003613 -0.000003099 14 6 0.000012674 -0.000001688 0.000005903 15 1 -0.000000399 -0.000000695 0.000000944 16 1 -0.000001314 -0.000000622 0.000000787 17 6 0.000007575 -0.000006006 -0.000021444 18 1 -0.000001997 -0.000001847 0.000002527 19 1 -0.000002114 -0.000004035 0.000007945 ------------------------------------------------------------------- Cartesian Forces: Max 0.022887345 RMS 0.005265056 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022109189 RMS 0.002491400 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 --- -0.05532 0.00232 0.00716 0.01031 0.01142 Eigenvalues --- 0.01518 0.01758 0.01860 0.01939 0.02082 Eigenvalues --- 0.02362 0.02595 0.03016 0.04153 0.04410 Eigenvalues --- 0.04595 0.05150 0.06665 0.06907 0.07600 Eigenvalues --- 0.07955 0.08510 0.08595 0.09485 0.10228 Eigenvalues --- 0.10428 0.10699 0.10779 0.11419 0.13143 Eigenvalues --- 0.14476 0.15037 0.16387 0.25619 0.26204 Eigenvalues --- 0.26497 0.26774 0.26924 0.27563 0.27874 Eigenvalues --- 0.27981 0.28758 0.33902 0.34600 0.37241 Eigenvalues --- 0.43960 0.44199 0.48597 0.57154 0.75927 Eigenvalues --- 0.76968 Eigenvectors required to have negative eigenvalues: R4 R3 R1 D20 R6 1 -0.79573 -0.28951 0.20675 -0.14199 0.14187 D21 D14 R12 R14 D45 1 -0.14064 0.13024 0.11596 -0.10963 0.10642 RFO step: Lambda0=5.109610732D-03 Lambda=-7.09646687D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.03377317 RMS(Int)= 0.00437470 Iteration 2 RMS(Cart)= 0.00589760 RMS(Int)= 0.00081848 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00081846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84984 0.00129 0.00000 -0.06076 -0.06123 2.78861 R2 2.73086 -0.00012 0.00000 -0.01996 -0.01996 2.71091 R3 3.82368 0.00725 0.00000 0.24320 0.24283 4.06651 R4 3.76545 -0.02211 0.00000 0.04025 0.04028 3.80573 R5 2.80098 0.00016 0.00000 0.00110 0.00075 2.80173 R6 2.67216 0.00006 0.00000 -0.03956 -0.03969 2.63247 R7 2.05937 0.00000 0.00000 0.00161 0.00161 2.06098 R8 2.80961 -0.00016 0.00000 0.00058 0.00071 2.81032 R9 2.53255 -0.00001 0.00000 0.00081 0.00081 2.53335 R10 2.82651 -0.00059 0.00000 -0.01676 -0.01633 2.81019 R11 2.52865 -0.00002 0.00000 0.00286 0.00286 2.53151 R12 2.70001 -0.00063 0.00000 -0.05350 -0.05299 2.64702 R13 2.07771 0.00000 0.00000 -0.01088 -0.01088 2.06682 R14 2.61560 -0.00056 0.00000 0.03483 0.03524 2.65084 R15 2.05741 0.00000 0.00000 0.00245 0.00245 2.05986 R16 2.05225 0.00000 0.00000 -0.00008 -0.00008 2.05217 R17 2.04305 0.00000 0.00000 -0.00048 -0.00048 2.04258 R18 2.04570 0.00000 0.00000 -0.00103 -0.00103 2.04466 R19 2.04063 0.00000 0.00000 -0.00026 -0.00026 2.04036 R20 2.04137 0.00000 0.00000 -0.00031 -0.00031 2.04106 A1 2.17141 0.00046 0.00000 0.05716 0.05746 2.22886 A2 1.71180 -0.00404 0.00000 -0.01090 -0.01181 1.69998 A3 1.81244 0.00146 0.00000 -0.00271 -0.00261 1.80983 A4 2.03955 0.00537 0.00000 0.01894 0.01882 2.05837 A5 1.62598 0.00089 0.00000 -0.02985 -0.02941 1.59657 A6 1.63740 0.00138 0.00000 -0.00631 -0.00558 1.63182 A7 1.68381 -0.00154 0.00000 -0.00312 -0.00377 1.68004 A8 2.07930 -0.00016 0.00000 0.01843 0.01664 2.09594 A9 2.06324 0.00007 0.00000 -0.01171 -0.01140 2.05184 A10 2.10886 -0.00011 0.00000 0.00384 0.00433 2.11319 A11 2.00164 0.00017 0.00000 0.00748 0.00658 2.00822 A12 2.11411 -0.00010 0.00000 -0.00365 -0.00321 2.11089 A13 2.16737 -0.00007 0.00000 -0.00373 -0.00330 2.16407 A14 1.98968 -0.00074 0.00000 0.01074 0.01076 2.00044 A15 2.16416 0.00038 0.00000 -0.00453 -0.00459 2.15957 A16 2.12929 0.00036 0.00000 -0.00634 -0.00638 2.12291 A17 1.69896 -0.00169 0.00000 -0.06832 -0.06726 1.63170 A18 1.80734 -0.00185 0.00000 -0.05032 -0.04904 1.75831 A19 1.84617 0.00233 0.00000 -0.02795 -0.02734 1.81883 A20 2.00440 0.00132 0.00000 0.04263 0.03859 2.04299 A21 1.99906 -0.00010 0.00000 0.02341 0.01915 2.01821 A22 2.04872 -0.00039 0.00000 0.03497 0.03150 2.08023 A23 2.07080 -0.00059 0.00000 0.01003 0.01009 2.08088 A24 2.09015 0.00040 0.00000 0.01061 0.01043 2.10057 A25 2.11583 0.00015 0.00000 -0.02277 -0.02282 2.09301 A26 2.05382 0.00009 0.00000 0.00747 0.00692 2.06074 A27 2.09768 -0.00018 0.00000 0.00937 0.00962 2.10731 A28 2.12380 0.00007 0.00000 -0.01868 -0.01845 2.10535 A29 2.15693 0.00000 0.00000 -0.00100 -0.00100 2.15593 A30 2.15098 0.00000 0.00000 0.00157 0.00157 2.15256 A31 1.97522 0.00000 0.00000 -0.00055 -0.00055 1.97467 A32 2.15811 0.00000 0.00000 -0.00003 -0.00003 2.15808 A33 2.15329 0.00000 0.00000 -0.00047 -0.00048 2.15282 A34 1.97168 0.00000 0.00000 0.00055 0.00055 1.97223 D1 -1.78045 0.00112 0.00000 -0.02347 -0.02348 -1.80393 D2 0.19120 -0.00004 0.00000 -0.01033 -0.01043 0.18077 D3 -1.21426 0.00056 0.00000 -0.00270 -0.00341 -1.21767 D4 0.84223 0.00088 0.00000 0.00566 0.00630 0.84853 D5 3.00710 0.00063 0.00000 0.00690 0.00673 3.01383 D6 1.02895 -0.00012 0.00000 0.05431 0.05359 1.08254 D7 3.08544 0.00020 0.00000 0.06267 0.06330 -3.13445 D8 -1.03287 -0.00005 0.00000 0.06391 0.06373 -0.96914 D9 0.92332 -0.00014 0.00000 0.01444 0.01382 0.93713 D10 -1.16230 -0.00022 0.00000 -0.00026 0.00040 -1.16190 D11 2.99798 -0.00012 0.00000 -0.00260 -0.00250 2.99548 D12 -1.20772 -0.00154 0.00000 -0.02576 -0.02611 -1.23383 D13 1.92110 -0.00164 0.00000 -0.01731 -0.01739 1.90370 D14 0.47038 0.00054 0.00000 -0.04780 -0.04787 0.42251 D15 -2.68398 0.00044 0.00000 -0.03935 -0.03916 -2.72314 D16 -2.93700 -0.00028 0.00000 -0.00405 -0.00453 -2.94154 D17 0.19182 -0.00038 0.00000 0.00440 0.00418 0.19600 D18 1.09175 0.00129 0.00000 0.02996 0.03032 1.12208 D19 -1.91753 0.00141 0.00000 0.04681 0.04697 -1.87056 D20 -0.57968 -0.00051 0.00000 0.06563 0.06567 -0.51401 D21 2.69422 -0.00039 0.00000 0.08249 0.08232 2.77654 D22 2.83484 0.00031 0.00000 0.02306 0.02314 2.85798 D23 -0.17445 0.00043 0.00000 0.03991 0.03979 -0.13466 D24 0.18653 -0.00085 0.00000 -0.03515 -0.03486 0.15168 D25 -2.94453 -0.00100 0.00000 -0.02144 -0.02105 -2.96558 D26 -2.94184 -0.00074 0.00000 -0.04390 -0.04387 -2.98571 D27 0.21028 -0.00089 0.00000 -0.03018 -0.03007 0.18021 D28 -0.00422 0.00006 0.00000 -0.00495 -0.00506 -0.00928 D29 -3.13461 0.00005 0.00000 -0.00747 -0.00759 3.14099 D30 3.12334 -0.00005 0.00000 0.00441 0.00453 3.12787 D31 -0.00705 -0.00006 0.00000 0.00189 0.00200 -0.00504 D32 1.14627 -0.00230 0.00000 0.01498 0.01485 1.16112 D33 -0.75031 0.00032 0.00000 0.09625 0.09739 -0.65292 D34 3.08555 -0.00058 0.00000 -0.04645 -0.04677 3.03878 D35 -2.00562 -0.00215 0.00000 0.00158 0.00138 -2.00424 D36 2.38099 0.00047 0.00000 0.08285 0.08392 2.46491 D37 -0.06634 -0.00043 0.00000 -0.05985 -0.06024 -0.12658 D38 -0.00566 0.00008 0.00000 -0.00114 -0.00112 -0.00678 D39 -3.13066 0.00007 0.00000 -0.00511 -0.00509 -3.13576 D40 -3.13592 -0.00007 0.00000 0.01354 0.01352 -3.12239 D41 0.02227 -0.00009 0.00000 0.00956 0.00955 0.03182 D42 -1.14421 0.00228 0.00000 0.00725 0.00723 -1.13697 D43 1.87746 0.00194 0.00000 -0.01426 -0.01445 1.86301 D44 0.68598 -0.00020 0.00000 -0.08367 -0.08491 0.60108 D45 -2.57554 -0.00054 0.00000 -0.10518 -0.10659 -2.68213 D46 3.11275 0.00087 0.00000 0.05865 0.05963 -3.11080 D47 -0.14877 0.00053 0.00000 0.03714 0.03794 -0.11083 D48 -0.01926 0.00071 0.00000 0.00762 0.00718 -0.01208 D49 2.98792 0.00056 0.00000 -0.00721 -0.00719 2.98073 D50 -3.03909 0.00104 0.00000 0.02703 0.02640 -3.01269 D51 -0.03190 0.00089 0.00000 0.01221 0.01203 -0.01987 Item Value Threshold Converged? Maximum Force 0.022109 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.142748 0.001800 NO RMS Displacement 0.034285 0.001200 NO Predicted change in Energy=-1.244585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748043 1.694579 -0.050790 2 8 0 0.007774 0.679380 -0.824727 3 8 0 0.842794 3.101560 -0.314144 4 6 0 -1.742255 0.016627 -0.080428 5 6 0 -2.258612 1.401045 0.041619 6 6 0 -1.621489 2.219358 1.107488 7 6 0 -0.433853 1.590729 1.744489 8 6 0 -0.478439 0.205567 1.948000 9 6 0 -1.140499 -0.603191 1.012407 10 1 0 -2.036631 -0.555990 -0.960719 11 1 0 0.107308 2.217649 2.458863 12 1 0 0.104122 -0.252802 2.747181 13 1 0 -1.064213 -1.685227 1.064269 14 6 0 -3.226513 1.849854 -0.770124 15 1 0 -3.675899 1.252218 -1.550635 16 1 0 -3.631922 2.851496 -0.714817 17 6 0 -2.078589 3.415784 1.500164 18 1 0 -2.947033 3.894167 1.072685 19 1 0 -1.607774 4.007280 2.271557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.475671 0.000000 3 O 1.434549 2.612453 0.000000 4 C 3.002996 2.013908 4.031615 0.000000 5 C 3.022362 2.531375 3.554861 1.482610 0.000000 6 C 2.689179 2.959643 2.978592 2.505544 1.487157 7 C 2.151903 2.761605 2.854892 2.742269 2.503096 8 C 2.777872 2.854631 3.905090 2.397384 2.869228 9 C 3.158595 2.517654 4.406628 1.393044 2.491900 10 H 3.694245 2.392536 4.699662 1.090623 2.209965 11 H 2.642442 3.627415 3.001967 3.835803 3.479581 12 H 3.469231 3.692800 4.600988 3.387783 3.954464 13 H 3.993835 3.210737 5.333857 2.160181 3.463737 14 C 4.042109 3.440000 4.281816 2.457524 1.340593 15 H 4.692172 3.797964 5.036622 2.725284 2.136849 16 H 4.578590 4.239994 4.499573 3.465512 2.135881 17 C 3.654840 4.152822 3.453249 3.763730 2.493779 18 H 4.444544 4.760872 4.112701 4.220957 2.784363 19 H 4.036305 4.824095 3.675794 4.634138 3.491228 6 7 8 9 10 6 C 0.000000 7 C 1.487086 0.000000 8 C 2.463408 1.400742 0.000000 9 C 2.864816 2.418383 1.402764 0.000000 10 H 3.486026 3.807290 3.386529 2.167604 0.000000 11 H 2.194301 1.093715 2.156978 3.406816 4.897253 12 H 3.431894 2.166429 1.090032 2.163630 4.292233 13 H 3.944389 3.404694 2.167767 1.085962 2.514229 14 C 2.497611 3.766879 4.200451 3.680530 2.690768 15 H 3.495937 4.635007 4.853831 4.054624 2.510940 16 H 2.786079 4.226745 4.902652 4.596232 3.770462 17 C 1.339616 2.468943 3.614766 4.155728 4.672547 18 H 2.136180 3.474654 4.523925 4.847001 4.976691 19 H 2.133521 2.737812 3.979085 4.802109 5.608472 11 12 13 14 15 11 H 0.000000 12 H 2.487220 0.000000 13 H 4.306947 2.499808 0.000000 14 C 4.655749 5.280694 4.531814 0.000000 15 H 5.596497 5.918181 4.720933 1.080885 0.000000 16 H 4.945286 5.964908 5.508188 1.081990 1.805052 17 C 2.670727 4.447224 5.219126 2.987319 4.066914 18 H 3.749827 5.413948 5.888524 2.766454 3.793803 19 H 2.485835 4.615746 5.844454 4.065296 5.145547 16 17 18 19 16 H 0.000000 17 C 2.763586 0.000000 18 H 2.179771 1.079714 0.000000 19 H 3.788330 1.080084 1.801028 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 16 0 -1.601244 -0.189258 -0.418303 2 8 0 -0.854907 0.801438 -1.217744 3 8 0 -1.733268 -1.596159 -0.665549 4 6 0 0.925053 1.431251 -0.517098 5 6 0 1.412549 0.036667 -0.392135 6 6 0 0.779956 -0.756776 0.695022 7 6 0 -0.379390 -0.095270 1.350575 8 6 0 -0.299272 1.290391 1.539268 9 6 0 0.360802 2.074952 0.581921 10 1 0 1.213472 1.988634 -1.409060 11 1 0 -0.919230 -0.702901 2.082402 12 1 0 -0.854222 1.769466 2.345919 13 1 0 0.310048 3.158888 0.624577 14 6 0 2.352602 -0.441736 -1.219552 15 1 0 2.798644 0.138079 -2.015274 16 1 0 2.736414 -1.451770 -1.162797 17 6 0 1.218218 -1.959507 1.089910 18 1 0 2.066368 -2.461561 0.649042 19 1 0 0.750703 -2.532784 1.876908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970306 1.1196316 0.9497527 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2887035549 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.004675 -0.008613 0.012265 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.117908061123E-01 A.U. after 16 cycles NFock= 15 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 16 0.005322331 0.001639252 -0.005596566 2 8 -0.008415110 -0.004303917 0.001464410 3 8 0.000468649 0.000339139 0.000040313 4 6 0.007493656 0.002909911 -0.004224914 5 6 -0.000271707 0.000262336 -0.000057167 6 6 -0.000438274 0.000560560 -0.000920850 7 6 -0.005779897 -0.000178982 0.008373290 8 6 0.001456950 -0.000662276 0.000627738 9 6 -0.000607567 -0.001135321 0.000154679 10 1 -0.000343220 -0.000064073 0.000174640 11 1 0.000674161 0.000614808 0.000012252 12 1 0.000060305 0.000003343 -0.000054757 13 1 0.000219255 -0.000024139 -0.000037672 14 6 0.000023094 0.000027069 0.000177179 15 1 0.000008564 -0.000002745 0.000027653 16 1 0.000009821 -0.000024211 -0.000025602 17 6 0.000163369 0.000021746 -0.000153202 18 1 -0.000052149 -0.000007991 0.000001765 19 1 0.000007770 0.000025491 0.000016812 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415110 RMS 0.002468918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006780749 RMS 0.001100035 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 --- -0.05515 0.00231 0.00724 0.01036 0.01142 Eigenvalues --- 0.01513 0.01752 0.01786 0.01918 0.01966 Eigenvalues --- 0.02323 0.02585 0.03025 0.03995 0.04397 Eigenvalues --- 0.04569 0.05129 0.06638 0.06852 0.07568 Eigenvalues --- 0.07953 0.08510 0.08594 0.09462 0.10198 Eigenvalues --- 0.10420 0.10697 0.10779 0.11230 0.13131 Eigenvalues --- 0.14467 0.15022 0.16382 0.25617 0.26203 Eigenvalues --- 0.26496 0.26774 0.26924 0.27561 0.27874 Eigenvalues --- 0.27975 0.28683 0.33878 0.34573 0.37238 Eigenvalues --- 0.43933 0.44188 0.48586 0.57045 0.75927 Eigenvalues --- 0.76965 Eigenvectors required to have negative eigenvalues: R4 R3 R1 D20 R6 1 0.79053 0.31886 -0.20074 0.14059 -0.13989 D21 D14 R12 R14 D45 1 0.13702 -0.13032 -0.11486 0.11247 -0.10678 RFO step: Lambda0=3.253729878D-04 Lambda=-3.10911990D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03805330 RMS(Int)= 0.00257813 Iteration 2 RMS(Cart)= 0.00362480 RMS(Int)= 0.00069868 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00069867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78861 0.00268 0.00000 -0.01332 -0.01362 2.77499 R2 2.71091 0.00036 0.00000 -0.01373 -0.01373 2.69718 R3 4.06651 0.00678 0.00000 0.22319 0.22283 4.28934 R4 3.80573 -0.00666 0.00000 -0.07048 -0.07034 3.73539 R5 2.80173 0.00069 0.00000 0.00566 0.00535 2.80708 R6 2.63247 0.00120 0.00000 -0.01062 -0.01055 2.62192 R7 2.06098 -0.00001 0.00000 0.00131 0.00131 2.06229 R8 2.81032 0.00032 0.00000 -0.00077 -0.00094 2.80938 R9 2.53335 -0.00014 0.00000 -0.00045 -0.00045 2.53290 R10 2.81019 0.00077 0.00000 -0.01234 -0.01218 2.79800 R11 2.53151 -0.00005 0.00000 0.00254 0.00254 2.53405 R12 2.64702 0.00096 0.00000 -0.02949 -0.02905 2.61797 R13 2.06682 0.00069 0.00000 -0.00705 -0.00705 2.05977 R14 2.65084 0.00109 0.00000 0.01997 0.02050 2.67134 R15 2.05986 -0.00001 0.00000 0.00096 0.00096 2.06082 R16 2.05217 0.00004 0.00000 -0.00141 -0.00141 2.05076 R17 2.04258 -0.00002 0.00000 -0.00037 -0.00037 2.04220 R18 2.04466 -0.00003 0.00000 -0.00086 -0.00086 2.04381 R19 2.04036 0.00004 0.00000 -0.00007 -0.00007 2.04030 R20 2.04106 0.00003 0.00000 -0.00004 -0.00004 2.04102 A1 2.22886 0.00032 0.00000 0.04078 0.04112 2.26998 A2 1.69998 -0.00187 0.00000 -0.01465 -0.01560 1.68438 A3 1.80983 0.00084 0.00000 -0.00556 -0.00503 1.80480 A4 2.05837 0.00192 0.00000 0.01926 0.01896 2.07733 A5 1.59657 0.00051 0.00000 0.00274 0.00313 1.59970 A6 1.63182 0.00074 0.00000 0.01701 0.01714 1.64896 A7 1.68004 -0.00081 0.00000 -0.00223 -0.00253 1.67751 A8 2.09594 -0.00019 0.00000 0.00393 0.00288 2.09882 A9 2.05184 0.00009 0.00000 -0.00771 -0.00743 2.04441 A10 2.11319 0.00000 0.00000 -0.00021 0.00030 2.11349 A11 2.00822 0.00038 0.00000 0.00309 0.00246 2.01068 A12 2.11089 -0.00012 0.00000 -0.00306 -0.00275 2.10814 A13 2.16407 -0.00026 0.00000 -0.00001 0.00030 2.16437 A14 2.00044 -0.00012 0.00000 0.01004 0.00994 2.01038 A15 2.15957 0.00005 0.00000 -0.00430 -0.00426 2.15531 A16 2.12291 0.00007 0.00000 -0.00584 -0.00578 2.11713 A17 1.63170 -0.00086 0.00000 -0.05588 -0.05487 1.57683 A18 1.75831 -0.00091 0.00000 -0.05465 -0.05371 1.70460 A19 1.81883 0.00073 0.00000 -0.02422 -0.02381 1.79502 A20 2.04299 0.00055 0.00000 0.03584 0.03222 2.07520 A21 2.01821 0.00011 0.00000 0.01298 0.00945 2.02766 A22 2.08023 -0.00008 0.00000 0.02591 0.02277 2.10300 A23 2.08088 -0.00036 0.00000 0.00536 0.00560 2.08648 A24 2.10057 0.00024 0.00000 0.00575 0.00560 2.10618 A25 2.09301 0.00013 0.00000 -0.01164 -0.01176 2.08125 A26 2.06074 0.00009 0.00000 0.00155 0.00140 2.06214 A27 2.10731 -0.00005 0.00000 0.00475 0.00480 2.11211 A28 2.10535 -0.00003 0.00000 -0.00811 -0.00807 2.09727 A29 2.15593 -0.00003 0.00000 -0.00071 -0.00071 2.15522 A30 2.15256 0.00003 0.00000 0.00172 0.00172 2.15428 A31 1.97467 0.00000 0.00000 -0.00099 -0.00099 1.97368 A32 2.15808 -0.00002 0.00000 0.00037 0.00037 2.15845 A33 2.15282 0.00002 0.00000 -0.00067 -0.00067 2.15215 A34 1.97223 0.00000 0.00000 0.00033 0.00032 1.97255 D1 -1.80393 0.00025 0.00000 -0.03133 -0.03099 -1.83493 D2 0.18077 -0.00015 0.00000 -0.03243 -0.03245 0.14832 D3 -1.21767 0.00039 0.00000 0.01564 0.01476 -1.20291 D4 0.84853 0.00059 0.00000 0.02935 0.02969 0.87822 D5 3.01383 0.00040 0.00000 0.02461 0.02457 3.03840 D6 1.08254 0.00024 0.00000 0.05189 0.05114 1.13368 D7 -3.13445 0.00045 0.00000 0.06559 0.06607 -3.06837 D8 -0.96914 0.00026 0.00000 0.06085 0.06095 -0.90819 D9 0.93713 -0.00020 0.00000 0.02684 0.02678 0.96392 D10 -1.16190 -0.00009 0.00000 0.02155 0.02234 -1.13956 D11 2.99548 -0.00010 0.00000 0.01923 0.01949 3.01497 D12 -1.23383 -0.00094 0.00000 -0.01101 -0.01129 -1.24512 D13 1.90370 -0.00092 0.00000 -0.00600 -0.00607 1.89764 D14 0.42251 0.00020 0.00000 0.01059 0.01067 0.43318 D15 -2.72314 0.00022 0.00000 0.01560 0.01589 -2.70725 D16 -2.94154 -0.00030 0.00000 -0.00919 -0.00934 -2.95088 D17 0.19600 -0.00028 0.00000 -0.00417 -0.00412 0.19188 D18 1.12208 0.00092 0.00000 0.03130 0.03164 1.15372 D19 -1.87056 0.00091 0.00000 0.04572 0.04592 -1.82464 D20 -0.51401 -0.00008 0.00000 0.01779 0.01761 -0.49640 D21 2.77654 -0.00009 0.00000 0.03220 0.03189 2.80843 D22 2.85798 0.00042 0.00000 0.03920 0.03939 2.89738 D23 -0.13466 0.00042 0.00000 0.05362 0.05368 -0.08098 D24 0.15168 -0.00057 0.00000 -0.07073 -0.07025 0.08142 D25 -2.96558 -0.00053 0.00000 -0.06662 -0.06616 -3.03174 D26 -2.98571 -0.00058 0.00000 -0.07591 -0.07566 -3.06137 D27 0.18021 -0.00054 0.00000 -0.07180 -0.07156 0.10865 D28 -0.00928 0.00000 0.00000 -0.00166 -0.00177 -0.01105 D29 3.14099 0.00001 0.00000 -0.00514 -0.00525 3.13574 D30 3.12787 0.00002 0.00000 0.00383 0.00394 3.13181 D31 -0.00504 0.00002 0.00000 0.00035 0.00046 -0.00459 D32 1.16112 -0.00078 0.00000 0.01622 0.01591 1.17703 D33 -0.65292 0.00061 0.00000 0.10191 0.10280 -0.55012 D34 3.03878 -0.00039 0.00000 -0.03756 -0.03752 3.00126 D35 -2.00424 -0.00083 0.00000 0.01222 0.01193 -1.99231 D36 2.46491 0.00057 0.00000 0.09791 0.09882 2.56373 D37 -0.12658 -0.00043 0.00000 -0.04155 -0.04150 -0.16808 D38 -0.00678 0.00001 0.00000 0.00022 0.00024 -0.00654 D39 -3.13576 -0.00002 0.00000 -0.00289 -0.00287 -3.13862 D40 -3.12239 0.00005 0.00000 0.00439 0.00437 -3.11802 D41 0.03182 0.00003 0.00000 0.00128 0.00126 0.03308 D42 -1.13697 0.00070 0.00000 0.00645 0.00670 -1.13027 D43 1.86301 0.00074 0.00000 0.00117 0.00128 1.86429 D44 0.60108 -0.00064 0.00000 -0.07826 -0.07920 0.52188 D45 -2.68213 -0.00060 0.00000 -0.08355 -0.08462 -2.76675 D46 -3.11080 0.00046 0.00000 0.06231 0.06321 -3.04760 D47 -0.11083 0.00051 0.00000 0.05702 0.05779 -0.05304 D48 -0.01208 0.00047 0.00000 0.02157 0.02126 0.00918 D49 2.98073 0.00047 0.00000 0.00832 0.00824 2.98897 D50 -3.01269 0.00041 0.00000 0.02541 0.02519 -2.98749 D51 -0.01987 0.00041 0.00000 0.01215 0.01217 -0.00770 Item Value Threshold Converged? Maximum Force 0.006781 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.136115 0.001800 NO RMS Displacement 0.038313 0.001200 NO Predicted change in Energy=-1.631687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745586 1.684494 -0.083109 2 8 0 -0.028840 0.694109 -0.841912 3 8 0 0.903854 3.086737 -0.297138 4 6 0 -1.727061 0.021325 -0.086476 5 6 0 -2.261699 1.400276 0.052059 6 6 0 -1.631331 2.219271 1.120722 7 6 0 -0.492259 1.578431 1.816518 8 6 0 -0.486960 0.200930 1.963894 9 6 0 -1.123892 -0.606377 0.993908 10 1 0 -2.030993 -0.544041 -0.969066 11 1 0 0.067249 2.210602 2.505993 12 1 0 0.115087 -0.273284 2.739738 13 1 0 -1.006835 -1.684944 1.020012 14 6 0 -3.244190 1.838714 -0.747335 15 1 0 -3.690491 1.238769 -1.527571 16 1 0 -3.668496 2.831296 -0.680522 17 6 0 -2.065050 3.438754 1.471333 18 1 0 -2.904191 3.932646 1.004834 19 1 0 -1.603168 4.032376 2.246456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468461 0.000000 3 O 1.427285 2.625141 0.000000 4 C 2.979954 1.976684 4.045101 0.000000 5 C 3.023709 2.506694 3.603722 1.485441 0.000000 6 C 2.717523 2.957369 3.031499 2.509474 1.486660 7 C 2.269822 2.839724 2.948162 2.751491 2.505189 8 C 2.812535 2.885419 3.921034 2.402941 2.871105 9 C 3.146903 2.502126 4.406545 1.387463 2.491654 10 H 3.668880 2.357499 4.716711 1.091319 2.208232 11 H 2.727706 3.676609 3.053697 3.838409 3.478853 12 H 3.492691 3.712786 4.597229 3.386413 3.958981 13 H 3.954866 3.175395 5.306087 2.157405 3.468458 14 C 4.047628 3.414314 4.355055 2.457909 1.340353 15 H 4.686568 3.764899 5.102642 2.722862 2.136062 16 H 4.599585 4.223826 4.595500 3.466698 2.136252 17 C 3.659699 4.126782 3.473586 3.770919 2.491667 18 H 4.422520 4.708103 4.112408 4.227886 2.780912 19 H 4.056608 4.812541 3.694491 4.641815 3.489554 6 7 8 9 10 6 C 0.000000 7 C 1.480640 0.000000 8 C 2.468648 1.385372 0.000000 9 C 2.873650 2.418478 1.413613 0.000000 10 H 3.487526 3.825189 3.397245 2.163327 0.000000 11 H 2.191854 1.089984 2.154019 3.411831 4.905783 12 H 3.447321 2.156398 1.090538 2.166551 4.293506 13 H 3.955128 3.398357 2.172028 1.085215 2.511372 14 C 2.497154 3.770174 4.199454 3.675059 2.683008 15 H 3.494994 4.639719 4.850778 4.043495 2.498855 16 H 2.787310 4.230055 4.902441 4.593073 3.762656 17 C 1.340962 2.460412 3.635449 4.180527 4.671121 18 H 2.137581 3.466782 4.548461 4.875686 4.969858 19 H 2.134342 2.727785 4.000717 4.828728 5.609475 11 12 13 14 15 11 H 0.000000 12 H 2.495318 0.000000 13 H 4.305470 2.491776 0.000000 14 C 4.657045 5.282514 4.532708 0.000000 15 H 5.597741 5.914275 4.715961 1.080688 0.000000 16 H 4.949235 5.970938 5.511142 1.081536 1.803918 17 C 2.669378 4.487881 5.251266 2.978757 4.058993 18 H 3.748115 5.460382 5.929377 2.751408 3.779989 19 H 2.485259 4.662020 5.877714 4.058065 5.138524 16 17 18 19 16 H 0.000000 17 C 2.751459 0.000000 18 H 2.153499 1.079680 0.000000 19 H 3.778276 1.080063 1.801175 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 16 0 -1.607130 -0.171035 -0.430593 2 8 0 -0.832691 0.796785 -1.217960 3 8 0 -1.810234 -1.568877 -0.635364 4 6 0 0.907771 1.424879 -0.522569 5 6 0 1.409567 0.032265 -0.398630 6 6 0 0.794223 -0.767568 0.693055 7 6 0 -0.302826 -0.095041 1.425507 8 6 0 -0.266072 1.282358 1.569298 9 6 0 0.358880 2.070503 0.576040 10 1 0 1.196515 1.980300 -1.416500 11 1 0 -0.855285 -0.710692 2.135315 12 1 0 -0.828350 1.773987 2.363916 13 1 0 0.271812 3.151878 0.603232 14 6 0 2.352089 -0.433895 -1.229831 15 1 0 2.787488 0.152434 -2.026406 16 1 0 2.751597 -1.437434 -1.174848 17 6 0 1.206713 -1.997681 1.031956 18 1 0 2.015882 -2.514826 0.538484 19 1 0 0.755744 -2.577277 1.823935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899561 1.1079823 0.9453437 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7798195116 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.003506 -0.005613 0.004021 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.987052308881E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002306143 -0.000938794 -0.004287727 2 8 0.000296967 0.000385654 -0.000095237 3 8 0.000306047 0.000814845 -0.000133430 4 6 -0.000036512 0.000157498 -0.000333451 5 6 -0.000115637 -0.000398828 -0.000016167 6 6 -0.001124579 0.001103596 -0.000461863 7 6 -0.002530744 0.000927649 0.004030309 8 6 0.000935433 -0.002765395 -0.000526809 9 6 -0.000121234 0.000024693 0.000631734 10 1 0.000082193 0.000000830 0.000081696 11 1 0.000320499 0.000581607 0.001028057 12 1 -0.000229825 0.000008788 0.000113656 13 1 -0.000050383 0.000025304 0.000094002 14 6 -0.000155504 0.000023434 0.000111467 15 1 0.000009755 -0.000013325 -0.000012692 16 1 -0.000001483 0.000016968 0.000012494 17 6 0.000129734 0.000007462 -0.000217138 18 1 0.000004553 0.000019975 -0.000040951 19 1 -0.000025421 0.000018039 0.000022053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004287727 RMS 0.001051560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004659521 RMS 0.000582646 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 --- -0.05675 0.00269 0.00753 0.01046 0.01141 Eigenvalues --- 0.01533 0.01660 0.01762 0.01903 0.01951 Eigenvalues --- 0.02305 0.02601 0.03024 0.03889 0.04392 Eigenvalues --- 0.04560 0.05059 0.06594 0.06793 0.07528 Eigenvalues --- 0.07931 0.08509 0.08594 0.09411 0.10180 Eigenvalues --- 0.10413 0.10696 0.10778 0.11090 0.13111 Eigenvalues --- 0.14453 0.14977 0.16377 0.25611 0.26201 Eigenvalues --- 0.26494 0.26774 0.26924 0.27555 0.27874 Eigenvalues --- 0.27971 0.28647 0.33814 0.34551 0.37222 Eigenvalues --- 0.43804 0.44144 0.48578 0.56988 0.75924 Eigenvalues --- 0.76960 Eigenvectors required to have negative eigenvalues: R4 R3 R1 R6 D20 1 0.77572 0.35191 -0.20118 -0.13975 0.13820 D21 D14 D33 D45 R12 1 0.13590 -0.12578 0.11791 -0.11422 -0.11385 RFO step: Lambda0=4.578510136D-05 Lambda=-6.59006886D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03861612 RMS(Int)= 0.00047732 Iteration 2 RMS(Cart)= 0.00078885 RMS(Int)= 0.00014500 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77499 -0.00026 0.00000 0.00309 0.00299 2.77798 R2 2.69718 0.00085 0.00000 -0.00201 -0.00201 2.69517 R3 4.28934 0.00466 0.00000 0.09902 0.09897 4.38831 R4 3.73539 0.00068 0.00000 -0.07840 -0.07841 3.65698 R5 2.80708 0.00024 0.00000 0.00332 0.00327 2.81035 R6 2.62192 0.00056 0.00000 0.00696 0.00705 2.62898 R7 2.06229 -0.00009 0.00000 0.00018 0.00018 2.06247 R8 2.80938 0.00030 0.00000 -0.00008 -0.00022 2.80916 R9 2.53290 0.00005 0.00000 -0.00027 -0.00027 2.53263 R10 2.79800 0.00138 0.00000 -0.00231 -0.00238 2.79563 R11 2.53405 -0.00006 0.00000 0.00087 0.00087 2.53492 R12 2.61797 0.00224 0.00000 0.00229 0.00243 2.62041 R13 2.05977 0.00115 0.00000 0.00046 0.00046 2.06023 R14 2.67134 -0.00038 0.00000 -0.00184 -0.00159 2.66975 R15 2.06082 -0.00005 0.00000 -0.00049 -0.00049 2.06033 R16 2.05076 -0.00003 0.00000 -0.00109 -0.00109 2.04967 R17 2.04220 0.00001 0.00000 -0.00012 -0.00012 2.04209 R18 2.04381 0.00002 0.00000 -0.00011 -0.00011 2.04369 R19 2.04030 0.00002 0.00000 0.00002 0.00002 2.04031 R20 2.04102 0.00001 0.00000 0.00008 0.00008 2.04110 A1 2.26998 0.00016 0.00000 0.01248 0.01255 2.28254 A2 1.68438 -0.00062 0.00000 -0.01195 -0.01221 1.67217 A3 1.80480 0.00029 0.00000 -0.00386 -0.00368 1.80112 A4 2.07733 0.00060 0.00000 0.01446 0.01424 2.09157 A5 1.59970 0.00022 0.00000 0.02141 0.02158 1.62128 A6 1.64896 0.00031 0.00000 0.01917 0.01923 1.66819 A7 1.67751 -0.00032 0.00000 -0.01003 -0.01009 1.66743 A8 2.09882 0.00014 0.00000 -0.00716 -0.00773 2.09109 A9 2.04441 -0.00004 0.00000 0.00083 0.00078 2.04519 A10 2.11349 -0.00015 0.00000 -0.00123 -0.00118 2.11230 A11 2.01068 0.00037 0.00000 0.00098 0.00054 2.01122 A12 2.10814 -0.00009 0.00000 -0.00232 -0.00211 2.10603 A13 2.16437 -0.00028 0.00000 0.00133 0.00154 2.16591 A14 2.01038 -0.00039 0.00000 0.00224 0.00177 2.01215 A15 2.15531 0.00005 0.00000 -0.00149 -0.00127 2.15404 A16 2.11713 0.00034 0.00000 -0.00052 -0.00030 2.11683 A17 1.57683 -0.00012 0.00000 -0.02145 -0.02127 1.55555 A18 1.70460 -0.00045 0.00000 -0.02538 -0.02519 1.67941 A19 1.79502 0.00045 0.00000 0.00551 0.00546 1.80048 A20 2.07520 -0.00002 0.00000 0.01282 0.01211 2.08731 A21 2.02766 0.00008 0.00000 0.00299 0.00282 2.03048 A22 2.10300 0.00000 0.00000 0.00168 0.00152 2.10451 A23 2.08648 -0.00028 0.00000 0.00170 0.00165 2.08813 A24 2.10618 0.00018 0.00000 -0.00132 -0.00135 2.10482 A25 2.08125 0.00012 0.00000 0.00167 0.00165 2.08290 A26 2.06214 0.00025 0.00000 -0.00211 -0.00215 2.05999 A27 2.11211 -0.00008 0.00000 0.00008 0.00010 2.11221 A28 2.09727 -0.00016 0.00000 0.00210 0.00213 2.09940 A29 2.15522 -0.00001 0.00000 0.00002 0.00002 2.15524 A30 2.15428 -0.00001 0.00000 0.00034 0.00034 2.15462 A31 1.97368 0.00002 0.00000 -0.00036 -0.00036 1.97332 A32 2.15845 -0.00003 0.00000 0.00051 0.00051 2.15896 A33 2.15215 0.00004 0.00000 -0.00029 -0.00029 2.15186 A34 1.97255 -0.00001 0.00000 -0.00022 -0.00022 1.97233 D1 -1.83493 -0.00007 0.00000 -0.01307 -0.01294 -1.84787 D2 0.14832 -0.00018 0.00000 -0.02387 -0.02390 0.12442 D3 -1.20291 0.00014 0.00000 0.01297 0.01275 -1.19016 D4 0.87822 0.00006 0.00000 0.02048 0.02045 0.89867 D5 3.03840 0.00004 0.00000 0.01476 0.01468 3.05309 D6 1.13368 0.00015 0.00000 0.01992 0.01981 1.15349 D7 -3.06837 0.00008 0.00000 0.02744 0.02751 -3.04086 D8 -0.90819 0.00005 0.00000 0.02172 0.02174 -0.88644 D9 0.96392 0.00007 0.00000 0.01540 0.01563 0.97954 D10 -1.13956 -0.00012 0.00000 0.01876 0.01884 -1.12072 D11 3.01497 0.00003 0.00000 0.01826 0.01836 3.03333 D12 -1.24512 -0.00031 0.00000 0.01792 0.01798 -1.22714 D13 1.89764 -0.00028 0.00000 0.02470 0.02475 1.92239 D14 0.43318 0.00019 0.00000 0.05215 0.05211 0.48529 D15 -2.70725 0.00022 0.00000 0.05893 0.05889 -2.64836 D16 -2.95088 -0.00007 0.00000 0.01800 0.01799 -2.93289 D17 0.19188 -0.00004 0.00000 0.02477 0.02477 0.21665 D18 1.15372 0.00028 0.00000 0.01098 0.01106 1.16478 D19 -1.82464 0.00025 0.00000 0.01033 0.01034 -1.81430 D20 -0.49640 -0.00019 0.00000 -0.02440 -0.02428 -0.52068 D21 2.80843 -0.00021 0.00000 -0.02504 -0.02500 2.78343 D22 2.89738 0.00006 0.00000 0.01088 0.01095 2.90832 D23 -0.08098 0.00004 0.00000 0.01024 0.01023 -0.07075 D24 0.08142 -0.00017 0.00000 -0.06725 -0.06722 0.01421 D25 -3.03174 -0.00017 0.00000 -0.07681 -0.07679 -3.10853 D26 -3.06137 -0.00020 0.00000 -0.07427 -0.07426 -3.13563 D27 0.10865 -0.00020 0.00000 -0.08383 -0.08383 0.02482 D28 -0.01105 -0.00002 0.00000 -0.00626 -0.00626 -0.01731 D29 3.13574 -0.00002 0.00000 -0.00874 -0.00875 3.12699 D30 3.13181 0.00001 0.00000 0.00114 0.00114 3.13296 D31 -0.00459 0.00001 0.00000 -0.00135 -0.00134 -0.00593 D32 1.17703 -0.00027 0.00000 0.01943 0.01935 1.19638 D33 -0.55012 0.00032 0.00000 0.05932 0.05943 -0.49069 D34 3.00126 0.00018 0.00000 0.01508 0.01501 3.01627 D35 -1.99231 -0.00028 0.00000 0.02874 0.02868 -1.96363 D36 2.56373 0.00030 0.00000 0.06863 0.06876 2.63248 D37 -0.16808 0.00017 0.00000 0.02439 0.02434 -0.14374 D38 -0.00654 -0.00004 0.00000 0.00032 0.00032 -0.00622 D39 -3.13862 -0.00003 0.00000 0.00041 0.00041 -3.13822 D40 -3.11802 -0.00002 0.00000 -0.00984 -0.00984 -3.12786 D41 0.03308 -0.00001 0.00000 -0.00975 -0.00975 0.02333 D42 -1.13027 0.00012 0.00000 0.00465 0.00467 -1.12560 D43 1.86429 0.00035 0.00000 0.02095 0.02102 1.88531 D44 0.52188 -0.00028 0.00000 -0.03218 -0.03237 0.48950 D45 -2.76675 -0.00005 0.00000 -0.01588 -0.01602 -2.78277 D46 -3.04760 -0.00012 0.00000 0.01449 0.01441 -3.03318 D47 -0.05304 0.00011 0.00000 0.03079 0.03077 -0.02227 D48 0.00918 0.00020 0.00000 0.01618 0.01616 0.02534 D49 2.98897 0.00024 0.00000 0.01663 0.01668 3.00566 D50 -2.98749 -0.00003 0.00000 0.00037 0.00027 -2.98722 D51 -0.00770 0.00001 0.00000 0.00081 0.00079 -0.00691 Item Value Threshold Converged? Maximum Force 0.004660 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.124353 0.001800 NO RMS Displacement 0.038594 0.001200 NO Predicted change in Energy=-3.293219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758482 1.681077 -0.085197 2 8 0 -0.038881 0.709007 -0.846984 3 8 0 0.946245 3.082447 -0.272312 4 6 0 -1.696842 0.035596 -0.110346 5 6 0 -2.264475 1.400009 0.056523 6 6 0 -1.634233 2.222620 1.122317 7 6 0 -0.522198 1.571354 1.848818 8 6 0 -0.497552 0.189981 1.967247 9 6 0 -1.111159 -0.607375 0.975466 10 1 0 -1.990106 -0.520734 -1.002354 11 1 0 0.031012 2.197990 2.548729 12 1 0 0.091882 -0.289548 2.749121 13 1 0 -0.991261 -1.685287 0.988673 14 6 0 -3.279053 1.817147 -0.713408 15 1 0 -3.724860 1.213384 -1.490892 16 1 0 -3.734301 2.793868 -0.622007 17 6 0 -2.041180 3.461423 1.437227 18 1 0 -2.855398 3.968589 0.941690 19 1 0 -1.579801 4.058534 2.210024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.470043 0.000000 3 O 1.426220 2.633236 0.000000 4 C 2.955818 1.935189 4.036761 0.000000 5 C 3.039301 2.499416 3.639704 1.487171 0.000000 6 C 2.734309 2.952003 3.056658 2.511265 1.486543 7 C 2.322196 2.871338 2.989802 2.752574 2.505436 8 C 2.830815 2.898218 3.932751 2.403856 2.870027 9 C 3.139678 2.490777 4.405071 1.391196 2.490821 10 H 3.639215 2.311641 4.705106 1.091414 2.210374 11 H 2.781003 3.708479 3.094864 3.838243 3.480966 12 H 3.515832 3.734459 4.607531 3.388481 3.956907 13 H 3.942994 3.163750 5.298613 2.160354 3.465405 14 C 4.088381 3.427030 4.432685 2.457844 1.340211 15 H 4.721766 3.775640 5.176635 2.721387 2.135895 16 H 4.659567 4.248928 4.702453 3.467146 2.136266 17 C 3.650413 4.099099 3.462781 3.774896 2.491110 18 H 4.398561 4.664440 4.087975 4.232903 2.780344 19 H 4.048198 4.789474 3.673641 4.645626 3.489140 6 7 8 9 10 6 C 0.000000 7 C 1.479382 0.000000 8 C 2.477412 1.386660 0.000000 9 C 2.881674 2.420017 1.412770 0.000000 10 H 3.488103 3.828938 3.398729 2.166063 0.000000 11 H 2.192783 1.090225 2.156294 3.413178 4.907807 12 H 3.454989 2.156525 1.090279 2.166604 4.296706 13 H 3.962703 3.400821 2.172093 1.084640 2.513576 14 C 2.497945 3.771692 4.191698 3.664747 2.685249 15 H 3.495446 4.640996 4.839587 4.028589 2.501041 16 H 2.789135 4.232861 4.894998 4.582712 3.764766 17 C 1.341420 2.459486 3.655959 4.199200 4.670304 18 H 2.138289 3.466040 4.570457 4.897240 4.968104 19 H 2.134631 2.726729 4.024413 4.849172 5.608691 11 12 13 14 15 11 H 0.000000 12 H 2.496339 0.000000 13 H 4.307976 2.494086 0.000000 14 C 4.662951 5.271668 4.516428 0.000000 15 H 5.603085 5.899495 4.692878 1.080627 0.000000 16 H 4.958449 5.959164 5.493759 1.081475 1.803602 17 C 2.669396 4.510078 5.271827 2.976778 4.057381 18 H 3.748194 5.484979 5.953447 2.747278 3.776847 19 H 2.484162 4.689452 5.901657 4.056813 5.137406 16 17 18 19 16 H 0.000000 17 C 2.748224 0.000000 18 H 2.144199 1.079688 0.000000 19 H 3.776460 1.080105 1.801086 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 16 0 -1.618017 -0.138109 -0.436507 2 8 0 -0.806566 0.807784 -1.216160 3 8 0 -1.870251 -1.528520 -0.629482 4 6 0 0.901670 1.404394 -0.529908 5 6 0 1.417081 0.016005 -0.394235 6 6 0 0.788874 -0.790581 0.684923 7 6 0 -0.270197 -0.101221 1.454158 8 6 0 -0.233190 1.278711 1.585470 9 6 0 0.379815 2.060004 0.580619 10 1 0 1.188048 1.957137 -1.426371 11 1 0 -0.825481 -0.711482 2.166781 12 1 0 -0.775732 1.774275 2.390934 13 1 0 0.305533 3.141768 0.607317 14 6 0 2.387163 -0.434961 -1.201537 15 1 0 2.831659 0.157687 -1.988269 16 1 0 2.804023 -1.430585 -1.134099 17 6 0 1.154000 -2.048321 0.975062 18 1 0 1.929384 -2.583723 0.447947 19 1 0 0.694076 -2.633631 1.757692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2924394 1.1003166 0.9379465 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4738354530 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.004833 -0.000463 0.008212 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.953777039132E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000161250 -0.000482391 -0.001591077 2 8 0.001304772 0.000927421 0.000097563 3 8 -0.000005099 -0.000042193 -0.000040629 4 6 -0.000363670 -0.000499896 0.001089146 5 6 -0.000072039 -0.000303294 -0.000181951 6 6 0.000037680 0.000364818 0.000087233 7 6 -0.000085834 -0.001141487 0.000785143 8 6 -0.000565266 0.000433737 -0.000618982 9 6 -0.000049665 0.000761591 -0.000042604 10 1 -0.000076543 -0.000084427 0.000038221 11 1 -0.000274291 0.000030519 0.000492983 12 1 -0.000028565 0.000002287 -0.000057368 13 1 0.000050680 0.000092867 -0.000046653 14 6 -0.000036411 0.000010547 0.000101656 15 1 0.000004315 -0.000006693 -0.000016421 16 1 0.000008646 0.000012576 0.000039334 17 6 -0.000009958 -0.000024687 -0.000125721 18 1 0.000029131 -0.000032403 -0.000002236 19 1 -0.000029132 -0.000018894 -0.000007637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591077 RMS 0.000439161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276258 RMS 0.000240450 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 --- -0.05611 0.00268 0.00768 0.01043 0.01139 Eigenvalues --- 0.01507 0.01662 0.01763 0.01902 0.01949 Eigenvalues --- 0.02314 0.02607 0.03023 0.03871 0.04390 Eigenvalues --- 0.04557 0.05023 0.06557 0.06762 0.07511 Eigenvalues --- 0.07915 0.08509 0.08593 0.09372 0.10173 Eigenvalues --- 0.10412 0.10695 0.10778 0.11049 0.13106 Eigenvalues --- 0.14436 0.14922 0.16377 0.25603 0.26200 Eigenvalues --- 0.26492 0.26774 0.26924 0.27553 0.27874 Eigenvalues --- 0.27968 0.28630 0.33777 0.34542 0.37202 Eigenvalues --- 0.43795 0.44127 0.48577 0.56969 0.75918 Eigenvalues --- 0.76956 Eigenvectors required to have negative eigenvalues: R4 R3 R1 D33 R6 1 0.75654 0.37859 -0.20066 0.13984 -0.13899 D20 D21 D44 D45 R12 1 0.13056 0.12808 -0.12445 -0.12127 -0.11501 RFO step: Lambda0=3.996165963D-05 Lambda=-3.94616875D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01038470 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00006659 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77798 -0.00095 0.00000 0.00244 0.00243 2.78041 R2 2.69517 -0.00004 0.00000 0.00022 0.00022 2.69539 R3 4.38831 0.00128 0.00000 0.00730 0.00730 4.39562 R4 3.65698 0.00097 0.00000 -0.02888 -0.02888 3.62810 R5 2.81035 -0.00021 0.00000 0.00077 0.00077 2.81111 R6 2.62898 -0.00079 0.00000 0.00252 0.00252 2.63150 R7 2.06247 0.00003 0.00000 0.00045 0.00045 2.06292 R8 2.80916 0.00000 0.00000 0.00075 0.00075 2.80991 R9 2.53263 -0.00005 0.00000 -0.00032 -0.00032 2.53231 R10 2.79563 0.00011 0.00000 0.00059 0.00059 2.79622 R11 2.53492 -0.00010 0.00000 -0.00016 -0.00016 2.53476 R12 2.62041 -0.00083 0.00000 0.00042 0.00042 2.62083 R13 2.06023 0.00019 0.00000 0.00048 0.00048 2.06071 R14 2.66975 -0.00067 0.00000 -0.00417 -0.00417 2.66558 R15 2.06033 -0.00006 0.00000 0.00019 0.00019 2.06052 R16 2.04967 -0.00009 0.00000 -0.00033 -0.00033 2.04934 R17 2.04209 0.00001 0.00000 0.00000 0.00000 2.04209 R18 2.04369 0.00001 0.00000 0.00014 0.00014 2.04383 R19 2.04031 -0.00004 0.00000 -0.00012 -0.00012 2.04019 R20 2.04110 -0.00003 0.00000 -0.00013 -0.00013 2.04097 A1 2.28254 0.00010 0.00000 -0.00174 -0.00175 2.28079 A2 1.67217 -0.00014 0.00000 -0.00277 -0.00277 1.66940 A3 1.80112 0.00009 0.00000 -0.00017 -0.00018 1.80095 A4 2.09157 0.00004 0.00000 0.00336 0.00336 2.09493 A5 1.62128 0.00008 0.00000 0.00883 0.00884 1.63012 A6 1.66819 0.00001 0.00000 0.00473 0.00475 1.67294 A7 1.66743 -0.00003 0.00000 0.00048 0.00047 1.66790 A8 2.09109 -0.00002 0.00000 -0.00343 -0.00349 2.08760 A9 2.04519 -0.00001 0.00000 0.00047 0.00044 2.04564 A10 2.11230 0.00001 0.00000 -0.00096 -0.00099 2.11131 A11 2.01122 -0.00009 0.00000 -0.00080 -0.00083 2.01038 A12 2.10603 0.00017 0.00000 0.00063 0.00064 2.10668 A13 2.16591 -0.00008 0.00000 0.00015 0.00017 2.16607 A14 2.01215 -0.00015 0.00000 -0.00086 -0.00090 2.01126 A15 2.15404 -0.00009 0.00000 -0.00075 -0.00074 2.15330 A16 2.11683 0.00024 0.00000 0.00165 0.00166 2.11850 A17 1.55555 -0.00001 0.00000 -0.00341 -0.00341 1.55215 A18 1.67941 -0.00003 0.00000 -0.00045 -0.00044 1.67896 A19 1.80048 0.00021 0.00000 0.00997 0.00996 1.81044 A20 2.08731 -0.00007 0.00000 0.00020 0.00018 2.08749 A21 2.03048 -0.00005 0.00000 -0.00103 -0.00102 2.02946 A22 2.10451 0.00005 0.00000 -0.00145 -0.00146 2.10305 A23 2.08813 0.00017 0.00000 0.00089 0.00089 2.08902 A24 2.10482 -0.00006 0.00000 -0.00116 -0.00116 2.10366 A25 2.08290 -0.00010 0.00000 0.00044 0.00044 2.08334 A26 2.05999 0.00018 0.00000 -0.00105 -0.00106 2.05893 A27 2.11221 -0.00010 0.00000 -0.00082 -0.00082 2.11139 A28 2.09940 -0.00008 0.00000 0.00187 0.00188 2.10128 A29 2.15524 0.00002 0.00000 0.00029 0.00029 2.15553 A30 2.15462 -0.00005 0.00000 -0.00051 -0.00051 2.15411 A31 1.97332 0.00003 0.00000 0.00022 0.00022 1.97354 A32 2.15896 -0.00004 0.00000 -0.00014 -0.00014 2.15882 A33 2.15186 0.00002 0.00000 0.00010 0.00010 2.15196 A34 1.97233 0.00001 0.00000 0.00003 0.00003 1.97236 D1 -1.84787 -0.00004 0.00000 0.00411 0.00410 -1.84376 D2 0.12442 0.00001 0.00000 0.00032 0.00032 0.12474 D3 -1.19016 -0.00013 0.00000 -0.00114 -0.00113 -1.19129 D4 0.89867 -0.00020 0.00000 -0.00136 -0.00137 0.89731 D5 3.05309 -0.00010 0.00000 -0.00022 -0.00021 3.05288 D6 1.15349 -0.00004 0.00000 -0.00429 -0.00428 1.14921 D7 -3.04086 -0.00012 0.00000 -0.00450 -0.00451 -3.04537 D8 -0.88644 -0.00001 0.00000 -0.00337 -0.00336 -0.88980 D9 0.97954 0.00011 0.00000 -0.00173 -0.00173 0.97781 D10 -1.12072 0.00012 0.00000 -0.00007 -0.00009 -1.12081 D11 3.03333 0.00011 0.00000 0.00000 0.00000 3.03332 D12 -1.22714 -0.00008 0.00000 0.00826 0.00826 -1.21888 D13 1.92239 -0.00002 0.00000 0.01087 0.01088 1.93327 D14 0.48529 -0.00002 0.00000 0.01847 0.01846 0.50375 D15 -2.64836 0.00004 0.00000 0.02108 0.02107 -2.62729 D16 -2.93289 -0.00009 0.00000 0.00302 0.00302 -2.92986 D17 0.21665 -0.00003 0.00000 0.00563 0.00563 0.22228 D18 1.16478 0.00008 0.00000 0.00279 0.00279 1.16757 D19 -1.81430 0.00006 0.00000 0.00261 0.00260 -1.81169 D20 -0.52068 -0.00002 0.00000 -0.00971 -0.00969 -0.53037 D21 2.78343 -0.00004 0.00000 -0.00989 -0.00988 2.77355 D22 2.90832 0.00006 0.00000 0.00613 0.00613 2.91445 D23 -0.07075 0.00004 0.00000 0.00595 0.00594 -0.06481 D24 0.01421 -0.00006 0.00000 -0.01679 -0.01679 -0.00258 D25 -3.10853 0.00002 0.00000 -0.01844 -0.01843 -3.12696 D26 -3.13563 -0.00011 0.00000 -0.01950 -0.01950 3.12805 D27 0.02482 -0.00004 0.00000 -0.02115 -0.02114 0.00368 D28 -0.01731 -0.00004 0.00000 -0.00271 -0.00271 -0.02002 D29 3.12699 -0.00004 0.00000 -0.00310 -0.00310 3.12389 D30 3.13296 0.00002 0.00000 0.00014 0.00015 3.13310 D31 -0.00593 0.00002 0.00000 -0.00024 -0.00024 -0.00617 D32 1.19638 0.00004 0.00000 0.00509 0.00510 1.20148 D33 -0.49069 0.00009 0.00000 0.00754 0.00754 -0.48315 D34 3.01627 0.00027 0.00000 0.01442 0.01443 3.03070 D35 -1.96363 -0.00003 0.00000 0.00667 0.00667 -1.95695 D36 2.63248 0.00001 0.00000 0.00912 0.00912 2.64160 D37 -0.14374 0.00019 0.00000 0.01600 0.01600 -0.12773 D38 -0.00622 -0.00005 0.00000 -0.00117 -0.00117 -0.00739 D39 -3.13822 -0.00006 0.00000 -0.00073 -0.00073 -3.13895 D40 -3.12786 0.00003 0.00000 -0.00288 -0.00288 -3.13075 D41 0.02333 0.00002 0.00000 -0.00244 -0.00244 0.02089 D42 -1.12560 0.00007 0.00000 0.00626 0.00626 -1.11935 D43 1.88531 0.00007 0.00000 0.00780 0.00780 1.89311 D44 0.48950 0.00003 0.00000 0.00208 0.00208 0.49158 D45 -2.78277 0.00003 0.00000 0.00362 0.00362 -2.77915 D46 -3.03318 -0.00017 0.00000 -0.00499 -0.00499 -3.03817 D47 -0.02227 -0.00018 0.00000 -0.00345 -0.00344 -0.02571 D48 0.02534 -0.00005 0.00000 -0.00049 -0.00049 0.02485 D49 3.00566 -0.00003 0.00000 -0.00057 -0.00056 3.00509 D50 -2.98722 -0.00004 0.00000 -0.00189 -0.00189 -2.98911 D51 -0.00691 -0.00003 0.00000 -0.00197 -0.00197 -0.00887 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.034815 0.001800 NO RMS Displacement 0.010391 0.001200 NO Predicted change in Energy= 1.815293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761393 1.681077 -0.082916 2 8 0 -0.038640 0.709318 -0.844786 3 8 0 0.946723 3.082889 -0.270031 4 6 0 -1.685429 0.040939 -0.118568 5 6 0 -2.263095 1.400608 0.056033 6 6 0 -1.631811 2.224393 1.120854 7 6 0 -0.524624 1.569473 1.852093 8 6 0 -0.502397 0.187550 1.967141 9 6 0 -1.107885 -0.606349 0.970747 10 1 0 -1.977363 -0.514427 -1.011900 11 1 0 0.020680 2.192690 2.561596 12 1 0 0.079714 -0.293512 2.753684 13 1 0 -0.989518 -1.684288 0.980927 14 6 0 -3.287648 1.811468 -0.703702 15 1 0 -3.734230 1.207187 -1.480340 16 1 0 -3.751244 2.783478 -0.603584 17 6 0 -2.033456 3.466711 1.428277 18 1 0 -2.842378 3.975994 0.926418 19 1 0 -1.572471 4.064883 2.200393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471331 0.000000 3 O 1.426337 2.633463 0.000000 4 C 2.945889 1.919906 4.025497 0.000000 5 C 3.040641 2.497510 3.638587 1.487576 0.000000 6 C 2.733437 2.949133 3.052935 2.511277 1.486938 7 C 2.326060 2.872143 2.993109 2.750889 2.505320 8 C 2.833818 2.897282 3.935464 2.402340 2.867734 9 C 3.136356 2.484034 4.401298 1.392532 2.489797 10 H 3.630983 2.298723 4.694820 1.091650 2.211217 11 H 2.793537 3.715824 3.109360 3.837202 3.481503 12 H 3.522781 3.737467 4.614612 3.387834 3.954253 13 H 3.939941 3.157015 5.295272 2.160924 3.463237 14 C 4.098428 3.433758 4.442351 2.458507 1.340042 15 H 4.731595 3.782749 5.185983 2.722524 2.135905 16 H 4.674428 4.259549 4.719301 3.467615 2.135887 17 C 3.644636 4.092594 3.451527 3.774886 2.490897 18 H 4.390052 4.655028 4.072642 4.232632 2.779523 19 H 4.042641 4.783886 3.662464 4.645693 3.489069 6 7 8 9 10 6 C 0.000000 7 C 1.479694 0.000000 8 C 2.478004 1.386882 0.000000 9 C 2.882730 2.418919 1.410565 0.000000 10 H 3.488436 3.828257 3.397497 2.166871 0.000000 11 H 2.192594 1.090481 2.155824 3.411610 4.908211 12 H 3.454750 2.156108 1.090378 2.164977 4.296510 13 H 3.963573 3.400297 2.171101 1.084466 2.513121 14 C 2.498261 3.771598 4.186661 3.660735 2.687307 15 H 3.495867 4.640898 4.834204 4.024229 2.503990 16 H 2.788954 4.232640 4.889016 4.577859 3.766903 17 C 1.341336 2.460835 3.658881 4.201885 4.669804 18 H 2.138079 3.467016 4.572846 4.899826 4.966810 19 H 2.134556 2.728803 4.029042 4.852657 5.608283 11 12 13 14 15 11 H 0.000000 12 H 2.494310 0.000000 13 H 4.306968 2.494029 0.000000 14 C 4.663961 5.265319 4.509954 0.000000 15 H 5.604267 5.892811 4.685286 1.080628 0.000000 16 H 4.959315 5.951080 5.486233 1.081550 1.803798 17 C 2.669647 4.512368 5.274725 2.976266 4.056862 18 H 3.748477 5.486911 5.956077 2.746038 3.775470 19 H 2.484694 4.693767 5.905921 4.056288 5.136869 16 17 18 19 16 H 0.000000 17 C 2.747009 0.000000 18 H 2.142204 1.079623 0.000000 19 H 3.775094 1.080037 1.800993 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 16 0 -1.619367 -0.135675 -0.436183 2 8 0 -0.803744 0.810656 -1.213378 3 8 0 -1.870076 -1.526061 -0.632162 4 6 0 0.892555 1.400188 -0.534362 5 6 0 1.417218 0.015365 -0.393381 6 6 0 0.786173 -0.793915 0.682645 7 6 0 -0.267989 -0.101815 1.456747 8 6 0 -0.227711 1.278323 1.587286 9 6 0 0.378513 2.058004 0.580170 10 1 0 1.178856 1.953533 -1.430767 11 1 0 -0.816116 -0.710041 2.177002 12 1 0 -0.763153 1.773931 2.397593 13 1 0 0.306477 3.139772 0.605791 14 6 0 2.398322 -0.429083 -1.190636 15 1 0 2.844896 0.165199 -1.974956 16 1 0 2.823159 -1.420910 -1.116196 17 6 0 1.144344 -2.055690 0.963395 18 1 0 1.914261 -2.592500 0.429870 19 1 0 0.683500 -2.643207 1.743732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2939051 1.1012394 0.9374848 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5398658198 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000882 0.000315 0.000378 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.953725268397E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 16 -0.000037136 -0.000002849 -0.000222219 2 8 0.000260862 0.000140662 0.000002467 3 8 0.000009271 -0.000019642 -0.000002211 4 6 -0.000111717 -0.000067997 0.000118300 5 6 -0.000050099 0.000017616 -0.000012437 6 6 0.000194123 -0.000062599 0.000059099 7 6 -0.000002596 0.000142703 -0.000019376 8 6 -0.000189292 -0.000173218 -0.000105416 9 6 0.000067525 0.000097613 0.000116594 10 1 -0.000044821 -0.000032000 -0.000006959 11 1 -0.000139592 -0.000025222 0.000094833 12 1 0.000014168 -0.000005306 -0.000004966 13 1 0.000018503 0.000016219 -0.000015623 14 6 -0.000009635 -0.000007710 0.000035999 15 1 -0.000000746 -0.000001849 -0.000001637 16 1 0.000002201 0.000002923 0.000007197 17 6 0.000014526 -0.000004410 -0.000044143 18 1 0.000005331 -0.000008212 0.000002781 19 1 -0.000000875 -0.000006723 -0.000002284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260862 RMS 0.000081734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202717 RMS 0.000044253 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05417 0.00121 0.00767 0.01038 0.01136 Eigenvalues --- 0.01515 0.01679 0.01763 0.01902 0.01948 Eigenvalues --- 0.02309 0.02595 0.03023 0.03862 0.04389 Eigenvalues --- 0.04556 0.05027 0.06509 0.06743 0.07512 Eigenvalues --- 0.07913 0.08509 0.08593 0.09367 0.10174 Eigenvalues --- 0.10410 0.10694 0.10778 0.11028 0.13106 Eigenvalues --- 0.14431 0.14909 0.16371 0.25600 0.26200 Eigenvalues --- 0.26491 0.26774 0.26924 0.27554 0.27873 Eigenvalues --- 0.27968 0.28628 0.33776 0.34544 0.37195 Eigenvalues --- 0.43792 0.44123 0.48577 0.56952 0.75916 Eigenvalues --- 0.76954 Eigenvectors required to have negative eigenvalues: R4 R3 R1 D33 R6 1 0.74659 0.38813 -0.19988 0.15026 -0.13870 D44 D20 D36 D21 D45 1 -0.12826 0.12594 0.12410 0.12382 -0.12315 RFO step: Lambda0=9.481856203D-07 Lambda=-6.16007538D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01138932 RMS(Int)= 0.00003340 Iteration 2 RMS(Cart)= 0.00005691 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78041 -0.00013 0.00000 0.00099 0.00099 2.78140 R2 2.69539 -0.00002 0.00000 0.00009 0.00009 2.69547 R3 4.39562 0.00016 0.00000 0.00124 0.00124 4.39686 R4 3.62810 0.00020 0.00000 -0.00908 -0.00908 3.61901 R5 2.81111 -0.00001 0.00000 0.00052 0.00052 2.81163 R6 2.63150 -0.00002 0.00000 0.00148 0.00148 2.63299 R7 2.06292 0.00003 0.00000 0.00025 0.00025 2.06317 R8 2.80991 -0.00001 0.00000 0.00003 0.00003 2.80993 R9 2.53231 -0.00002 0.00000 -0.00013 -0.00013 2.53218 R10 2.79622 -0.00017 0.00000 -0.00084 -0.00084 2.79537 R11 2.53476 -0.00003 0.00000 0.00014 0.00014 2.53490 R12 2.62083 0.00008 0.00000 0.00147 0.00148 2.62230 R13 2.06071 -0.00002 0.00000 0.00002 0.00002 2.06073 R14 2.66558 -0.00018 0.00000 -0.00206 -0.00206 2.66352 R15 2.06052 0.00001 0.00000 0.00013 0.00013 2.06064 R16 2.04934 -0.00001 0.00000 -0.00013 -0.00013 2.04921 R17 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 R18 2.04383 0.00000 0.00000 0.00005 0.00005 2.04388 R19 2.04019 -0.00001 0.00000 -0.00007 -0.00007 2.04012 R20 2.04097 -0.00001 0.00000 -0.00001 -0.00001 2.04096 A1 2.28079 0.00003 0.00000 -0.00040 -0.00041 2.28038 A2 1.66940 -0.00001 0.00000 -0.00159 -0.00159 1.66781 A3 1.80095 0.00001 0.00000 0.00053 0.00053 1.80147 A4 2.09493 -0.00001 0.00000 0.00187 0.00186 2.09679 A5 1.63012 -0.00003 0.00000 0.00514 0.00514 1.63526 A6 1.67294 0.00003 0.00000 0.00128 0.00129 1.67423 A7 1.66790 0.00002 0.00000 0.00044 0.00044 1.66833 A8 2.08760 -0.00001 0.00000 -0.00225 -0.00228 2.08532 A9 2.04564 0.00001 0.00000 0.00034 0.00034 2.04598 A10 2.11131 -0.00001 0.00000 -0.00010 -0.00010 2.11121 A11 2.01038 -0.00003 0.00000 -0.00052 -0.00056 2.00982 A12 2.10668 0.00004 0.00000 -0.00010 -0.00009 2.10659 A13 2.16607 -0.00001 0.00000 0.00059 0.00061 2.16669 A14 2.01126 0.00004 0.00000 -0.00001 -0.00005 2.01121 A15 2.15330 -0.00004 0.00000 -0.00053 -0.00052 2.15279 A16 2.11850 0.00001 0.00000 0.00058 0.00060 2.11909 A17 1.55215 -0.00003 0.00000 -0.00304 -0.00304 1.54910 A18 1.67896 0.00003 0.00000 0.00104 0.00105 1.68001 A19 1.81044 0.00005 0.00000 0.00673 0.00673 1.81717 A20 2.08749 -0.00002 0.00000 0.00067 0.00066 2.08815 A21 2.02946 -0.00001 0.00000 -0.00066 -0.00065 2.02881 A22 2.10305 0.00001 0.00000 -0.00179 -0.00180 2.10125 A23 2.08902 0.00001 0.00000 0.00039 0.00038 2.08940 A24 2.10366 -0.00001 0.00000 -0.00099 -0.00098 2.10268 A25 2.08334 -0.00001 0.00000 0.00060 0.00061 2.08395 A26 2.05893 0.00002 0.00000 -0.00069 -0.00070 2.05824 A27 2.11139 -0.00001 0.00000 -0.00034 -0.00034 2.11105 A28 2.10128 0.00000 0.00000 0.00111 0.00112 2.10240 A29 2.15553 0.00000 0.00000 0.00016 0.00016 2.15569 A30 2.15411 -0.00001 0.00000 -0.00016 -0.00016 2.15395 A31 1.97354 0.00001 0.00000 0.00000 0.00000 1.97355 A32 2.15882 0.00000 0.00000 0.00006 0.00006 2.15888 A33 2.15196 0.00000 0.00000 -0.00007 -0.00007 2.15189 A34 1.97236 0.00001 0.00000 0.00000 0.00000 1.97237 D1 -1.84376 -0.00002 0.00000 0.00075 0.00075 -1.84301 D2 0.12474 0.00000 0.00000 -0.00025 -0.00025 0.12449 D3 -1.19129 -0.00003 0.00000 -0.00100 -0.00099 -1.19228 D4 0.89731 -0.00005 0.00000 -0.00064 -0.00064 0.89667 D5 3.05288 -0.00001 0.00000 -0.00021 -0.00019 3.05268 D6 1.14921 0.00000 0.00000 -0.00192 -0.00191 1.14730 D7 -3.04537 -0.00002 0.00000 -0.00155 -0.00156 -3.04693 D8 -0.88980 0.00001 0.00000 -0.00112 -0.00111 -0.89092 D9 0.97781 -0.00001 0.00000 -0.00137 -0.00139 0.97642 D10 -1.12081 0.00000 0.00000 -0.00004 -0.00005 -1.12085 D11 3.03332 0.00000 0.00000 -0.00025 -0.00025 3.03307 D12 -1.21888 -0.00001 0.00000 0.01057 0.01057 -1.20830 D13 1.93327 0.00000 0.00000 0.01358 0.01358 1.94685 D14 0.50375 0.00001 0.00000 0.01472 0.01472 0.51847 D15 -2.62729 0.00002 0.00000 0.01773 0.01773 -2.60956 D16 -2.92986 -0.00001 0.00000 0.00732 0.00732 -2.92255 D17 0.22228 0.00000 0.00000 0.01032 0.01032 0.23260 D18 1.16757 0.00000 0.00000 0.00174 0.00174 1.16931 D19 -1.81169 -0.00001 0.00000 0.00105 0.00105 -1.81065 D20 -0.53037 0.00002 0.00000 -0.00459 -0.00459 -0.53496 D21 2.77355 0.00001 0.00000 -0.00529 -0.00528 2.76827 D22 2.91445 0.00004 0.00000 0.00304 0.00304 2.91750 D23 -0.06481 0.00002 0.00000 0.00235 0.00235 -0.06246 D24 -0.00258 -0.00002 0.00000 -0.01642 -0.01642 -0.01900 D25 -3.12696 0.00000 0.00000 -0.01892 -0.01892 3.13731 D26 3.12805 -0.00003 0.00000 -0.01955 -0.01955 3.10850 D27 0.00368 -0.00001 0.00000 -0.02205 -0.02205 -0.01837 D28 -0.02002 -0.00001 0.00000 -0.00280 -0.00280 -0.02282 D29 3.12389 -0.00001 0.00000 -0.00317 -0.00317 3.12073 D30 3.13310 0.00001 0.00000 0.00049 0.00050 3.13360 D31 -0.00617 0.00000 0.00000 0.00013 0.00013 -0.00604 D32 1.20148 0.00004 0.00000 0.00925 0.00925 1.21073 D33 -0.48315 0.00003 0.00000 0.00975 0.00975 -0.47340 D34 3.03070 0.00008 0.00000 0.01518 0.01518 3.04588 D35 -1.95695 0.00002 0.00000 0.01169 0.01169 -1.94526 D36 2.64160 0.00001 0.00000 0.01219 0.01219 2.65379 D37 -0.12773 0.00006 0.00000 0.01762 0.01762 -0.11012 D38 -0.00739 -0.00001 0.00000 0.00003 0.00003 -0.00736 D39 -3.13895 -0.00001 0.00000 0.00048 0.00048 -3.13847 D40 -3.13075 0.00001 0.00000 -0.00261 -0.00261 -3.13336 D41 0.02089 0.00001 0.00000 -0.00216 -0.00216 0.01872 D42 -1.11935 0.00003 0.00000 0.00347 0.00347 -1.11587 D43 1.89311 0.00002 0.00000 0.00358 0.00358 1.89668 D44 0.49158 0.00001 0.00000 0.00064 0.00064 0.49222 D45 -2.77915 0.00000 0.00000 0.00074 0.00074 -2.77841 D46 -3.03817 -0.00006 0.00000 -0.00475 -0.00474 -3.04291 D47 -0.02571 -0.00007 0.00000 -0.00464 -0.00464 -0.03035 D48 0.02485 -0.00003 0.00000 -0.00285 -0.00284 0.02201 D49 3.00509 -0.00002 0.00000 -0.00229 -0.00229 3.00280 D50 -2.98911 -0.00002 0.00000 -0.00283 -0.00283 -2.99194 D51 -0.00887 -0.00001 0.00000 -0.00228 -0.00227 -0.01115 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.033680 0.001800 NO RMS Displacement 0.011391 0.001200 NO Predicted change in Energy=-2.617990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764689 1.684785 -0.076307 2 8 0 -0.034087 0.714222 -0.842020 3 8 0 0.949448 3.087140 -0.260235 4 6 0 -1.678711 0.044121 -0.125234 5 6 0 -2.263763 1.400048 0.056084 6 6 0 -1.629759 2.225097 1.118326 7 6 0 -0.528207 1.567278 1.854554 8 6 0 -0.507354 0.184303 1.966614 9 6 0 -1.105703 -0.606856 0.965281 10 1 0 -1.967689 -0.508854 -1.021169 11 1 0 0.009450 2.187159 2.572780 12 1 0 0.069394 -0.297901 2.756494 13 1 0 -0.986583 -1.684668 0.971931 14 6 0 -3.298256 1.804555 -0.693397 15 1 0 -3.746753 1.198945 -1.467877 16 1 0 -3.769067 2.772343 -0.586029 17 6 0 -2.023427 3.472221 1.416812 18 1 0 -2.826808 3.984352 0.909065 19 1 0 -1.560493 4.071793 2.186664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471853 0.000000 3 O 1.426383 2.633735 0.000000 4 C 2.943530 1.915099 4.023109 0.000000 5 C 3.044688 2.499680 3.642947 1.487851 0.000000 6 C 2.729921 2.944804 3.048911 2.511074 1.486952 7 C 2.326718 2.871127 2.994292 2.750131 2.504918 8 C 2.836029 2.897105 3.937968 2.401573 2.865856 9 C 3.136062 2.481923 4.401266 1.393317 2.489057 10 H 3.629146 2.294956 4.692535 1.091783 2.211796 11 H 2.800076 3.719180 3.117617 3.836896 3.481494 12 H 3.526931 3.739573 4.618837 3.387802 3.952071 13 H 3.939412 3.154733 5.294960 2.161371 3.461999 14 C 4.111285 3.444664 4.458211 2.458630 1.339972 15 H 4.746116 3.796122 5.203652 2.722703 2.135922 16 H 4.690154 4.272174 4.740214 3.467725 2.135754 17 C 3.632894 4.082444 3.434932 3.774731 2.490630 18 H 4.376965 4.643204 4.053686 4.232413 2.779069 19 H 4.028066 4.772434 3.640970 4.645534 3.488865 6 7 8 9 10 6 C 0.000000 7 C 1.479248 0.000000 8 C 2.478755 1.387664 0.000000 9 C 2.884097 2.418918 1.409475 0.000000 10 H 3.487997 3.827821 3.397042 2.167628 0.000000 11 H 2.191776 1.090494 2.155448 3.410885 4.908567 12 H 3.454886 2.156273 1.090445 2.164428 4.297086 13 H 3.965018 3.400630 2.170739 1.084395 2.513475 14 C 2.498616 3.771144 4.182106 3.656967 2.688810 15 H 3.496155 4.640394 4.828969 4.019493 2.506231 16 H 2.789434 4.232234 4.883924 4.573736 3.768363 17 C 1.341412 2.460916 3.662125 4.205349 4.668598 18 H 2.138153 3.466953 4.575877 4.903525 4.965158 19 H 2.134579 2.729195 4.033622 4.856785 5.606989 11 12 13 14 15 11 H 0.000000 12 H 2.492562 0.000000 13 H 4.306488 2.494569 0.000000 14 C 4.664249 5.259576 4.504645 0.000000 15 H 5.604689 5.886327 4.678293 1.080617 0.000000 16 H 4.959608 5.944127 5.480365 1.081575 1.803812 17 C 2.668377 4.515359 5.278870 2.976454 4.056978 18 H 3.747294 5.489870 5.960551 2.746210 3.775533 19 H 2.483074 4.698454 5.911158 4.056469 5.136989 16 17 18 19 16 H 0.000000 17 C 2.747446 0.000000 18 H 2.142924 1.079587 0.000000 19 H 3.775473 1.080031 1.800960 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 16 0 -1.621230 -0.117725 -0.437524 2 8 0 -0.792268 0.818132 -1.214277 3 8 0 -1.887699 -1.505326 -0.632784 4 6 0 0.906113 1.387923 -0.537193 5 6 0 1.420801 -0.000181 -0.388996 6 6 0 0.772609 -0.803731 0.681136 7 6 0 -0.270095 -0.096882 1.456576 8 6 0 -0.211930 1.283537 1.585691 9 6 0 0.400528 2.054370 0.577062 10 1 0 1.199689 1.936376 -1.434412 11 1 0 -0.820540 -0.696192 2.182533 12 1 0 -0.738949 1.785738 2.397551 13 1 0 0.340919 3.136883 0.600005 14 6 0 2.410090 -0.450285 -1.172728 15 1 0 2.869181 0.140392 -1.952515 16 1 0 2.829959 -1.443642 -1.090521 17 6 0 1.105534 -2.074360 0.953253 18 1 0 1.865042 -2.622592 0.416508 19 1 0 0.632235 -2.658160 1.728903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963739 1.1016630 0.9357288 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5584863020 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000124 0.001357 0.005944 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.953592097358E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000117046 0.000094265 0.000341554 2 8 -0.000323269 -0.000187026 0.000000904 3 8 0.000017280 -0.000006805 0.000004391 4 6 0.000127929 0.000073741 -0.000142477 5 6 -0.000006153 -0.000011253 -0.000041564 6 6 0.000006574 0.000042189 -0.000065218 7 6 0.000104809 -0.000084261 -0.000029417 8 6 0.000069893 0.000132280 0.000071505 9 6 0.000007823 -0.000051847 -0.000047020 10 1 0.000017061 0.000023553 0.000008433 11 1 0.000062800 0.000003131 -0.000109200 12 1 -0.000003353 -0.000001741 -0.000004775 13 1 0.000009248 -0.000006141 -0.000001429 14 6 0.000045226 0.000015107 0.000011125 15 1 0.000002121 -0.000000764 0.000000338 16 1 0.000006405 -0.000002585 -0.000000540 17 6 -0.000027754 -0.000028261 0.000004046 18 1 -0.000001676 -0.000004696 0.000000095 19 1 0.000002084 0.000001116 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341554 RMS 0.000083938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300478 RMS 0.000048685 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05505 0.00211 0.00763 0.01037 0.01138 Eigenvalues --- 0.01508 0.01656 0.01762 0.01902 0.01948 Eigenvalues --- 0.02293 0.02592 0.03023 0.03862 0.04389 Eigenvalues --- 0.04557 0.05030 0.06531 0.06764 0.07519 Eigenvalues --- 0.07918 0.08509 0.08593 0.09363 0.10173 Eigenvalues --- 0.10412 0.10694 0.10778 0.11056 0.13105 Eigenvalues --- 0.14422 0.14895 0.16362 0.25597 0.26200 Eigenvalues --- 0.26491 0.26773 0.26924 0.27553 0.27873 Eigenvalues --- 0.27968 0.28626 0.33765 0.34544 0.37191 Eigenvalues --- 0.43802 0.44121 0.48576 0.56949 0.75914 Eigenvalues --- 0.76949 Eigenvectors required to have negative eigenvalues: R4 R3 R1 R6 D20 1 0.76037 0.37638 -0.20034 -0.13979 0.13111 D33 D21 D44 D45 R12 1 0.13080 0.12963 -0.12327 -0.11977 -0.11659 RFO step: Lambda0=1.710526816D-06 Lambda=-2.67536102D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00432194 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78140 0.00016 0.00000 -0.00057 -0.00057 2.78083 R2 2.69547 -0.00001 0.00000 -0.00011 -0.00011 2.69536 R3 4.39686 -0.00030 0.00000 -0.00090 -0.00090 4.39595 R4 3.61901 -0.00028 0.00000 0.00473 0.00473 3.62374 R5 2.81163 -0.00002 0.00000 -0.00029 -0.00030 2.81133 R6 2.63299 0.00005 0.00000 -0.00078 -0.00078 2.63221 R7 2.06317 -0.00002 0.00000 -0.00012 -0.00012 2.06306 R8 2.80993 0.00001 0.00000 0.00004 0.00004 2.80997 R9 2.53218 -0.00004 0.00000 0.00002 0.00002 2.53220 R10 2.79537 0.00006 0.00000 0.00032 0.00032 2.79570 R11 2.53490 -0.00002 0.00000 -0.00007 -0.00007 2.53483 R12 2.62230 -0.00007 0.00000 -0.00076 -0.00076 2.62154 R13 2.06073 -0.00004 0.00000 -0.00009 -0.00009 2.06064 R14 2.66352 0.00011 0.00000 0.00097 0.00097 2.66449 R15 2.06064 0.00000 0.00000 -0.00004 -0.00004 2.06060 R16 2.04921 0.00001 0.00000 0.00007 0.00007 2.04928 R17 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R18 2.04388 -0.00001 0.00000 -0.00003 -0.00003 2.04385 R19 2.04012 0.00000 0.00000 0.00002 0.00002 2.04015 R20 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 A1 2.28038 -0.00001 0.00000 0.00051 0.00051 2.28090 A2 1.66781 0.00004 0.00000 0.00082 0.00082 1.66863 A3 1.80147 0.00000 0.00000 0.00002 0.00002 1.80149 A4 2.09679 -0.00001 0.00000 -0.00081 -0.00082 2.09597 A5 1.63526 -0.00002 0.00000 -0.00265 -0.00265 1.63261 A6 1.67423 -0.00001 0.00000 -0.00078 -0.00078 1.67345 A7 1.66833 0.00000 0.00000 0.00010 0.00010 1.66844 A8 2.08532 0.00000 0.00000 0.00107 0.00106 2.08638 A9 2.04598 0.00000 0.00000 -0.00018 -0.00018 2.04580 A10 2.11121 0.00002 0.00000 0.00011 0.00011 2.11132 A11 2.00982 0.00001 0.00000 0.00024 0.00024 2.01006 A12 2.10659 0.00002 0.00000 0.00016 0.00016 2.10675 A13 2.16669 -0.00003 0.00000 -0.00039 -0.00039 2.16630 A14 2.01121 0.00002 0.00000 0.00021 0.00020 2.01141 A15 2.15279 -0.00003 0.00000 -0.00001 -0.00001 2.15278 A16 2.11909 0.00002 0.00000 -0.00021 -0.00021 2.11888 A17 1.54910 -0.00004 0.00000 0.00065 0.00065 1.54975 A18 1.68001 0.00001 0.00000 -0.00023 -0.00023 1.67978 A19 1.81717 -0.00003 0.00000 -0.00255 -0.00255 1.81463 A20 2.08815 0.00000 0.00000 -0.00024 -0.00024 2.08790 A21 2.02881 0.00001 0.00000 0.00017 0.00017 2.02898 A22 2.10125 0.00000 0.00000 0.00087 0.00087 2.10212 A23 2.08940 -0.00001 0.00000 -0.00009 -0.00009 2.08931 A24 2.10268 0.00001 0.00000 0.00042 0.00043 2.10311 A25 2.08395 0.00000 0.00000 -0.00037 -0.00037 2.08358 A26 2.05824 0.00000 0.00000 0.00044 0.00044 2.05868 A27 2.11105 0.00000 0.00000 0.00012 0.00012 2.11117 A28 2.10240 0.00000 0.00000 -0.00060 -0.00060 2.10180 A29 2.15569 0.00000 0.00000 -0.00007 -0.00007 2.15562 A30 2.15395 0.00000 0.00000 0.00005 0.00005 2.15400 A31 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A32 2.15888 -0.00001 0.00000 -0.00005 -0.00005 2.15883 A33 2.15189 0.00000 0.00000 0.00004 0.00004 2.15193 A34 1.97237 0.00000 0.00000 0.00002 0.00002 1.97238 D1 -1.84301 -0.00001 0.00000 -0.00110 -0.00110 -1.84411 D2 0.12449 0.00002 0.00000 -0.00004 -0.00004 0.12445 D3 -1.19228 0.00001 0.00000 0.00038 0.00038 -1.19190 D4 0.89667 0.00001 0.00000 0.00020 0.00020 0.89687 D5 3.05268 0.00001 0.00000 0.00029 0.00029 3.05297 D6 1.14730 0.00002 0.00000 0.00129 0.00129 1.14859 D7 -3.04693 0.00002 0.00000 0.00111 0.00111 -3.04582 D8 -0.89092 0.00002 0.00000 0.00120 0.00120 -0.88971 D9 0.97642 0.00000 0.00000 0.00082 0.00082 0.97725 D10 -1.12085 0.00001 0.00000 0.00027 0.00026 -1.12059 D11 3.03307 0.00000 0.00000 0.00027 0.00027 3.03334 D12 -1.20830 0.00000 0.00000 -0.00403 -0.00403 -1.21233 D13 1.94685 -0.00001 0.00000 -0.00529 -0.00529 1.94156 D14 0.51847 -0.00003 0.00000 -0.00631 -0.00631 0.51215 D15 -2.60956 -0.00004 0.00000 -0.00758 -0.00758 -2.61714 D16 -2.92255 0.00001 0.00000 -0.00272 -0.00272 -2.92527 D17 0.23260 0.00000 0.00000 -0.00398 -0.00398 0.22862 D18 1.16931 -0.00001 0.00000 -0.00053 -0.00053 1.16878 D19 -1.81065 -0.00001 0.00000 -0.00021 -0.00021 -1.81085 D20 -0.53496 0.00002 0.00000 0.00282 0.00282 -0.53214 D21 2.76827 0.00003 0.00000 0.00314 0.00314 2.77141 D22 2.91750 -0.00001 0.00000 -0.00087 -0.00087 2.91662 D23 -0.06246 -0.00001 0.00000 -0.00055 -0.00055 -0.06301 D24 -0.01900 0.00000 0.00000 0.00615 0.00615 -0.01285 D25 3.13731 0.00000 0.00000 0.00740 0.00740 -3.13848 D26 3.10850 0.00001 0.00000 0.00747 0.00747 3.11597 D27 -0.01837 0.00001 0.00000 0.00871 0.00872 -0.00966 D28 -0.02282 0.00000 0.00000 0.00121 0.00121 -0.02162 D29 3.12073 0.00001 0.00000 0.00137 0.00137 3.12210 D30 3.13360 0.00000 0.00000 -0.00018 -0.00018 3.13342 D31 -0.00604 0.00000 0.00000 -0.00001 -0.00001 -0.00605 D32 1.21073 0.00000 0.00000 -0.00304 -0.00304 1.20769 D33 -0.47340 0.00001 0.00000 -0.00314 -0.00314 -0.47654 D34 3.04588 -0.00006 0.00000 -0.00555 -0.00555 3.04033 D35 -1.94526 0.00000 0.00000 -0.00426 -0.00426 -1.94953 D36 2.65379 0.00001 0.00000 -0.00436 -0.00436 2.64943 D37 -0.11012 -0.00006 0.00000 -0.00677 -0.00677 -0.11688 D38 -0.00736 0.00000 0.00000 -0.00010 -0.00010 -0.00747 D39 -3.13847 0.00000 0.00000 -0.00026 -0.00026 -3.13872 D40 -3.13336 0.00000 0.00000 0.00121 0.00121 -3.13215 D41 0.01872 0.00000 0.00000 0.00106 0.00106 0.01978 D42 -1.11587 0.00001 0.00000 -0.00107 -0.00107 -1.11694 D43 1.89668 0.00001 0.00000 -0.00144 -0.00144 1.89525 D44 0.49222 -0.00003 0.00000 -0.00048 -0.00048 0.49174 D45 -2.77841 -0.00003 0.00000 -0.00085 -0.00085 -2.77926 D46 -3.04291 0.00004 0.00000 0.00187 0.00187 -3.04104 D47 -0.03035 0.00004 0.00000 0.00150 0.00150 -0.02886 D48 0.02201 0.00000 0.00000 0.00045 0.00045 0.02246 D49 3.00280 0.00000 0.00000 0.00020 0.00020 3.00300 D50 -2.99194 0.00001 0.00000 0.00075 0.00075 -2.99118 D51 -0.01115 0.00000 0.00000 0.00050 0.00050 -0.01064 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.013807 0.001800 NO RMS Displacement 0.004322 0.001200 NO Predicted change in Energy=-4.824055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762936 1.683773 -0.078615 2 8 0 -0.036045 0.712879 -0.843113 3 8 0 0.948472 3.085861 -0.263339 4 6 0 -1.681779 0.042536 -0.122423 5 6 0 -2.263616 1.400043 0.056114 6 6 0 -1.630379 2.224655 1.119180 7 6 0 -0.526882 1.567949 1.853830 8 6 0 -0.505451 0.185472 1.966914 9 6 0 -1.106405 -0.606798 0.967299 10 1 0 -1.972050 -0.511359 -1.017297 11 1 0 0.013560 2.189211 2.568689 12 1 0 0.073520 -0.296393 2.755346 13 1 0 -0.986870 -1.684596 0.975064 14 6 0 -3.294161 1.807337 -0.697306 15 1 0 -3.742226 1.202315 -1.472503 16 1 0 -3.761761 2.776984 -0.592848 17 6 0 -2.027081 3.470023 1.420802 18 1 0 -2.832566 3.980957 0.915159 19 1 0 -1.564894 4.069235 2.191387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471551 0.000000 3 O 1.426323 2.633715 0.000000 4 C 2.944862 1.917602 4.024912 0.000000 5 C 3.042806 2.498574 3.641640 1.487694 0.000000 6 C 2.730426 2.945838 3.050166 2.511148 1.486971 7 C 2.326239 2.871509 2.993849 2.750681 2.505238 8 C 2.835119 2.897370 3.937027 2.401980 2.866615 9 C 3.136094 2.482903 4.401446 1.392905 2.489338 10 H 3.630411 2.297219 4.694455 1.091722 2.211488 11 H 2.797365 3.717850 3.114229 3.837248 3.481572 12 H 3.525292 3.738922 4.617103 3.387846 3.952967 13 H 3.939286 3.155586 5.294946 2.161101 3.462592 14 C 4.105860 3.440119 4.452291 2.458616 1.339983 15 H 4.740381 3.790970 5.197352 2.722727 2.135897 16 H 4.683207 4.266628 4.731837 3.467683 2.135780 17 C 3.636363 4.085508 3.440615 3.774712 2.490610 18 H 4.380899 4.646760 4.060333 4.232263 2.778989 19 H 4.032634 4.776055 3.648248 4.645610 3.488867 6 7 8 9 10 6 C 0.000000 7 C 1.479419 0.000000 8 C 2.478383 1.387260 0.000000 9 C 2.883529 2.418947 1.409988 0.000000 10 H 3.488130 3.828238 3.397352 2.167273 0.000000 11 H 2.192001 1.090444 2.155568 3.411222 4.908668 12 H 3.454851 2.156150 1.090425 2.164644 4.296906 13 H 3.964482 3.400421 2.170872 1.084434 2.513278 14 C 2.498388 3.771397 4.183948 3.658584 2.688257 15 H 3.495983 4.640756 4.831177 4.021576 2.505477 16 H 2.789067 4.232309 4.885884 4.575473 3.767814 17 C 1.341376 2.460894 3.660857 4.204019 4.668915 18 H 2.138101 3.466971 4.574643 4.902025 4.965459 19 H 2.134571 2.729075 4.031926 4.855295 5.607431 11 12 13 14 15 11 H 0.000000 12 H 2.493323 0.000000 13 H 4.306609 2.494181 0.000000 14 C 4.664072 5.261916 4.507106 0.000000 15 H 5.604563 5.889036 4.681541 1.080622 0.000000 16 H 4.959218 5.946883 5.483070 1.081561 1.803817 17 C 2.668771 4.514357 5.277387 2.975970 4.056530 18 H 3.747659 5.488838 5.958915 2.745494 3.774819 19 H 2.483620 4.696931 5.909326 4.055995 5.136545 16 17 18 19 16 H 0.000000 17 C 2.746672 0.000000 18 H 2.141738 1.079599 0.000000 19 H 3.774666 1.080034 1.800984 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 16 0 -1.620124 -0.123387 -0.437481 2 8 0 -0.795257 0.815278 -1.214632 3 8 0 -1.882487 -1.511781 -0.632234 4 6 0 0.903028 1.391936 -0.536038 5 6 0 1.419627 0.004463 -0.390167 6 6 0 0.776448 -0.800332 0.682077 7 6 0 -0.270005 -0.097779 1.456697 8 6 0 -0.217352 1.282454 1.585818 9 6 0 0.393805 2.055786 0.577596 10 1 0 1.194914 1.941677 -1.432945 11 1 0 -0.820348 -0.699799 2.180411 12 1 0 -0.747561 1.783071 2.396551 13 1 0 0.329851 3.138080 0.600980 14 6 0 2.405466 -0.445076 -1.178578 15 1 0 2.860994 0.146186 -1.960018 16 1 0 2.825701 -1.438476 -1.098998 17 6 0 1.117579 -2.067975 0.957760 18 1 0 1.880706 -2.612719 0.422573 19 1 0 0.648115 -2.652659 1.735078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954586 1.1016495 0.9364585 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5558987873 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000235 -0.000341 -0.001776 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.953541866107E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032021 0.000015215 0.000047266 2 8 -0.000024627 -0.000021569 -0.000011923 3 8 0.000010799 0.000002672 -0.000003126 4 6 0.000005483 0.000001041 -0.000008500 5 6 -0.000005647 0.000002758 0.000002061 6 6 0.000022953 0.000002099 -0.000009430 7 6 -0.000003157 0.000014741 -0.000010968 8 6 0.000005965 -0.000015188 -0.000003363 9 6 0.000007074 0.000000363 0.000007702 10 1 0.000003235 0.000002353 0.000000273 11 1 0.000003311 -0.000000977 -0.000008062 12 1 -0.000000501 -0.000001447 -0.000000253 13 1 0.000003233 0.000000152 -0.000001092 14 6 0.000004207 -0.000001193 -0.000001746 15 1 0.000000277 -0.000000069 -0.000000401 16 1 -0.000000112 0.000000551 0.000000203 17 6 -0.000000088 -0.000001632 0.000001444 18 1 -0.000000618 0.000000086 0.000000161 19 1 0.000000234 0.000000043 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047266 RMS 0.000010658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036646 RMS 0.000005812 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05385 0.00208 0.00767 0.01036 0.01139 Eigenvalues --- 0.01511 0.01641 0.01762 0.01902 0.01948 Eigenvalues --- 0.02286 0.02593 0.03022 0.03865 0.04388 Eigenvalues --- 0.04557 0.05028 0.06510 0.06736 0.07482 Eigenvalues --- 0.07910 0.08509 0.08593 0.09364 0.10172 Eigenvalues --- 0.10410 0.10694 0.10778 0.11024 0.13105 Eigenvalues --- 0.14423 0.14900 0.16357 0.25598 0.26200 Eigenvalues --- 0.26490 0.26773 0.26924 0.27553 0.27873 Eigenvalues --- 0.27968 0.28627 0.33765 0.34544 0.37194 Eigenvalues --- 0.43799 0.44122 0.48576 0.56944 0.75915 Eigenvalues --- 0.76947 Eigenvectors required to have negative eigenvalues: R4 R3 R1 R6 D33 1 0.75238 0.38577 -0.19982 -0.13947 0.13739 D20 D44 D21 D45 R12 1 0.12836 -0.12828 0.12695 -0.12238 -0.11734 RFO step: Lambda0=1.549330668D-08 Lambda=-3.67035834D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016477 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78083 0.00002 0.00000 -0.00002 -0.00002 2.78081 R2 2.69536 0.00000 0.00000 -0.00001 -0.00001 2.69535 R3 4.39595 -0.00004 0.00000 -0.00025 -0.00025 4.39571 R4 3.62374 -0.00002 0.00000 0.00044 0.00044 3.62418 R5 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R6 2.63221 0.00001 0.00000 -0.00005 -0.00005 2.63216 R7 2.06306 0.00000 0.00000 -0.00001 -0.00001 2.06304 R8 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.79570 -0.00001 0.00000 -0.00001 -0.00001 2.79568 R11 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R12 2.62154 0.00001 0.00000 0.00000 0.00000 2.62154 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.66449 0.00000 0.00000 0.00004 0.00004 2.66453 R15 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R16 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R20 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28090 0.00000 0.00000 0.00011 0.00011 2.28100 A2 1.66863 0.00001 0.00000 0.00010 0.00010 1.66872 A3 1.80149 0.00001 0.00000 0.00013 0.00013 1.80162 A4 2.09597 -0.00001 0.00000 -0.00010 -0.00010 2.09587 A5 1.63261 -0.00001 0.00000 -0.00023 -0.00023 1.63238 A6 1.67345 0.00000 0.00000 -0.00006 -0.00006 1.67339 A7 1.66844 0.00000 0.00000 -0.00002 -0.00002 1.66841 A8 2.08638 0.00000 0.00000 0.00009 0.00009 2.08647 A9 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A10 2.11132 0.00000 0.00000 0.00001 0.00001 2.11133 A11 2.01006 0.00000 0.00000 0.00001 0.00001 2.01008 A12 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10675 A13 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A14 2.01141 0.00000 0.00000 0.00001 0.00001 2.01142 A15 2.15278 0.00000 0.00000 0.00000 0.00000 2.15278 A16 2.11888 0.00000 0.00000 -0.00002 -0.00002 2.11887 A17 1.54975 -0.00001 0.00000 -0.00005 -0.00005 1.54970 A18 1.67978 0.00000 0.00000 0.00001 0.00001 1.67979 A19 1.81463 0.00000 0.00000 -0.00009 -0.00009 1.81454 A20 2.08790 0.00000 0.00000 0.00004 0.00004 2.08794 A21 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A22 2.10212 0.00000 0.00000 -0.00001 -0.00001 2.10211 A23 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08929 A24 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A25 2.08358 0.00000 0.00000 -0.00001 -0.00001 2.08357 A26 2.05868 0.00000 0.00000 0.00003 0.00003 2.05871 A27 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A28 2.10180 0.00000 0.00000 -0.00004 -0.00004 2.10177 A29 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A30 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A31 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A32 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A33 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84411 -0.00001 0.00000 -0.00043 -0.00043 -1.84454 D2 0.12445 0.00000 0.00000 -0.00010 -0.00010 0.12435 D3 -1.19190 0.00000 0.00000 0.00003 0.00003 -1.19187 D4 0.89687 0.00000 0.00000 0.00007 0.00007 0.89694 D5 3.05297 0.00000 0.00000 0.00004 0.00004 3.05302 D6 1.14859 0.00000 0.00000 0.00024 0.00024 1.14883 D7 -3.04582 0.00000 0.00000 0.00027 0.00027 -3.04554 D8 -0.88971 0.00000 0.00000 0.00025 0.00025 -0.88947 D9 0.97725 0.00000 0.00000 0.00015 0.00015 0.97740 D10 -1.12059 0.00000 0.00000 0.00010 0.00010 -1.12049 D11 3.03334 0.00000 0.00000 0.00011 0.00011 3.03345 D12 -1.21233 0.00000 0.00000 -0.00012 -0.00012 -1.21245 D13 1.94156 0.00000 0.00000 -0.00028 -0.00028 1.94128 D14 0.51215 0.00000 0.00000 -0.00031 -0.00031 0.51184 D15 -2.61714 0.00000 0.00000 -0.00047 -0.00047 -2.61761 D16 -2.92527 0.00000 0.00000 0.00003 0.00003 -2.92524 D17 0.22862 0.00000 0.00000 -0.00013 -0.00013 0.22849 D18 1.16878 0.00000 0.00000 0.00000 0.00000 1.16878 D19 -1.81085 0.00000 0.00000 0.00003 0.00003 -1.81083 D20 -0.53214 0.00001 0.00000 0.00029 0.00029 -0.53185 D21 2.77141 0.00001 0.00000 0.00031 0.00031 2.77173 D22 2.91662 0.00000 0.00000 -0.00006 -0.00006 2.91656 D23 -0.06301 0.00000 0.00000 -0.00004 -0.00004 -0.06305 D24 -0.01285 0.00000 0.00000 0.00014 0.00014 -0.01270 D25 -3.13848 0.00000 0.00000 0.00024 0.00024 -3.13824 D26 3.11597 0.00000 0.00000 0.00031 0.00031 3.11628 D27 -0.00966 0.00000 0.00000 0.00041 0.00041 -0.00925 D28 -0.02162 0.00000 0.00000 0.00011 0.00011 -0.02151 D29 3.12210 0.00000 0.00000 0.00011 0.00011 3.12220 D30 3.13342 0.00000 0.00000 -0.00006 -0.00006 3.13336 D31 -0.00605 0.00000 0.00000 -0.00007 -0.00007 -0.00612 D32 1.20769 0.00000 0.00000 0.00004 0.00004 1.20772 D33 -0.47654 0.00001 0.00000 0.00005 0.00005 -0.47649 D34 3.04033 0.00000 0.00000 -0.00009 -0.00009 3.04024 D35 -1.94953 0.00000 0.00000 -0.00006 -0.00006 -1.94959 D36 2.64943 0.00000 0.00000 -0.00005 -0.00005 2.64939 D37 -0.11688 0.00000 0.00000 -0.00018 -0.00018 -0.11707 D38 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D39 -3.13872 0.00000 0.00000 -0.00002 -0.00002 -3.13875 D40 -3.13215 0.00000 0.00000 0.00008 0.00008 -3.13207 D41 0.01978 0.00000 0.00000 0.00008 0.00008 0.01986 D42 -1.11694 0.00000 0.00000 -0.00004 -0.00004 -1.11698 D43 1.89525 0.00000 0.00000 -0.00005 -0.00005 1.89520 D44 0.49174 -0.00001 0.00000 -0.00009 -0.00009 0.49165 D45 -2.77926 -0.00001 0.00000 -0.00010 -0.00010 -2.77936 D46 -3.04104 0.00000 0.00000 0.00006 0.00006 -3.04099 D47 -0.02886 0.00000 0.00000 0.00005 0.00005 -0.02881 D48 0.02246 0.00000 0.00000 -0.00008 -0.00008 0.02238 D49 3.00300 0.00000 0.00000 -0.00011 -0.00011 3.00289 D50 -2.99118 0.00000 0.00000 -0.00008 -0.00008 -2.99126 D51 -0.01064 0.00000 0.00000 -0.00010 -0.00010 -0.01074 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.060517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4716 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4263 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3262 -DE/DX = 0.0 ! ! R4 R(2,4) 1.9176 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3929 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0917 -DE/DX = 0.0 ! ! R8 R(5,6) 1.487 -DE/DX = 0.0 ! ! R9 R(5,14) 1.34 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4794 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3414 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3873 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0904 -DE/DX = 0.0 ! ! R14 R(8,9) 1.41 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0844 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0796 -DE/DX = 0.0 ! ! R20 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6857 -DE/DX = 0.0 ! ! A2 A(2,1,7) 95.6053 -DE/DX = 0.0 ! ! A3 A(3,1,7) 103.2179 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.0904 -DE/DX = 0.0 ! ! A5 A(2,4,5) 93.5415 -DE/DX = 0.0 ! ! A6 A(2,4,9) 95.8817 -DE/DX = 0.0 ! ! A7 A(2,4,10) 95.5943 -DE/DX = 0.0 ! ! A8 A(5,4,9) 119.5408 -DE/DX = 0.0 ! ! A9 A(5,4,10) 117.2159 -DE/DX = 0.0 ! ! A10 A(9,4,10) 120.9699 -DE/DX = 0.0 ! ! A11 A(4,5,6) 115.168 -DE/DX = 0.0 ! ! A12 A(4,5,14) 120.708 -DE/DX = 0.0 ! ! A13 A(6,5,14) 124.1199 -DE/DX = 0.0 ! ! A14 A(5,6,7) 115.2454 -DE/DX = 0.0 ! ! A15 A(5,6,17) 123.345 -DE/DX = 0.0 ! ! A16 A(7,6,17) 121.4031 -DE/DX = 0.0 ! ! A17 A(1,7,6) 88.7942 -DE/DX = 0.0 ! ! A18 A(1,7,8) 96.2444 -DE/DX = 0.0 ! ! A19 A(1,7,11) 103.9704 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.628 -DE/DX = 0.0 ! ! A21 A(6,7,11) 116.252 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4425 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.7084 -DE/DX = 0.0 ! ! A24 A(7,8,12) 120.4991 -DE/DX = 0.0 ! ! A25 A(9,8,12) 119.3803 -DE/DX = 0.0 ! ! A26 A(4,9,8) 117.9536 -DE/DX = 0.0 ! ! A27 A(4,9,13) 120.9609 -DE/DX = 0.0 ! ! A28 A(8,9,13) 120.4245 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.5078 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.415 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A32 A(6,17,18) 123.6918 -DE/DX = 0.0 ! ! A33 A(6,17,19) 123.2966 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0093 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -105.66 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 7.1304 -DE/DX = 0.0 ! ! D3 D(2,1,7,6) -68.2909 -DE/DX = 0.0 ! ! D4 D(2,1,7,8) 51.387 -DE/DX = 0.0 ! ! D5 D(2,1,7,11) 174.9226 -DE/DX = 0.0 ! ! D6 D(3,1,7,6) 65.8096 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -174.5125 -DE/DX = 0.0 ! ! D8 D(3,1,7,11) -50.9769 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 55.9921 -DE/DX = 0.0 ! ! D10 D(1,2,4,9) -64.205 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) 173.7978 -DE/DX = 0.0 ! ! D12 D(2,4,5,6) -69.4616 -DE/DX = 0.0 ! ! D13 D(2,4,5,14) 111.2431 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) 29.3442 -DE/DX = 0.0 ! ! D15 D(9,4,5,14) -149.9511 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -167.6054 -DE/DX = 0.0 ! ! D17 D(10,4,5,14) 13.0992 -DE/DX = 0.0 ! ! D18 D(2,4,9,8) 66.9663 -DE/DX = 0.0 ! ! D19 D(2,4,9,13) -103.7542 -DE/DX = 0.0 ! ! D20 D(5,4,9,8) -30.4893 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) 158.7902 -DE/DX = 0.0 ! ! D22 D(10,4,9,8) 167.1101 -DE/DX = 0.0 ! ! D23 D(10,4,9,13) -3.6103 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -0.7361 -DE/DX = 0.0 ! ! D25 D(4,5,6,17) -179.8216 -DE/DX = 0.0 ! ! D26 D(14,5,6,7) 178.5321 -DE/DX = 0.0 ! ! D27 D(14,5,6,17) -0.5534 -DE/DX = 0.0 ! ! D28 D(4,5,14,15) -1.2387 -DE/DX = 0.0 ! ! D29 D(4,5,14,16) 178.8831 -DE/DX = 0.0 ! ! D30 D(6,5,14,15) 179.5317 -DE/DX = 0.0 ! ! D31 D(6,5,14,16) -0.3466 -DE/DX = 0.0 ! ! D32 D(5,6,7,1) 69.1954 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -27.3036 -DE/DX = 0.0 ! ! D34 D(5,6,7,11) 174.1981 -DE/DX = 0.0 ! ! D35 D(17,6,7,1) -111.6996 -DE/DX = 0.0 ! ! D36 D(17,6,7,8) 151.8013 -DE/DX = 0.0 ! ! D37 D(17,6,7,11) -6.6969 -DE/DX = 0.0 ! ! D38 D(5,6,17,18) -0.4279 -DE/DX = 0.0 ! ! D39 D(5,6,17,19) -179.8357 -DE/DX = 0.0 ! ! D40 D(7,6,17,18) -179.4587 -DE/DX = 0.0 ! ! D41 D(7,6,17,19) 1.1335 -DE/DX = 0.0 ! ! D42 D(1,7,8,9) -63.996 -DE/DX = 0.0 ! ! D43 D(1,7,8,12) 108.5897 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 28.1747 -DE/DX = 0.0 ! ! D45 D(6,7,8,12) -159.2396 -DE/DX = 0.0 ! ! D46 D(11,7,8,9) -174.239 -DE/DX = 0.0 ! ! D47 D(11,7,8,12) -1.6533 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 1.2869 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) 172.0593 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) -171.3822 -DE/DX = 0.0 ! ! D51 D(12,8,9,13) -0.6098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762936 1.683773 -0.078615 2 8 0 -0.036045 0.712879 -0.843113 3 8 0 0.948472 3.085861 -0.263339 4 6 0 -1.681779 0.042536 -0.122423 5 6 0 -2.263616 1.400043 0.056114 6 6 0 -1.630379 2.224655 1.119180 7 6 0 -0.526882 1.567949 1.853830 8 6 0 -0.505451 0.185472 1.966914 9 6 0 -1.106405 -0.606798 0.967299 10 1 0 -1.972050 -0.511359 -1.017297 11 1 0 0.013560 2.189211 2.568689 12 1 0 0.073520 -0.296393 2.755346 13 1 0 -0.986870 -1.684596 0.975064 14 6 0 -3.294161 1.807337 -0.697306 15 1 0 -3.742226 1.202315 -1.472503 16 1 0 -3.761761 2.776984 -0.592848 17 6 0 -2.027081 3.470023 1.420802 18 1 0 -2.832566 3.980957 0.915159 19 1 0 -1.564894 4.069235 2.191387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471551 0.000000 3 O 1.426323 2.633715 0.000000 4 C 2.944862 1.917602 4.024912 0.000000 5 C 3.042806 2.498574 3.641640 1.487694 0.000000 6 C 2.730426 2.945838 3.050166 2.511148 1.486971 7 C 2.326239 2.871509 2.993849 2.750681 2.505238 8 C 2.835119 2.897370 3.937027 2.401980 2.866615 9 C 3.136094 2.482903 4.401446 1.392905 2.489338 10 H 3.630411 2.297219 4.694455 1.091722 2.211488 11 H 2.797365 3.717850 3.114229 3.837248 3.481572 12 H 3.525292 3.738922 4.617103 3.387846 3.952967 13 H 3.939286 3.155586 5.294946 2.161101 3.462592 14 C 4.105860 3.440119 4.452291 2.458616 1.339983 15 H 4.740381 3.790970 5.197352 2.722727 2.135897 16 H 4.683207 4.266628 4.731837 3.467683 2.135780 17 C 3.636363 4.085508 3.440615 3.774712 2.490610 18 H 4.380899 4.646760 4.060333 4.232263 2.778989 19 H 4.032634 4.776055 3.648248 4.645610 3.488867 6 7 8 9 10 6 C 0.000000 7 C 1.479419 0.000000 8 C 2.478383 1.387260 0.000000 9 C 2.883529 2.418947 1.409988 0.000000 10 H 3.488130 3.828238 3.397352 2.167273 0.000000 11 H 2.192001 1.090444 2.155568 3.411222 4.908668 12 H 3.454851 2.156150 1.090425 2.164644 4.296906 13 H 3.964482 3.400421 2.170872 1.084434 2.513278 14 C 2.498388 3.771397 4.183948 3.658584 2.688257 15 H 3.495983 4.640756 4.831177 4.021576 2.505477 16 H 2.789067 4.232309 4.885884 4.575473 3.767814 17 C 1.341376 2.460894 3.660857 4.204019 4.668915 18 H 2.138101 3.466971 4.574643 4.902025 4.965459 19 H 2.134571 2.729075 4.031926 4.855295 5.607431 11 12 13 14 15 11 H 0.000000 12 H 2.493323 0.000000 13 H 4.306609 2.494181 0.000000 14 C 4.664072 5.261916 4.507106 0.000000 15 H 5.604563 5.889036 4.681541 1.080622 0.000000 16 H 4.959218 5.946883 5.483070 1.081561 1.803817 17 C 2.668771 4.514357 5.277387 2.975970 4.056530 18 H 3.747659 5.488838 5.958915 2.745494 3.774819 19 H 2.483620 4.696931 5.909326 4.055995 5.136545 16 17 18 19 16 H 0.000000 17 C 2.746672 0.000000 18 H 2.141738 1.079599 0.000000 19 H 3.774666 1.080034 1.800984 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 16 0 -1.620124 -0.123387 -0.437481 2 8 0 -0.795257 0.815278 -1.214632 3 8 0 -1.882487 -1.511781 -0.632234 4 6 0 0.903028 1.391936 -0.536038 5 6 0 1.419627 0.004463 -0.390167 6 6 0 0.776448 -0.800332 0.682077 7 6 0 -0.270005 -0.097779 1.456697 8 6 0 -0.217352 1.282454 1.585818 9 6 0 0.393805 2.055786 0.577596 10 1 0 1.194914 1.941677 -1.432945 11 1 0 -0.820348 -0.699799 2.180411 12 1 0 -0.747561 1.783071 2.396551 13 1 0 0.329851 3.138080 0.600980 14 6 0 2.405466 -0.445076 -1.178578 15 1 0 2.860994 0.146186 -1.960018 16 1 0 2.825701 -1.438476 -1.098998 17 6 0 1.117579 -2.067975 0.957760 18 1 0 1.880706 -2.612719 0.422573 19 1 0 0.648115 -2.652659 1.735078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954586 1.1016495 0.9364585 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16842 -1.10719 -1.07131 -1.01434 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52505 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43330 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36910 -0.35012 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02235 0.02841 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10157 0.13394 0.13875 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21975 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22843 0.23896 0.27500 0.28499 Alpha virt. eigenvalues -- 0.29039 0.29767 0.32656 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10719 -1.07131 -1.01434 -0.99005 1 1 S 1S 0.61123 0.09346 0.11892 -0.00071 -0.01375 2 1PX 0.10443 -0.14100 0.14517 -0.02201 -0.02973 3 1PY -0.13460 -0.27103 0.30302 -0.02929 -0.03423 4 1PZ -0.12867 -0.01761 -0.14961 0.05174 -0.03982 5 1D 0 -0.03979 -0.02146 0.01106 -0.00166 -0.00920 6 1D+1 -0.02005 0.00938 -0.03633 0.00885 -0.00191 7 1D-1 -0.01504 0.02117 -0.04638 0.00978 0.00683 8 1D+2 -0.05956 -0.04308 0.01941 -0.00414 -0.00795 9 1D-2 0.05828 0.00217 0.02867 -0.00223 0.00449 10 2 O 1S 0.37405 -0.27268 0.59732 -0.10083 0.01966 11 1PX -0.09383 -0.01980 -0.13295 0.02327 0.05904 12 1PY -0.16062 0.01285 -0.12038 0.03726 0.02319 13 1PZ 0.11539 -0.08208 0.09268 0.00981 0.00276 14 3 O 1S 0.47371 0.42955 -0.33883 0.05214 0.09465 15 1PX 0.07170 0.01575 -0.00624 -0.00254 -0.00489 16 1PY 0.25720 0.15230 -0.07584 0.01189 0.02035 17 1PZ 0.02073 0.02009 -0.03886 0.01027 -0.00905 18 4 C 1S 0.08534 -0.30696 -0.16302 0.07348 0.37935 19 1PX -0.02477 0.03345 -0.03796 -0.08473 0.03944 20 1PY -0.03190 0.05142 0.02827 0.11760 -0.01498 21 1PZ 0.02667 -0.07938 -0.05411 0.10507 0.00060 22 5 C 1S 0.09642 -0.29675 -0.24429 -0.34327 0.25800 23 1PX -0.03861 0.04826 -0.00093 -0.09993 0.08171 24 1PY 0.00440 -0.03578 0.00903 0.13121 0.13777 25 1PZ 0.01846 -0.03500 -0.02841 0.05448 -0.14814 26 6 C 1S 0.12203 -0.26233 -0.25372 -0.26366 -0.35637 27 1PX -0.03359 0.00495 -0.00987 -0.11119 0.06785 28 1PY 0.03007 -0.07158 -0.01766 0.11328 0.12603 29 1PZ -0.01254 0.01808 0.00650 0.07671 -0.13452 30 7 C 1S 0.13609 -0.25191 -0.18781 0.16745 -0.33901 31 1PX 0.00150 -0.06303 -0.05362 -0.03943 -0.04873 32 1PY 0.01140 -0.07128 -0.01118 0.16970 0.05824 33 1PZ -0.05513 0.04924 0.02276 0.03360 0.00313 34 8 C 1S 0.09748 -0.28307 -0.16291 0.39603 -0.11297 35 1PX 0.00429 -0.03996 -0.03124 0.01925 0.03158 36 1PY -0.03260 0.04334 0.03443 0.00733 0.12228 37 1PZ -0.03771 0.08733 0.03377 -0.06431 -0.04832 38 9 C 1S 0.07803 -0.28546 -0.14942 0.33854 0.18678 39 1PX -0.00905 0.00755 -0.01286 -0.05063 0.06061 40 1PY -0.04381 0.11365 0.05611 -0.06454 -0.01340 41 1PZ -0.00472 0.01956 -0.00358 0.05453 -0.11478 42 10 H 1S 0.02076 -0.09670 -0.05225 0.00663 0.17539 43 11 H 1S 0.04510 -0.06917 -0.06747 0.04976 -0.16007 44 12 H 1S 0.02570 -0.08307 -0.04975 0.15432 -0.04955 45 13 H 1S 0.01823 -0.08182 -0.04334 0.12601 0.07647 46 14 C 1S 0.02795 -0.12921 -0.14400 -0.36944 0.27116 47 1PX -0.01888 0.05785 0.04950 0.08636 -0.05895 48 1PY 0.00557 -0.02878 -0.01936 -0.01327 0.08015 49 1PZ 0.01251 -0.04591 -0.04695 -0.07873 0.02172 50 15 H 1S 0.00801 -0.04390 -0.04803 -0.13015 0.12839 51 16 H 1S 0.00937 -0.04276 -0.05452 -0.15695 0.07421 52 17 C 1S 0.04178 -0.10383 -0.14565 -0.28321 -0.36021 53 1PX -0.01342 0.01277 0.01492 -0.00347 0.05876 54 1PY 0.02796 -0.06514 -0.07020 -0.08496 -0.10814 55 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 56 18 H 1S 0.01221 -0.03656 -0.05408 -0.13035 -0.11571 57 19 H 1S 0.01453 -0.03217 -0.04941 -0.09146 -0.15501 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74856 -0.71658 1 1 S 1S 0.04865 -0.00904 -0.07817 0.48628 0.16497 2 1PX 0.00661 -0.04608 -0.00321 0.00166 -0.02102 3 1PY 0.02473 0.02004 -0.01877 0.05947 0.01554 4 1PZ 0.02889 -0.06760 0.04454 0.06961 -0.00788 5 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 6 1D+1 0.00058 -0.00780 0.00486 0.00259 -0.00358 7 1D-1 -0.00381 -0.00578 0.00431 -0.00638 0.00474 8 1D+2 0.00293 -0.01172 -0.00243 0.00999 0.00393 9 1D-2 -0.00061 0.00756 -0.00103 -0.00604 0.00179 10 2 O 1S -0.05036 0.05060 0.13620 -0.46260 -0.15573 11 1PX -0.06770 -0.08125 0.09733 -0.18357 -0.01968 12 1PY -0.04207 0.00059 0.08573 -0.16096 -0.08153 13 1PZ -0.00740 -0.02125 -0.03076 0.16082 0.04592 14 3 O 1S -0.05662 0.04159 0.08346 -0.46897 -0.14893 15 1PX -0.00089 -0.01636 -0.00746 0.04818 0.00590 16 1PY 0.00396 0.00394 -0.03599 0.22341 0.09502 17 1PZ 0.00641 -0.01891 0.01486 0.05228 0.00175 18 4 C 1S -0.33549 -0.18354 0.25063 0.03609 0.13538 19 1PX 0.05838 -0.05454 0.02289 0.03278 0.13175 20 1PY -0.12468 0.14168 0.12682 0.11892 -0.20564 21 1PZ -0.05987 0.06652 -0.16676 0.07619 -0.11331 22 5 C 1S 0.11450 -0.15045 -0.23551 -0.10153 0.18766 23 1PX 0.15817 0.17231 0.10635 0.04913 -0.04404 24 1PY -0.10550 -0.14094 0.17722 0.00814 0.17908 25 1PZ -0.11529 -0.08505 -0.21662 -0.03622 -0.06271 26 6 C 1S -0.14365 -0.12557 -0.21658 -0.03489 -0.20506 27 1PX -0.04420 0.13586 -0.14310 -0.08777 0.13452 28 1PY 0.15771 -0.24435 -0.14895 -0.02424 -0.07242 29 1PZ -0.02108 0.00190 0.22552 0.04811 -0.10416 30 7 C 1S 0.26468 -0.26047 0.27557 0.04597 -0.13659 31 1PX -0.06623 -0.04456 -0.12052 -0.06008 -0.12152 32 1PY 0.15821 0.10300 -0.05338 -0.10340 0.22548 33 1PZ 0.07085 0.06081 0.16311 -0.06800 0.08536 34 8 C 1S 0.29888 0.26210 -0.04286 -0.15152 0.21150 35 1PX -0.07636 0.01643 -0.08185 0.01031 -0.11087 36 1PY -0.13491 0.25079 -0.19093 -0.00737 -0.01528 37 1PZ 0.09298 -0.02094 0.09143 -0.08057 0.13666 38 9 C 1S -0.24205 0.32350 -0.10596 0.11428 -0.23697 39 1PX -0.09562 -0.09879 0.06952 0.05358 -0.02406 40 1PY -0.02700 0.08054 0.00930 0.05518 -0.13171 41 1PZ 0.19835 0.16183 -0.17866 -0.08851 0.07242 42 10 H 1S -0.14884 -0.07828 0.24034 0.01725 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4 C 1S 1.12765 19 1PX 0.80881 20 1PY 0.95526 21 1PZ 0.98540 22 5 C 1S 1.10026 23 1PX 0.97745 24 1PY 0.96962 25 1PZ 0.97456 26 6 C 1S 1.08380 27 1PX 0.94743 28 1PY 0.95043 29 1PZ 0.94870 30 7 C 1S 1.12058 31 1PX 1.08894 32 1PY 1.02308 33 1PZ 1.11329 34 8 C 1S 1.10802 35 1PX 0.94271 36 1PY 0.97484 37 1PZ 0.98003 38 9 C 1S 1.10374 39 1PX 1.13460 40 1PY 1.08363 41 1PZ 1.01791 42 10 H 1S 0.85683 43 11 H 1S 0.83224 44 12 H 1S 0.86340 45 13 H 1S 0.83327 46 14 C 1S 1.12366 47 1PX 1.02645 48 1PY 1.12475 49 1PZ 1.04500 50 15 H 1S 0.84341 51 16 H 1S 0.83887 52 17 C 1S 1.12163 53 1PX 1.09719 54 1PY 1.03472 55 1PZ 1.10449 56 18 H 1S 0.84105 57 19 H 1S 0.83899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830055 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.610814 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.612424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877126 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.930364 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.345895 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.005602 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.339877 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856834 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832235 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.833269 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319856 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838871 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358034 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841053 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838986 Mulliken charges: 1 1 S 1.169945 2 O -0.610814 3 O -0.612424 4 C 0.122874 5 C -0.021894 6 C 0.069636 7 C -0.345895 8 C -0.005602 9 C -0.339877 10 H 0.143166 11 H 0.167765 12 H 0.136597 13 H 0.166731 14 C -0.319856 15 H 0.156592 16 H 0.161129 17 C -0.358034 18 H 0.158947 19 H 0.161014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169945 2 O -0.610814 3 O -0.612424 4 C 0.266041 5 C -0.021894 6 C 0.069636 7 C -0.178130 8 C 0.130995 9 C -0.173146 14 C -0.002135 17 C -0.038073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6142 Y= 1.0783 Z= 1.4837 Tot= 1.9342 N-N= 3.495558987873D+02 E-N=-6.274458259249D+02 KE=-3.453927045123D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168421 -0.927387 2 O -1.107186 -1.027408 3 O -1.071306 -0.931008 4 O -1.014343 -1.021954 5 O -0.990046 -1.003301 6 O -0.899016 -0.909153 7 O -0.848090 -0.862476 8 O -0.772121 -0.773477 9 O -0.748559 -0.638216 10 O -0.716579 -0.719299 11 O -0.633573 -0.629356 12 O -0.607318 -0.580554 13 O -0.601204 -0.604214 14 O -0.586705 -0.497815 15 O -0.546553 -0.405680 16 O -0.539331 -0.465010 17 O -0.525055 -0.511733 18 O -0.518656 -0.434579 19 O -0.510335 -0.528871 20 O -0.490988 -0.485146 21 O -0.471882 -0.380334 22 O -0.454001 -0.435110 23 O -0.443491 -0.394778 24 O -0.433304 -0.382300 25 O -0.426180 -0.355300 26 O -0.402668 -0.386120 27 O -0.369103 -0.361208 28 O -0.350122 -0.281327 29 O -0.307678 -0.336523 30 V -0.030755 -0.282022 31 V -0.015060 -0.177701 32 V 0.022350 -0.141071 33 V 0.028410 -0.244748 34 V 0.044696 -0.247388 35 V 0.084172 -0.211929 36 V 0.101570 -0.068149 37 V 0.133939 -0.221184 38 V 0.138745 -0.224534 39 V 0.152082 -0.239693 40 V 0.166340 -0.180790 41 V 0.173052 -0.214234 42 V 0.188413 -0.249085 43 V 0.195941 -0.212901 44 V 0.208039 -0.210303 45 V 0.209867 -0.233788 46 V 0.211694 -0.217184 47 V 0.214694 -0.225400 48 V 0.219748 -0.241913 49 V 0.222784 -0.243502 50 V 0.227011 -0.244668 51 V 0.228429 -0.232236 52 V 0.238957 -0.253148 53 V 0.275004 -0.067964 54 V 0.284991 -0.126666 55 V 0.290393 -0.107163 56 V 0.297669 -0.108775 57 V 0.326557 -0.045340 Total kinetic energy from orbitals=-3.453927045123D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|LH3115|24-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|S,0.7629361803,1.683772 9762,-0.0786150838|O,-0.0360451451,0.7128792878,-0.8431132875|O,0.9484 723236,3.0858614354,-0.2633389851|C,-1.681779399,0.0425355108,-0.12242 31701|C,-2.2636156386,1.4000426282,0.0561143744|C,-1.6303794263,2.2246 548114,1.1191797965|C,-0.5268818798,1.5679485001,1.853829502|C,-0.5054 509563,0.1854718479,1.9669135539|C,-1.1064047781,-0.6067980052,0.96729 86792|H,-1.9720503246,-0.5113594915,-1.0172972762|H,0.0135600846,2.189 2105104,2.5686887543|H,0.0735199415,-0.2963928465,2.755345575|H,-0.986 8704111,-1.6845960157,0.9750635761|C,-3.2941613424,1.8073371484,-0.697 3058973|H,-3.7422257319,1.2023152166,-1.472503166|H,-3.7617606679,2.77 69835496,-0.5928482487|C,-2.0270810323,3.470022992,1.420802065|H,-2.83 25659932,3.9809569378,0.9151589642|H,-1.5648942234,4.0692353764,2.1913 872742||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=3.976e-00 9|RMSF=1.066e-005|Dipole=-0.2022177,-0.4425385,0.5851125|PG=C01 [X(C8H 8O2S1)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 15:59:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\TSOPT_afterfreeze_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.7629361803,1.6837729762,-0.0786150838 O,0,-0.0360451451,0.7128792878,-0.8431132875 O,0,0.9484723236,3.0858614354,-0.2633389851 C,0,-1.681779399,0.0425355108,-0.1224231701 C,0,-2.2636156386,1.4000426282,0.0561143744 C,0,-1.6303794263,2.2246548114,1.1191797965 C,0,-0.5268818798,1.5679485001,1.853829502 C,0,-0.5054509563,0.1854718479,1.9669135539 C,0,-1.1064047781,-0.6067980052,0.9672986792 H,0,-1.9720503246,-0.5113594915,-1.0172972762 H,0,0.0135600846,2.1892105104,2.5686887543 H,0,0.0735199415,-0.2963928465,2.755345575 H,0,-0.9868704111,-1.6845960157,0.9750635761 C,0,-3.2941613424,1.8073371484,-0.6973058973 H,0,-3.7422257319,1.2023152166,-1.472503166 H,0,-3.7617606679,2.7769835496,-0.5928482487 C,0,-2.0270810323,3.470022992,1.420802065 H,0,-2.8325659932,3.9809569378,0.9151589642 H,0,-1.5648942234,4.0692353764,2.1913872742 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4716 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4263 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.3262 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.9176 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.487 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.34 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4794 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.3414 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3873 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.41 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0844 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0796 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.6857 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 95.6053 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 103.2179 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.0904 calculate D2E/DX2 analytically ! ! A5 A(2,4,5) 93.5415 calculate D2E/DX2 analytically ! ! A6 A(2,4,9) 95.8817 calculate D2E/DX2 analytically ! ! A7 A(2,4,10) 95.5943 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 119.5408 calculate D2E/DX2 analytically ! ! A9 A(5,4,10) 117.2159 calculate D2E/DX2 analytically ! ! A10 A(9,4,10) 120.9699 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 115.168 calculate D2E/DX2 analytically ! ! A12 A(4,5,14) 120.708 calculate D2E/DX2 analytically ! ! A13 A(6,5,14) 124.1199 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 115.2454 calculate D2E/DX2 analytically ! ! A15 A(5,6,17) 123.345 calculate D2E/DX2 analytically ! ! A16 A(7,6,17) 121.4031 calculate D2E/DX2 analytically ! ! A17 A(1,7,6) 88.7942 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 96.2444 calculate D2E/DX2 analytically ! ! A19 A(1,7,11) 103.9704 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.628 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 116.252 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 120.4425 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.7084 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 120.4991 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 119.3803 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 117.9536 calculate D2E/DX2 analytically ! ! A27 A(4,9,13) 120.9609 calculate D2E/DX2 analytically ! ! A28 A(8,9,13) 120.4245 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 123.5078 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 123.415 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0771 calculate D2E/DX2 analytically ! ! A32 A(6,17,18) 123.6918 calculate D2E/DX2 analytically ! ! A33 A(6,17,19) 123.2966 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0093 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -105.66 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 7.1304 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,6) -68.2909 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,8) 51.387 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,11) 174.9226 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,6) 65.8096 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) -174.5125 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,11) -50.9769 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) 55.9921 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,9) -64.205 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,10) 173.7978 calculate D2E/DX2 analytically ! ! D12 D(2,4,5,6) -69.4616 calculate D2E/DX2 analytically ! ! D13 D(2,4,5,14) 111.2431 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,6) 29.3442 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,14) -149.9511 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,6) -167.6054 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,14) 13.0992 calculate D2E/DX2 analytically ! ! D18 D(2,4,9,8) 66.9663 calculate D2E/DX2 analytically ! ! D19 D(2,4,9,13) -103.7542 calculate D2E/DX2 analytically ! ! D20 D(5,4,9,8) -30.4893 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,13) 158.7902 calculate D2E/DX2 analytically ! ! D22 D(10,4,9,8) 167.1101 calculate D2E/DX2 analytically ! ! D23 D(10,4,9,13) -3.6103 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) -0.7361 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,17) -179.8216 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,7) 178.5321 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,17) -0.5534 calculate D2E/DX2 analytically ! ! D28 D(4,5,14,15) -1.2387 calculate D2E/DX2 analytically ! ! D29 D(4,5,14,16) 178.8831 calculate D2E/DX2 analytically ! ! D30 D(6,5,14,15) 179.5317 calculate D2E/DX2 analytically ! ! D31 D(6,5,14,16) -0.3466 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,1) 69.1954 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -27.3036 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,11) 174.1981 calculate D2E/DX2 analytically ! ! D35 D(17,6,7,1) -111.6996 calculate D2E/DX2 analytically ! ! D36 D(17,6,7,8) 151.8013 calculate D2E/DX2 analytically ! ! D37 D(17,6,7,11) -6.6969 calculate D2E/DX2 analytically ! ! D38 D(5,6,17,18) -0.4279 calculate D2E/DX2 analytically ! ! D39 D(5,6,17,19) -179.8357 calculate D2E/DX2 analytically ! ! D40 D(7,6,17,18) -179.4587 calculate D2E/DX2 analytically ! ! D41 D(7,6,17,19) 1.1335 calculate D2E/DX2 analytically ! ! D42 D(1,7,8,9) -63.996 calculate D2E/DX2 analytically ! ! D43 D(1,7,8,12) 108.5897 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) 28.1747 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,12) -159.2396 calculate D2E/DX2 analytically ! ! D46 D(11,7,8,9) -174.239 calculate D2E/DX2 analytically ! ! D47 D(11,7,8,12) -1.6533 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 1.2869 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,13) 172.0593 calculate D2E/DX2 analytically ! ! D50 D(12,8,9,4) -171.3822 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,13) -0.6098 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 16 0 0.762936 1.683773 -0.078615 2 8 0 -0.036045 0.712879 -0.843113 3 8 0 0.948472 3.085861 -0.263339 4 6 0 -1.681779 0.042536 -0.122423 5 6 0 -2.263616 1.400043 0.056114 6 6 0 -1.630379 2.224655 1.119180 7 6 0 -0.526882 1.567949 1.853830 8 6 0 -0.505451 0.185472 1.966914 9 6 0 -1.106405 -0.606798 0.967299 10 1 0 -1.972050 -0.511359 -1.017297 11 1 0 0.013560 2.189211 2.568689 12 1 0 0.073520 -0.296393 2.755346 13 1 0 -0.986870 -1.684596 0.975064 14 6 0 -3.294161 1.807337 -0.697306 15 1 0 -3.742226 1.202315 -1.472503 16 1 0 -3.761761 2.776984 -0.592848 17 6 0 -2.027081 3.470023 1.420802 18 1 0 -2.832566 3.980957 0.915159 19 1 0 -1.564894 4.069235 2.191387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471551 0.000000 3 O 1.426323 2.633715 0.000000 4 C 2.944862 1.917602 4.024912 0.000000 5 C 3.042806 2.498574 3.641640 1.487694 0.000000 6 C 2.730426 2.945838 3.050166 2.511148 1.486971 7 C 2.326239 2.871509 2.993849 2.750681 2.505238 8 C 2.835119 2.897370 3.937027 2.401980 2.866615 9 C 3.136094 2.482903 4.401446 1.392905 2.489338 10 H 3.630411 2.297219 4.694455 1.091722 2.211488 11 H 2.797365 3.717850 3.114229 3.837248 3.481572 12 H 3.525292 3.738922 4.617103 3.387846 3.952967 13 H 3.939286 3.155586 5.294946 2.161101 3.462592 14 C 4.105860 3.440119 4.452291 2.458616 1.339983 15 H 4.740381 3.790970 5.197352 2.722727 2.135897 16 H 4.683207 4.266628 4.731837 3.467683 2.135780 17 C 3.636363 4.085508 3.440615 3.774712 2.490610 18 H 4.380899 4.646760 4.060333 4.232263 2.778989 19 H 4.032634 4.776055 3.648248 4.645610 3.488867 6 7 8 9 10 6 C 0.000000 7 C 1.479419 0.000000 8 C 2.478383 1.387260 0.000000 9 C 2.883529 2.418947 1.409988 0.000000 10 H 3.488130 3.828238 3.397352 2.167273 0.000000 11 H 2.192001 1.090444 2.155568 3.411222 4.908668 12 H 3.454851 2.156150 1.090425 2.164644 4.296906 13 H 3.964482 3.400421 2.170872 1.084434 2.513278 14 C 2.498388 3.771397 4.183948 3.658584 2.688257 15 H 3.495983 4.640756 4.831177 4.021576 2.505477 16 H 2.789067 4.232309 4.885884 4.575473 3.767814 17 C 1.341376 2.460894 3.660857 4.204019 4.668915 18 H 2.138101 3.466971 4.574643 4.902025 4.965459 19 H 2.134571 2.729075 4.031926 4.855295 5.607431 11 12 13 14 15 11 H 0.000000 12 H 2.493323 0.000000 13 H 4.306609 2.494181 0.000000 14 C 4.664072 5.261916 4.507106 0.000000 15 H 5.604563 5.889036 4.681541 1.080622 0.000000 16 H 4.959218 5.946883 5.483070 1.081561 1.803817 17 C 2.668771 4.514357 5.277387 2.975970 4.056530 18 H 3.747659 5.488838 5.958915 2.745494 3.774819 19 H 2.483620 4.696931 5.909326 4.055995 5.136545 16 17 18 19 16 H 0.000000 17 C 2.746672 0.000000 18 H 2.141738 1.079599 0.000000 19 H 3.774666 1.080034 1.800984 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 16 0 -1.620124 -0.123387 -0.437481 2 8 0 -0.795257 0.815278 -1.214632 3 8 0 -1.882487 -1.511781 -0.632234 4 6 0 0.903028 1.391936 -0.536038 5 6 0 1.419627 0.004463 -0.390167 6 6 0 0.776448 -0.800332 0.682077 7 6 0 -0.270005 -0.097779 1.456697 8 6 0 -0.217352 1.282454 1.585818 9 6 0 0.393805 2.055786 0.577596 10 1 0 1.194914 1.941677 -1.432945 11 1 0 -0.820348 -0.699799 2.180411 12 1 0 -0.747561 1.783071 2.396551 13 1 0 0.329851 3.138080 0.600980 14 6 0 2.405466 -0.445076 -1.178578 15 1 0 2.860994 0.146186 -1.960018 16 1 0 2.825701 -1.438476 -1.098998 17 6 0 1.117579 -2.067975 0.957760 18 1 0 1.880706 -2.612719 0.422573 19 1 0 0.648115 -2.652659 1.735078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954586 1.1016495 0.9364585 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.061591464152 -0.233168327559 -0.826718609095 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 O2 Shell 2 SP 6 bf 10 - 13 -1.502818194005 1.540651901857 -2.295322461810 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 O3 Shell 3 SP 6 bf 14 - 17 -3.557384949061 -2.856851143610 -1.194749513217 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 C4 Shell 4 SP 6 bf 18 - 21 1.706474779748 2.630377543282 -1.012964099181 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 22 - 25 2.682705603526 0.008433171437 -0.737309374342 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 26 - 29 1.467274754785 -1.512408307943 1.288939448142 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 30 - 33 -0.510235193868 -0.184776239383 2.752758581253 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 34 - 37 -0.410735122296 2.423486982083 2.996762008629 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 C9 Shell 9 SP 6 bf 38 - 41 0.744183011715 3.884872421025 1.091497566863 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 H10 Shell 10 S 6 bf 42 - 42 2.258060263233 3.669237689202 -2.707874153174 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 43 - 43 -1.550233492353 -1.322429302778 4.120379549118 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 44 - 44 -1.412684746211 3.369515840603 4.528824371883 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 45 - 45 0.623327329115 5.930111742866 1.135686779442 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 C14 Shell 14 SP 6 bf 46 - 49 4.545671874643 -0.841070900205 -2.227189980434 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 H15 Shell 15 S 6 bf 50 - 50 5.406494568937 0.276251762127 -3.703897149177 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 51 - 51 5.339801076560 -2.718325381223 -2.076804976521 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 C17 Shell 17 SP 6 bf 52 - 55 2.111917685424 -3.907906706903 1.809904343393 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 H18 Shell 18 S 6 bf 56 - 56 3.554018950315 -4.937323578535 0.798546833447 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 H19 Shell 19 S 6 bf 57 - 57 1.224760259295 -5.012799377635 3.278821324792 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5558987873 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\TSOPT_afterfreeze_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=1902523. 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) = 0.953541865937E-02 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.77D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16842 -1.10719 -1.07131 -1.01434 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52505 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43330 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36910 -0.35012 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02235 0.02841 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10157 0.13394 0.13875 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21975 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22843 0.23896 0.27500 0.28499 Alpha virt. eigenvalues -- 0.29039 0.29767 0.32656 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10719 -1.07131 -1.01434 -0.99005 1 1 S 1S 0.61123 0.09346 0.11892 -0.00071 -0.01375 2 1PX 0.10443 -0.14100 0.14517 -0.02201 -0.02973 3 1PY -0.13460 -0.27103 0.30302 -0.02929 -0.03423 4 1PZ -0.12867 -0.01761 -0.14961 0.05174 -0.03982 5 1D 0 -0.03979 -0.02146 0.01106 -0.00166 -0.00920 6 1D+1 -0.02005 0.00938 -0.03633 0.00885 -0.00191 7 1D-1 -0.01504 0.02117 -0.04638 0.00978 0.00683 8 1D+2 -0.05956 -0.04308 0.01941 -0.00414 -0.00795 9 1D-2 0.05828 0.00217 0.02867 -0.00223 0.00449 10 2 O 1S 0.37405 -0.27268 0.59732 -0.10083 0.01966 11 1PX -0.09383 -0.01980 -0.13295 0.02327 0.05904 12 1PY -0.16062 0.01285 -0.12038 0.03726 0.02319 13 1PZ 0.11539 -0.08208 0.09268 0.00981 0.00276 14 3 O 1S 0.47371 0.42955 -0.33883 0.05214 0.09465 15 1PX 0.07170 0.01575 -0.00624 -0.00254 -0.00489 16 1PY 0.25720 0.15230 -0.07584 0.01189 0.02035 17 1PZ 0.02073 0.02009 -0.03886 0.01027 -0.00905 18 4 C 1S 0.08534 -0.30696 -0.16302 0.07348 0.37935 19 1PX -0.02477 0.03345 -0.03796 -0.08473 0.03944 20 1PY -0.03190 0.05142 0.02827 0.11760 -0.01498 21 1PZ 0.02667 -0.07938 -0.05411 0.10507 0.00060 22 5 C 1S 0.09642 -0.29675 -0.24429 -0.34327 0.25800 23 1PX -0.03861 0.04826 -0.00093 -0.09993 0.08171 24 1PY 0.00440 -0.03578 0.00903 0.13121 0.13777 25 1PZ 0.01846 -0.03500 -0.02841 0.05448 -0.14814 26 6 C 1S 0.12203 -0.26233 -0.25372 -0.26366 -0.35637 27 1PX -0.03359 0.00495 -0.00987 -0.11119 0.06785 28 1PY 0.03007 -0.07158 -0.01766 0.11328 0.12603 29 1PZ -0.01254 0.01808 0.00650 0.07671 -0.13452 30 7 C 1S 0.13609 -0.25191 -0.18781 0.16745 -0.33901 31 1PX 0.00150 -0.06303 -0.05362 -0.03943 -0.04873 32 1PY 0.01140 -0.07128 -0.01118 0.16970 0.05824 33 1PZ -0.05513 0.04924 0.02276 0.03360 0.00313 34 8 C 1S 0.09748 -0.28307 -0.16291 0.39603 -0.11297 35 1PX 0.00429 -0.03996 -0.03124 0.01925 0.03158 36 1PY -0.03260 0.04334 0.03443 0.00733 0.12228 37 1PZ -0.03771 0.08733 0.03377 -0.06431 -0.04832 38 9 C 1S 0.07803 -0.28546 -0.14942 0.33854 0.18678 39 1PX -0.00905 0.00755 -0.01286 -0.05063 0.06061 40 1PY -0.04381 0.11365 0.05611 -0.06454 -0.01340 41 1PZ -0.00472 0.01956 -0.00358 0.05453 -0.11478 42 10 H 1S 0.02076 -0.09670 -0.05225 0.00663 0.17539 43 11 H 1S 0.04510 -0.06917 -0.06747 0.04976 -0.16007 44 12 H 1S 0.02570 -0.08307 -0.04975 0.15432 -0.04955 45 13 H 1S 0.01822 -0.08182 -0.04334 0.12601 0.07647 46 14 C 1S 0.02795 -0.12921 -0.14400 -0.36944 0.27116 47 1PX -0.01888 0.05785 0.04950 0.08636 -0.05895 48 1PY 0.00557 -0.02878 -0.01936 -0.01327 0.08015 49 1PZ 0.01251 -0.04591 -0.04695 -0.07873 0.02172 50 15 H 1S 0.00801 -0.04390 -0.04803 -0.13015 0.12839 51 16 H 1S 0.00937 -0.04276 -0.05452 -0.15695 0.07421 52 17 C 1S 0.04178 -0.10383 -0.14565 -0.28321 -0.36021 53 1PX -0.01342 0.01277 0.01492 -0.00347 0.05876 54 1PY 0.02796 -0.06514 -0.07020 -0.08496 -0.10814 55 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 56 18 H 1S 0.01221 -0.03656 -0.05408 -0.13035 -0.11571 57 19 H 1S 0.01453 -0.03217 -0.04941 -0.09146 -0.15501 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74856 -0.71658 1 1 S 1S 0.04865 -0.00904 -0.07817 0.48628 0.16497 2 1PX 0.00661 -0.04608 -0.00321 0.00166 -0.02102 3 1PY 0.02473 0.02004 -0.01877 0.05947 0.01554 4 1PZ 0.02889 -0.06760 0.04454 0.06961 -0.00788 5 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 6 1D+1 0.00058 -0.00780 0.00486 0.00259 -0.00358 7 1D-1 -0.00381 -0.00578 0.00431 -0.00638 0.00474 8 1D+2 0.00293 -0.01172 -0.00243 0.00999 0.00393 9 1D-2 -0.00061 0.00756 -0.00103 -0.00604 0.00179 10 2 O 1S -0.05036 0.05060 0.13620 -0.46260 -0.15573 11 1PX -0.06770 -0.08125 0.09733 -0.18357 -0.01968 12 1PY -0.04207 0.00059 0.08573 -0.16096 -0.08153 13 1PZ -0.00740 -0.02125 -0.03076 0.16082 0.04592 14 3 O 1S -0.05662 0.04159 0.08346 -0.46897 -0.14893 15 1PX -0.00089 -0.01636 -0.00746 0.04818 0.00590 16 1PY 0.00396 0.00394 -0.03599 0.22341 0.09502 17 1PZ 0.00641 -0.01891 0.01486 0.05228 0.00175 18 4 C 1S -0.33549 -0.18354 0.25063 0.03609 0.13538 19 1PX 0.05838 -0.05454 0.02289 0.03278 0.13175 20 1PY -0.12468 0.14168 0.12682 0.11892 -0.20564 21 1PZ -0.05987 0.06652 -0.16676 0.07619 -0.11331 22 5 C 1S 0.11450 -0.15045 -0.23551 -0.10153 0.18766 23 1PX 0.15817 0.17231 0.10635 0.04913 -0.04404 24 1PY -0.10550 -0.14094 0.17722 0.00814 0.17908 25 1PZ -0.11529 -0.08505 -0.21662 -0.03622 -0.06271 26 6 C 1S -0.14365 -0.12557 -0.21658 -0.03489 -0.20506 27 1PX -0.04420 0.13586 -0.14310 -0.08777 0.13452 28 1PY 0.15771 -0.24435 -0.14895 -0.02424 -0.07242 29 1PZ -0.02108 0.00190 0.22552 0.04811 -0.10416 30 7 C 1S 0.26468 -0.26047 0.27557 0.04597 -0.13659 31 1PX -0.06623 -0.04456 -0.12052 -0.06008 -0.12152 32 1PY 0.15821 0.10300 -0.05338 -0.10340 0.22548 33 1PZ 0.07085 0.06081 0.16311 -0.06800 0.08536 34 8 C 1S 0.29888 0.26210 -0.04286 -0.15152 0.21150 35 1PX -0.07636 0.01643 -0.08185 0.01031 -0.11087 36 1PY -0.13491 0.25079 -0.19093 -0.00737 -0.01528 37 1PZ 0.09298 -0.02094 0.09143 -0.08057 0.13666 38 9 C 1S -0.24205 0.32350 -0.10596 0.11428 -0.23697 39 1PX -0.09562 -0.09879 0.06952 0.05358 -0.02406 40 1PY -0.02700 0.08054 0.00930 0.05518 -0.13171 41 1PZ 0.19835 0.16183 -0.17866 -0.08851 0.07242 42 10 H 1S -0.14884 -0.07828 0.24034 0.01725 0.07500 43 11 H 1S 0.11422 -0.11204 0.24346 0.04747 -0.06642 44 12 H 1S 0.15840 0.17139 -0.00703 -0.11077 0.18943 45 13 H 1S -0.11853 0.19705 -0.04714 0.08127 -0.18729 46 14 C 1S 0.37688 0.25394 0.17503 0.10569 -0.22438 47 1PX -0.01631 0.06095 0.11022 0.06740 -0.15790 48 1PY 0.00805 -0.06973 0.04457 -0.01520 0.12651 49 1PZ 0.01199 -0.02090 -0.14252 -0.05522 0.09119 50 15 H 1S 0.16673 0.11898 0.18433 0.08560 -0.14791 51 16 H 1S 0.16070 0.17270 0.08385 0.07083 -0.19842 52 17 C 1S -0.31326 0.32635 0.18663 -0.00400 0.24494 53 1PX 0.01845 0.05541 -0.03893 -0.02795 0.09319 54 1PY -0.03381 -0.06697 -0.13313 -0.01904 -0.20256 55 1PZ 0.00025 -0.01791 0.10703 0.02082 0.00346 56 18 H 1S -0.12191 0.20297 0.08705 -0.00988 0.20652 57 19 H 1S -0.13800 0.15017 0.18448 0.01937 0.16159 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54655 1 1 S 1S 0.03185 -0.05682 0.05920 0.02813 0.06485 2 1PX -0.06207 0.02465 0.03834 0.21758 -0.34956 3 1PY -0.01931 0.00633 -0.07843 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0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.01791 42 10 H 1S 0.00000 0.85683 43 11 H 1S 0.00000 0.00000 0.83224 44 12 H 1S 0.00000 0.00000 0.00000 0.86340 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.83327 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12366 47 1PX 0.00000 1.02645 48 1PY 0.00000 0.00000 1.12475 49 1PZ 0.00000 0.00000 0.00000 1.04500 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84341 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83887 52 17 C 1S 0.00000 1.12163 53 1PX 0.00000 0.00000 1.09719 54 1PY 0.00000 0.00000 0.00000 1.03472 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10449 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84105 57 19 H 1S 0.00000 0.83899 Gross orbital populations: 1 1 1 S 1S 1.88223 2 1PX 0.81792 3 1PY 0.79128 4 1PZ 0.86872 5 1D 0 0.06628 6 1D+1 0.02972 7 1D-1 0.09138 8 1D+2 0.12370 9 1D-2 0.15883 10 2 O 1S 1.88942 11 1PX 1.51487 12 1PY 1.55298 13 1PZ 1.65354 14 3 O 1S 1.87500 15 1PX 1.59902 16 1PY 1.44877 17 1PZ 1.68964 18 4 C 1S 1.12765 19 1PX 0.80881 20 1PY 0.95526 21 1PZ 0.98540 22 5 C 1S 1.10026 23 1PX 0.97745 24 1PY 0.96962 25 1PZ 0.97456 26 6 C 1S 1.08380 27 1PX 0.94743 28 1PY 0.95043 29 1PZ 0.94870 30 7 C 1S 1.12058 31 1PX 1.08894 32 1PY 1.02308 33 1PZ 1.11329 34 8 C 1S 1.10802 35 1PX 0.94271 36 1PY 0.97484 37 1PZ 0.98003 38 9 C 1S 1.10374 39 1PX 1.13460 40 1PY 1.08363 41 1PZ 1.01791 42 10 H 1S 0.85683 43 11 H 1S 0.83224 44 12 H 1S 0.86340 45 13 H 1S 0.83327 46 14 C 1S 1.12366 47 1PX 1.02645 48 1PY 1.12475 49 1PZ 1.04500 50 15 H 1S 0.84341 51 16 H 1S 0.83887 52 17 C 1S 1.12163 53 1PX 1.09719 54 1PY 1.03472 55 1PZ 1.10449 56 18 H 1S 0.84105 57 19 H 1S 0.83899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830055 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.610814 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.612424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877126 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.930364 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.345895 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.005602 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.339877 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856834 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832235 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.833269 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319856 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838871 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358034 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841053 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838986 Mulliken charges: 1 1 S 1.169945 2 O -0.610814 3 O -0.612424 4 C 0.122874 5 C -0.021894 6 C 0.069636 7 C -0.345895 8 C -0.005602 9 C -0.339877 10 H 0.143166 11 H 0.167765 12 H 0.136597 13 H 0.166731 14 C -0.319856 15 H 0.156592 16 H 0.161129 17 C -0.358034 18 H 0.158947 19 H 0.161014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169945 2 O -0.610814 3 O -0.612424 4 C 0.266041 5 C -0.021894 6 C 0.069636 7 C -0.178130 8 C 0.130995 9 C -0.173146 14 C -0.002135 17 C -0.038073 APT charges: 1 1 S 1.197373 2 O -0.518628 3 O -0.678074 4 C 0.317781 5 C -0.021323 6 C 0.124596 7 C -0.604938 8 C 0.316186 9 C -0.749426 10 H 0.142585 11 H 0.180099 12 H 0.156095 13 H 0.217145 14 C -0.384191 15 H 0.211939 16 H 0.162700 17 C -0.441924 18 H 0.158396 19 H 0.213614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.197373 2 O -0.518628 3 O -0.678074 4 C 0.460366 5 C -0.021323 6 C 0.124596 7 C -0.424840 8 C 0.472281 9 C -0.532281 14 C -0.009552 17 C -0.069914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6142 Y= 1.0783 Z= 1.4837 Tot= 1.9342 N-N= 3.495558987873D+02 E-N=-6.274458259280D+02 KE=-3.453927045202D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168421 -0.927387 2 O -1.107186 -1.027408 3 O -1.071306 -0.931008 4 O -1.014343 -1.021954 5 O -0.990046 -1.003301 6 O -0.899016 -0.909153 7 O -0.848090 -0.862476 8 O -0.772121 -0.773477 9 O -0.748559 -0.638216 10 O -0.716579 -0.719299 11 O -0.633573 -0.629356 12 O -0.607318 -0.580554 13 O -0.601204 -0.604214 14 O -0.586705 -0.497815 15 O -0.546553 -0.405680 16 O -0.539331 -0.465010 17 O -0.525055 -0.511733 18 O -0.518656 -0.434579 19 O -0.510335 -0.528871 20 O -0.490988 -0.485146 21 O -0.471882 -0.380334 22 O -0.454001 -0.435110 23 O -0.443491 -0.394778 24 O -0.433304 -0.382300 25 O -0.426180 -0.355300 26 O -0.402668 -0.386120 27 O -0.369103 -0.361208 28 O -0.350122 -0.281327 29 O -0.307678 -0.336523 30 V -0.030755 -0.282022 31 V -0.015060 -0.177701 32 V 0.022350 -0.141071 33 V 0.028410 -0.244748 34 V 0.044696 -0.247388 35 V 0.084172 -0.211929 36 V 0.101570 -0.068149 37 V 0.133939 -0.221184 38 V 0.138745 -0.224534 39 V 0.152082 -0.239693 40 V 0.166340 -0.180790 41 V 0.173052 -0.214234 42 V 0.188413 -0.249085 43 V 0.195941 -0.212901 44 V 0.208039 -0.210303 45 V 0.209867 -0.233788 46 V 0.211694 -0.217184 47 V 0.214694 -0.225400 48 V 0.219748 -0.241913 49 V 0.222784 -0.243502 50 V 0.227011 -0.244668 51 V 0.228429 -0.232236 52 V 0.238957 -0.253148 53 V 0.275004 -0.067964 54 V 0.284991 -0.126666 55 V 0.290393 -0.107163 56 V 0.297669 -0.108775 57 V 0.326557 -0.045340 Total kinetic energy from orbitals=-3.453927045202D+01 Exact polarizability: 93.845 11.193 130.092 -19.056 -6.231 92.220 Approx polarizability: 69.738 17.894 123.317 -17.762 -5.514 75.226 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 --- -483.1331 -0.5247 -0.2055 -0.0144 1.0712 1.1751 Low frequencies --- 2.0550 53.3898 97.6081 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9329234 14.0362573 46.6255535 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 -- -483.1331 53.3898 97.6080 Red. masses -- 9.3152 4.0848 6.4746 Frc consts -- 1.2811 0.0069 0.0363 IR Inten -- 36.8382 0.2380 1.9937 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.02 0.13 -0.02 -0.01 0.04 0.03 -0.06 0.05 2 8 0.36 0.13 0.14 0.00 -0.09 -0.02 -0.10 0.09 0.08 3 8 0.04 0.01 -0.01 -0.13 0.00 0.14 0.41 -0.12 -0.07 4 6 -0.45 -0.19 -0.24 -0.02 0.00 -0.06 -0.02 0.01 -0.03 5 6 -0.02 -0.04 -0.02 0.07 0.04 0.02 -0.06 0.00 0.00 6 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.07 -0.11 0.02 -0.01 7 6 -0.24 -0.05 -0.29 0.05 0.01 -0.01 0.02 0.11 0.07 8 6 0.02 0.07 -0.05 0.04 0.01 -0.03 0.07 0.11 0.02 9 6 -0.07 -0.02 0.07 -0.02 0.01 -0.07 0.05 0.06 -0.03 10 1 -0.31 -0.08 -0.14 -0.06 -0.03 -0.08 -0.03 -0.03 -0.06 11 1 -0.11 0.02 -0.13 0.08 0.02 0.03 0.04 0.16 0.13 12 1 0.22 -0.06 0.16 0.07 0.02 -0.01 0.13 0.16 0.03 13 1 0.28 -0.01 0.07 -0.07 0.01 -0.10 0.07 0.07 -0.07 14 6 0.02 0.02 0.01 0.25 0.14 0.19 -0.07 -0.05 0.02 15 1 -0.03 0.00 -0.03 0.32 0.17 0.25 -0.04 -0.07 0.01 16 1 0.11 0.06 0.09 0.35 0.19 0.28 -0.10 -0.06 0.04 17 6 0.01 0.00 0.02 -0.15 -0.08 -0.21 -0.32 -0.06 -0.14 18 1 0.05 0.01 0.06 -0.21 -0.10 -0.28 -0.45 -0.16 -0.24 19 1 -0.01 -0.01 0.00 -0.21 -0.12 -0.28 -0.38 -0.05 -0.17 4 5 6 A A A Frequencies -- 146.6936 181.3031 222.1568 Red. masses -- 6.8136 10.3141 5.5508 Frc consts -- 0.0864 0.1998 0.1614 IR Inten -- 5.2102 0.3195 14.9845 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.01 -0.08 -0.14 0.21 -0.03 -0.05 -0.10 0.05 2 8 0.25 -0.14 -0.13 -0.14 0.14 -0.12 -0.04 -0.03 0.16 3 8 0.00 -0.03 0.33 0.39 0.03 0.39 -0.05 -0.11 0.04 4 6 0.04 0.09 0.12 0.04 -0.06 0.00 0.22 0.10 0.07 5 6 -0.01 0.07 0.03 0.01 -0.07 -0.04 0.08 0.05 -0.04 6 6 -0.04 0.04 -0.01 -0.02 -0.10 -0.08 -0.06 0.05 -0.12 7 6 -0.06 0.01 0.00 -0.11 -0.14 -0.15 -0.22 0.03 -0.28 8 6 -0.12 0.01 0.04 -0.12 -0.16 -0.09 -0.03 0.02 -0.09 9 6 -0.08 0.05 0.10 -0.03 -0.12 -0.01 0.22 0.05 0.09 10 1 0.12 0.16 0.19 0.07 -0.04 0.02 0.19 0.12 0.08 11 1 -0.07 -0.03 -0.04 -0.18 -0.20 -0.24 -0.30 0.02 -0.34 12 1 -0.18 -0.04 0.03 -0.20 -0.18 -0.12 -0.07 0.00 -0.10 13 1 -0.10 0.04 0.13 -0.04 -0.12 0.03 0.38 0.06 0.21 14 6 -0.20 0.00 -0.17 0.11 -0.03 0.06 0.06 0.00 -0.04 15 1 -0.24 0.01 -0.18 0.18 0.00 0.12 0.17 0.02 0.03 16 1 -0.32 -0.06 -0.32 0.13 -0.02 0.09 -0.07 -0.06 -0.13 17 6 -0.14 -0.02 -0.13 0.12 -0.04 0.03 -0.03 0.10 0.01 18 1 -0.16 -0.01 -0.17 0.23 0.02 0.13 0.11 0.12 0.20 19 1 -0.21 -0.07 -0.21 0.11 -0.05 0.02 -0.15 0.11 -0.04 7 8 9 A A A Frequencies -- 252.8055 296.6472 327.8688 Red. masses -- 4.6269 11.4199 3.0745 Frc consts -- 0.1742 0.5921 0.1947 IR Inten -- 13.9399 40.6399 16.3682 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 2 8 0.04 -0.03 0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 3 8 0.02 0.07 -0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 4 6 0.13 0.00 0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 5 6 0.13 0.01 0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 6 6 0.10 0.01 0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 7 6 0.02 -0.02 -0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 8 6 -0.24 0.00 -0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 9 6 -0.18 0.01 -0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 10 1 0.21 -0.01 0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 11 1 0.10 -0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 12 1 -0.47 -0.01 -0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 13 1 -0.38 0.01 -0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 14 6 0.00 -0.11 -0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 15 1 -0.02 -0.18 -0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 16 1 -0.11 -0.16 -0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 17 6 0.00 -0.04 -0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.20 18 1 0.01 -0.02 -0.12 0.01 -0.01 -0.12 -0.19 -0.28 0.37 19 1 -0.07 -0.11 -0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 10 11 12 A A A Frequencies -- 334.9680 401.4596 427.4570 Red. masses -- 7.2577 2.5835 3.0203 Frc consts -- 0.4798 0.2453 0.3252 IR Inten -- 71.9473 0.0326 2.6850 Atom AN X Y Z X Y Z X Y Z 1 16 0.20 0.01 0.19 -0.02 0.00 -0.02 0.00 -0.01 0.00 2 8 -0.16 -0.08 -0.30 0.01 0.01 0.02 -0.12 0.02 -0.12 3 8 -0.01 0.08 -0.07 0.00 -0.01 0.01 -0.02 -0.01 0.00 4 6 0.01 0.09 -0.01 -0.02 0.06 0.00 -0.05 -0.02 -0.01 5 6 -0.15 0.04 -0.07 0.11 0.08 -0.06 0.14 0.07 0.18 6 6 -0.16 0.00 -0.11 0.06 0.07 -0.11 0.16 0.04 0.16 7 6 -0.15 -0.03 -0.06 0.04 -0.03 -0.05 -0.05 0.00 -0.10 8 6 0.04 -0.05 0.06 0.08 -0.06 0.12 0.06 0.00 0.01 9 6 -0.01 -0.02 0.03 -0.16 -0.02 0.00 0.05 0.01 0.03 10 1 -0.01 0.11 0.01 -0.07 0.12 0.03 -0.16 -0.08 -0.08 11 1 -0.15 -0.05 -0.07 0.09 -0.11 -0.07 -0.17 0.00 -0.19 12 1 0.19 -0.05 0.16 0.27 -0.14 0.28 0.11 -0.02 0.05 13 1 0.00 -0.02 0.12 -0.40 -0.03 -0.05 0.10 0.02 0.05 14 6 -0.03 -0.11 0.16 0.06 -0.13 -0.02 -0.06 -0.02 -0.01 15 1 0.26 -0.23 0.25 0.21 -0.30 -0.05 -0.38 -0.19 -0.32 16 1 -0.21 -0.19 0.31 -0.15 -0.21 0.11 0.09 0.05 0.14 17 6 0.08 0.08 -0.06 -0.10 0.07 0.07 -0.01 -0.05 -0.04 18 1 0.17 0.21 -0.08 -0.07 -0.10 0.30 0.17 0.05 0.12 19 1 0.24 0.02 -0.02 -0.32 0.24 0.07 -0.36 -0.24 -0.39 13 14 15 A A A Frequencies -- 455.3273 490.9971 550.0918 Red. masses -- 2.7445 3.6157 3.3706 Frc consts -- 0.3352 0.5136 0.6009 IR Inten -- 7.1856 3.2587 3.2751 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 2 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 3 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 5 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 6 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 7 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 8 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 9 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 10 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 11 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 12 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 13 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 14 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 15 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 16 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 17 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 18 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.30 19 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 16 17 18 A A A Frequencies -- 596.8137 603.7417 720.9660 Red. masses -- 1.1845 1.4059 3.5496 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4575 5.3251 5.5818 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.02 0.00 0.02 0.00 0.07 -0.07 -0.03 0.02 5 6 0.00 0.01 0.01 -0.05 -0.06 -0.07 0.24 0.09 0.20 6 6 0.02 0.02 0.04 -0.04 -0.05 -0.06 -0.22 -0.08 -0.20 7 6 -0.06 -0.02 -0.04 0.03 0.05 -0.03 0.02 -0.03 0.07 8 6 0.04 -0.02 0.01 -0.01 0.05 0.03 -0.02 -0.02 -0.07 9 6 -0.02 -0.02 -0.02 -0.04 0.05 0.02 0.04 0.05 0.02 10 1 0.08 0.02 0.01 0.13 0.04 0.13 -0.32 -0.15 -0.14 11 1 -0.15 -0.03 -0.12 0.08 0.05 0.02 0.27 0.03 0.31 12 1 0.11 -0.02 0.05 0.01 0.00 0.07 -0.06 -0.02 -0.09 13 1 -0.13 -0.02 -0.04 -0.03 0.05 -0.02 0.10 0.05 0.05 14 6 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 -0.03 15 1 -0.24 -0.09 -0.20 -0.37 -0.21 -0.38 -0.30 -0.16 -0.31 16 1 0.20 0.12 0.20 0.48 0.21 0.43 0.06 0.00 0.00 17 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 0.01 18 1 -0.43 -0.19 -0.42 0.21 0.07 0.19 -0.03 0.02 -0.03 19 1 0.39 0.18 0.36 -0.12 -0.09 -0.13 0.30 0.17 0.30 19 20 21 A A A Frequencies -- 779.3165 823.6087 840.7462 Red. masses -- 1.4035 5.1085 2.8431 Frc consts -- 0.5022 2.0417 1.1841 IR Inten -- 112.2640 0.7761 1.6293 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 8 -0.02 -0.07 0.08 0.00 -0.01 0.03 -0.03 -0.04 0.03 3 8 0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 4 6 -0.03 0.00 0.01 0.08 0.03 -0.18 -0.01 0.15 -0.07 5 6 -0.01 0.00 -0.02 0.02 0.14 0.10 0.09 0.04 -0.10 6 6 -0.01 -0.02 -0.01 0.00 -0.12 -0.12 -0.04 -0.10 0.09 7 6 0.00 0.02 0.00 0.09 0.17 -0.09 -0.12 0.01 0.11 8 6 0.03 -0.01 0.04 -0.14 0.15 0.23 -0.04 0.03 0.01 9 6 0.06 0.01 0.02 0.00 -0.30 -0.04 -0.06 0.05 -0.02 10 1 -0.49 -0.13 -0.21 0.19 0.15 -0.06 -0.17 0.21 -0.08 11 1 -0.37 -0.03 -0.33 -0.05 0.03 -0.30 -0.28 0.10 0.06 12 1 -0.35 0.04 -0.23 -0.13 0.26 0.14 0.22 0.12 0.13 13 1 -0.44 -0.01 -0.22 0.26 -0.26 -0.07 0.30 0.07 0.31 14 6 0.00 0.00 -0.01 -0.10 0.08 0.06 0.12 -0.01 -0.12 15 1 0.01 -0.02 -0.01 -0.07 -0.08 -0.04 0.29 -0.25 -0.18 16 1 0.03 0.01 0.05 -0.27 0.00 0.16 -0.01 -0.07 0.04 17 6 0.00 -0.01 0.00 0.06 -0.12 0.00 0.00 -0.15 0.07 18 1 0.05 0.02 0.03 0.07 -0.26 0.17 0.05 0.04 -0.09 19 1 0.00 -0.02 -0.01 0.03 0.04 0.11 0.21 -0.39 -0.01 22 23 24 A A A Frequencies -- 856.0884 916.8066 947.1599 Red. masses -- 2.6344 1.4188 1.5577 Frc consts -- 1.1375 0.7026 0.8234 IR Inten -- 6.6491 2.7900 7.9029 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 2 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 3 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 5 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 6 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 7 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 8 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 9 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 10 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 11 1 -0.03 0.06 0.10 0.56 0.07 0.47 -0.18 0.02 -0.04 12 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 13 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 14 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 15 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 16 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 17 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 18 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 19 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 25 26 27 A A A Frequencies -- 949.8983 980.5451 989.4307 Red. masses -- 1.5536 1.5748 1.5623 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4860 2.6529 47.8769 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 2 8 0.01 0.02 -0.01 -0.04 -0.04 0.03 -0.04 -0.04 0.02 3 8 0.00 -0.02 0.00 0.01 0.05 0.01 0.01 0.05 0.00 4 6 0.01 0.03 0.00 -0.04 0.02 -0.03 -0.12 0.01 -0.06 5 6 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.03 0.01 0.01 6 6 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 7 6 -0.08 -0.01 0.10 -0.11 0.00 -0.03 0.03 0.00 0.02 8 6 -0.05 0.03 -0.01 0.12 0.00 0.07 -0.05 0.00 -0.05 9 6 0.02 0.03 0.00 -0.03 0.00 -0.01 0.10 0.01 0.05 10 1 -0.16 -0.02 -0.09 0.31 0.15 0.17 0.63 0.27 0.35 11 1 -0.19 0.03 0.02 0.31 0.12 0.39 -0.16 -0.01 -0.14 12 1 0.23 0.15 0.10 -0.53 0.09 -0.40 0.24 -0.01 0.14 13 1 -0.06 0.03 -0.04 0.06 0.00 0.08 -0.39 -0.01 -0.15 14 6 0.01 -0.05 0.01 0.02 -0.02 0.00 0.02 -0.04 0.02 15 1 -0.10 0.12 0.06 -0.03 0.03 0.00 -0.11 0.08 0.01 16 1 0.15 0.02 -0.13 0.03 -0.02 -0.11 0.07 -0.02 -0.20 17 6 0.11 -0.03 -0.10 0.04 -0.01 -0.02 -0.01 -0.01 0.00 18 1 -0.05 -0.56 0.33 -0.07 -0.21 0.04 0.03 0.05 0.00 19 1 -0.30 0.45 0.08 -0.11 0.11 -0.01 0.07 -0.02 0.03 28 29 30 A A A Frequencies -- 1028.5527 1039.6146 1138.6366 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0934 102.8604 7.8850 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 5 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 6 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 8 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 10 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 11 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 12 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 13 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 14 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 15 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 16 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 17 6 -0.11 -0.05 -0.11 0.04 0.02 0.03 0.01 0.01 -0.02 18 1 0.45 0.20 0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 19 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 31 32 33 A A A Frequencies -- 1146.1737 1168.0318 1182.6602 Red. masses -- 1.4812 9.6047 1.0942 Frc consts -- 1.1465 7.7205 0.9017 IR Inten -- 32.0513 180.8413 7.8155 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 2 8 0.00 -0.01 0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 3 8 -0.01 -0.04 -0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 4 6 -0.02 -0.04 0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 5 6 0.00 0.09 -0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 6 6 0.06 0.00 -0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 7 6 -0.05 -0.04 0.03 0.01 0.06 -0.04 -0.01 0.02 0.00 8 6 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 9 6 0.00 -0.02 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 10 1 -0.20 0.34 0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 11 1 0.07 -0.23 -0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 12 1 0.14 0.44 -0.20 0.02 -0.04 0.00 0.21 0.62 -0.26 13 1 0.28 0.01 -0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 14 6 -0.02 -0.04 0.04 0.01 0.01 -0.02 0.00 0.01 0.00 15 1 -0.15 0.16 0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 16 1 0.07 0.02 -0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 17 6 -0.03 -0.03 0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 18 1 0.01 0.08 -0.05 0.03 0.00 0.03 0.01 0.04 -0.03 19 1 0.12 -0.18 -0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1243.9407 1305.8596 1328.8550 Red. masses -- 1.3949 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6726 15.7668 19.1357 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 5 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 6 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 7 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 8 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 9 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 10 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 11 1 -0.30 0.56 0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 12 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 13 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 14 6 -0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 0.00 0.02 15 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 16 1 0.07 0.02 -0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 17 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 18 1 0.01 0.08 -0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 19 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 37 38 39 A A A Frequencies -- 1344.5182 1371.1296 1433.9536 Red. masses -- 1.3758 2.4258 4.2655 Frc consts -- 1.4653 2.6869 5.1676 IR Inten -- 4.7781 26.3505 10.2323 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 5 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 6 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 7 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 8 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 9 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 10 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 11 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 12 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 13 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 14 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 15 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 16 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 17 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 18 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 19 1 0.24 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1491.1878 1600.3071 1761.1687 Red. masses -- 9.6991 8.6308 9.9171 Frc consts -- 12.7071 13.0229 18.1233 IR Inten -- 233.3774 50.8797 3.2585 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.21 -0.10 -0.22 0.16 -0.22 -0.26 -0.01 -0.02 0.01 5 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 6 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 7 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 8 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 9 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 10 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 11 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 12 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 13 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 14 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 15 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 16 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 17 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 18 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 19 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 43 44 45 A A A Frequencies -- 1767.6370 2723.0422 2728.1482 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6797 37.0115 40.8588 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 11 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 0.06 0.07 -0.08 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.03 13 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 15 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 0.03 0.04 -0.05 16 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 -0.03 0.07 0.00 17 6 0.05 -0.17 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 18 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 -0.50 0.40 0.33 19 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 -0.26 -0.40 0.47 46 47 48 A A A Frequencies -- 2736.1002 2743.3460 2753.0256 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1957 23.7521 127.2580 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 8 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 10 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 11 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 12 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 13 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.05 0.05 19 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0494 2779.5143 2788.2713 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3587 220.4732 122.7764 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.04 0.07 -0.11 0.01 0.02 -0.04 0.01 0.02 -0.03 11 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 12 1 -0.10 0.10 0.16 -0.01 0.01 0.01 -0.02 0.02 0.04 13 1 -0.05 0.94 0.03 -0.01 0.13 0.00 0.00 0.08 0.00 14 6 0.01 0.00 -0.01 -0.04 0.02 0.04 -0.02 0.01 0.02 15 1 -0.05 -0.07 0.09 0.28 0.35 -0.47 0.14 0.18 -0.24 16 1 -0.04 0.11 -0.01 0.23 -0.54 0.04 0.12 -0.28 0.02 17 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.05 -0.01 18 1 -0.02 0.02 0.01 -0.22 0.16 0.16 0.43 -0.30 -0.30 19 1 0.01 0.01 -0.01 0.15 0.18 -0.24 -0.28 -0.35 0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.129191638.217181927.19835 X 0.99025 -0.11591 -0.07723 Y 0.11439 0.99315 -0.02384 Z 0.07947 0.01477 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29546 1.10165 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.9 (Joules/Mol) 82.36995 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.44 211.06 260.85 319.63 (Kelvin) 363.73 426.81 471.73 481.94 577.61 615.01 655.11 706.43 791.46 858.68 868.65 1037.31 1121.26 1184.99 1209.64 1231.72 1319.08 1362.75 1366.69 1410.78 1423.57 1479.86 1495.77 1638.24 1649.09 1680.54 1701.58 1789.75 1878.84 1911.92 1934.46 1972.75 2063.14 2145.48 2302.48 2533.93 2543.23 3917.85 3925.19 3936.63 3947.06 3960.98 3986.92 3999.10 4011.70 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115939D-43 -43.935772 -101.165854 Total V=0 0.276535D+17 16.441750 37.858528 Vib (Bot) 0.180394D-57 -57.743777 -132.959961 Vib (Bot) 1 0.387064D+01 0.587783 1.353421 Vib (Bot) 2 0.210353D+01 0.322949 0.743617 Vib (Bot) 3 0.138357D+01 0.141000 0.324665 Vib (Bot) 4 0.110732D+01 0.044272 0.101941 Vib (Bot) 5 0.889571D+00 -0.050820 -0.117016 Vib (Bot) 6 0.770992D+00 -0.112950 -0.260077 Vib (Bot) 7 0.642292D+00 -0.192267 -0.442712 Vib (Bot) 8 0.570626D+00 -0.243648 -0.561021 Vib (Bot) 9 0.556090D+00 -0.254855 -0.586825 Vib (Bot) 10 0.443496D+00 -0.353110 -0.813066 Vib (Bot) 11 0.408424D+00 -0.388888 -0.895448 Vib (Bot) 12 0.374991D+00 -0.425979 -0.980852 Vib (Bot) 13 0.337398D+00 -0.471857 -1.086491 Vib (Bot) 14 0.285259D+00 -0.544760 -1.254357 Vib (Bot) 15 0.251014D+00 -0.600301 -1.382245 Vib (Bot) 16 0.246372D+00 -0.608409 -1.400914 Vib (V=0) 0.430273D+03 2.633745 6.064421 Vib (V=0) 1 0.440280D+01 0.643729 1.482242 Vib (V=0) 2 0.266214D+01 0.425231 0.979130 Vib (V=0) 3 0.197114D+01 0.294718 0.678613 Vib (V=0) 4 0.171497D+01 0.234257 0.539396 Vib (V=0) 5 0.152046D+01 0.181975 0.419012 Vib (V=0) 6 0.141893D+01 0.151960 0.349902 Vib (V=0) 7 0.131397D+01 0.118584 0.273049 Vib (V=0) 8 0.125869D+01 0.099920 0.230074 Vib (V=0) 9 0.124782D+01 0.096152 0.221399 Vib (V=0) 10 0.116835D+01 0.067572 0.155591 Vib (V=0) 11 0.114561D+01 0.059036 0.135936 Vib (V=0) 12 0.112499D+01 0.051151 0.117778 Vib (V=0) 13 0.110319D+01 0.042650 0.098206 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105740D+01 0.024241 0.055817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750743D+06 5.875491 13.528818 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032022 0.000015214 0.000047266 2 8 -0.000024626 -0.000021569 -0.000011922 3 8 0.000010799 0.000002672 -0.000003126 4 6 0.000005483 0.000001041 -0.000008500 5 6 -0.000005646 0.000002758 0.000002059 6 6 0.000022953 0.000002099 -0.000009430 7 6 -0.000003158 0.000014742 -0.000010968 8 6 0.000005964 -0.000015189 -0.000003363 9 6 0.000007074 0.000000364 0.000007702 10 1 0.000003235 0.000002353 0.000000273 11 1 0.000003312 -0.000000977 -0.000008063 12 1 -0.000000501 -0.000001447 -0.000000253 13 1 0.000003233 0.000000152 -0.000001092 14 6 0.000004206 -0.000001193 -0.000001745 15 1 0.000000277 -0.000000069 -0.000000401 16 1 -0.000000112 0.000000551 0.000000202 17 6 -0.000000088 -0.000001632 0.000001444 18 1 -0.000000617 0.000000086 0.000000160 19 1 0.000000234 0.000000043 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047266 RMS 0.000010659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036646 RMS 0.000005812 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 --- -0.04415 0.00193 0.00587 0.01024 0.01111 Eigenvalues --- 0.01431 0.01594 0.01768 0.01875 0.01938 Eigenvalues --- 0.02231 0.02349 0.02430 0.03207 0.03695 Eigenvalues --- 0.04348 0.04461 0.04853 0.05767 0.06615 Eigenvalues --- 0.07156 0.07409 0.08533 0.08585 0.09894 Eigenvalues --- 0.10366 0.10651 0.10708 0.10806 0.12786 Eigenvalues --- 0.14678 0.14960 0.16870 0.25908 0.26253 Eigenvalues --- 0.26784 0.26839 0.26949 0.27711 0.27920 Eigenvalues --- 0.28028 0.31726 0.34707 0.36032 0.38302 Eigenvalues --- 0.44492 0.50752 0.50774 0.58362 0.75677 Eigenvalues --- 0.76544 Eigenvectors required to have negative eigenvalues: R4 R3 R1 D20 D21 1 0.72658 0.46069 -0.16391 0.14775 0.13947 D14 R6 D44 R14 D33 1 -0.13878 -0.12943 -0.12165 0.12104 0.12033 Angle between quadratic step and forces= 70.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017297 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78083 0.00002 0.00000 -0.00004 -0.00004 2.78079 R2 2.69536 0.00000 0.00000 -0.00002 -0.00002 2.69534 R3 4.39595 -0.00004 0.00000 -0.00034 -0.00034 4.39561 R4 3.62374 -0.00002 0.00000 0.00051 0.00051 3.62425 R5 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R6 2.63221 0.00001 0.00000 -0.00007 -0.00007 2.63214 R7 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R8 2.80997 0.00000 0.00000 0.00001 0.00001 2.80997 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.79570 -0.00001 0.00000 -0.00002 -0.00002 2.79568 R11 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R12 2.62154 0.00001 0.00000 -0.00002 -0.00002 2.62153 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.66449 0.00000 0.00000 0.00004 0.00004 2.66454 R15 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R16 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R20 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28090 0.00000 0.00000 0.00019 0.00019 2.28108 A2 1.66863 0.00001 0.00000 0.00016 0.00016 1.66879 A3 1.80149 0.00001 0.00000 0.00027 0.00027 1.80176 A4 2.09597 -0.00001 0.00000 -0.00014 -0.00014 2.09583 A5 1.63261 -0.00001 0.00000 -0.00025 -0.00025 1.63235 A6 1.67345 0.00000 0.00000 -0.00006 -0.00006 1.67340 A7 1.66844 0.00000 0.00000 -0.00003 -0.00003 1.66841 A8 2.08638 0.00000 0.00000 0.00009 0.00009 2.08647 A9 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A10 2.11132 0.00000 0.00000 0.00002 0.00002 2.11134 A11 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A12 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10675 A13 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A14 2.01141 0.00000 0.00000 0.00002 0.00002 2.01144 A15 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A16 2.11888 0.00000 0.00000 -0.00002 -0.00002 2.11887 A17 1.54975 -0.00001 0.00000 -0.00014 -0.00014 1.54961 A18 1.67978 0.00000 0.00000 0.00000 0.00000 1.67978 A19 1.81463 0.00000 0.00000 -0.00010 -0.00010 1.81453 A20 2.08790 0.00000 0.00000 0.00008 0.00008 2.08798 A21 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A22 2.10212 0.00000 0.00000 0.00001 0.00001 2.10212 A23 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A24 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A25 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08356 A26 2.05868 0.00000 0.00000 0.00004 0.00004 2.05872 A27 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A28 2.10180 0.00000 0.00000 -0.00005 -0.00005 2.10176 A29 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A30 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A31 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A32 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A33 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84411 -0.00001 0.00000 -0.00083 -0.00083 -1.84495 D2 0.12445 0.00000 0.00000 -0.00021 -0.00021 0.12424 D3 -1.19190 0.00000 0.00000 0.00008 0.00008 -1.19183 D4 0.89687 0.00000 0.00000 0.00014 0.00014 0.89701 D5 3.05297 0.00000 0.00000 0.00011 0.00011 3.05309 D6 1.14859 0.00000 0.00000 0.00044 0.00044 1.14904 D7 -3.04582 0.00000 0.00000 0.00051 0.00051 -3.04531 D8 -0.88971 0.00000 0.00000 0.00048 0.00048 -0.88923 D9 0.97725 0.00000 0.00000 0.00026 0.00026 0.97750 D10 -1.12059 0.00000 0.00000 0.00022 0.00022 -1.12037 D11 3.03334 0.00000 0.00000 0.00021 0.00021 3.03355 D12 -1.21233 0.00000 0.00000 0.00000 0.00000 -1.21234 D13 1.94156 0.00000 0.00000 -0.00014 -0.00014 1.94142 D14 0.51215 0.00000 0.00000 -0.00020 -0.00020 0.51195 D15 -2.61714 0.00000 0.00000 -0.00034 -0.00034 -2.61748 D16 -2.92527 0.00000 0.00000 0.00016 0.00016 -2.92510 D17 0.22862 0.00000 0.00000 0.00003 0.00003 0.22865 D18 1.16878 0.00000 0.00000 0.00001 0.00001 1.16880 D19 -1.81085 0.00000 0.00000 0.00005 0.00005 -1.81080 D20 -0.53214 0.00001 0.00000 0.00033 0.00033 -0.53181 D21 2.77141 0.00001 0.00000 0.00036 0.00036 2.77177 D22 2.91662 0.00000 0.00000 -0.00005 -0.00005 2.91657 D23 -0.06301 0.00000 0.00000 -0.00002 -0.00002 -0.06303 D24 -0.01285 0.00000 0.00000 -0.00009 -0.00009 -0.01294 D25 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D26 3.11597 0.00000 0.00000 0.00005 0.00005 3.11602 D27 -0.00966 0.00000 0.00000 0.00014 0.00014 -0.00952 D28 -0.02162 0.00000 0.00000 0.00009 0.00009 -0.02153 D29 3.12210 0.00000 0.00000 0.00008 0.00008 3.12218 D30 3.13342 0.00000 0.00000 -0.00006 -0.00006 3.13336 D31 -0.00605 0.00000 0.00000 -0.00007 -0.00007 -0.00612 D32 1.20769 0.00000 0.00000 0.00020 0.00020 1.20789 D33 -0.47654 0.00001 0.00000 0.00029 0.00029 -0.47625 D34 3.04033 0.00000 0.00000 0.00002 0.00002 3.04035 D35 -1.94953 0.00000 0.00000 0.00011 0.00011 -1.94941 D36 2.64943 0.00000 0.00000 0.00020 0.00020 2.64963 D37 -0.11688 0.00000 0.00000 -0.00007 -0.00007 -0.11695 D38 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D39 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D40 -3.13215 0.00000 0.00000 0.00006 0.00006 -3.13208 D41 0.01978 0.00000 0.00000 0.00007 0.00007 0.01985 D42 -1.11694 0.00000 0.00000 -0.00003 -0.00003 -1.11697 D43 1.89525 0.00000 0.00000 -0.00003 -0.00003 1.89522 D44 0.49174 -0.00001 0.00000 -0.00018 -0.00018 0.49156 D45 -2.77926 -0.00001 0.00000 -0.00019 -0.00019 -2.77944 D46 -3.04104 0.00000 0.00000 0.00010 0.00010 -3.04095 D47 -0.02886 0.00000 0.00000 0.00009 0.00009 -0.02877 D48 0.02246 0.00000 0.00000 -0.00013 -0.00013 0.02233 D49 3.00300 0.00000 0.00000 -0.00016 -0.00016 3.00284 D50 -2.99118 0.00000 0.00000 -0.00013 -0.00013 -2.99131 D51 -0.01064 0.00000 0.00000 -0.00016 -0.00016 -0.01080 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.769346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4716 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4263 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3262 -DE/DX = 0.0 ! ! R4 R(2,4) 1.9176 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3929 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0917 -DE/DX = 0.0 ! ! R8 R(5,6) 1.487 -DE/DX = 0.0 ! ! R9 R(5,14) 1.34 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4794 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3414 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3873 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0904 -DE/DX = 0.0 ! ! R14 R(8,9) 1.41 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0844 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0796 -DE/DX = 0.0 ! ! R20 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6857 -DE/DX = 0.0 ! ! A2 A(2,1,7) 95.6053 -DE/DX = 0.0 ! ! A3 A(3,1,7) 103.2179 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.0904 -DE/DX = 0.0 ! ! A5 A(2,4,5) 93.5415 -DE/DX = 0.0 ! ! A6 A(2,4,9) 95.8817 -DE/DX = 0.0 ! ! A7 A(2,4,10) 95.5943 -DE/DX = 0.0 ! ! A8 A(5,4,9) 119.5408 -DE/DX = 0.0 ! ! A9 A(5,4,10) 117.2159 -DE/DX = 0.0 ! ! A10 A(9,4,10) 120.9699 -DE/DX = 0.0 ! ! A11 A(4,5,6) 115.168 -DE/DX = 0.0 ! ! A12 A(4,5,14) 120.708 -DE/DX = 0.0 ! ! A13 A(6,5,14) 124.1199 -DE/DX = 0.0 ! ! A14 A(5,6,7) 115.2454 -DE/DX = 0.0 ! ! A15 A(5,6,17) 123.345 -DE/DX = 0.0 ! ! A16 A(7,6,17) 121.4031 -DE/DX = 0.0 ! ! A17 A(1,7,6) 88.7942 -DE/DX = 0.0 ! ! A18 A(1,7,8) 96.2444 -DE/DX = 0.0 ! ! A19 A(1,7,11) 103.9704 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.628 -DE/DX = 0.0 ! ! A21 A(6,7,11) 116.252 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.4425 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.7084 -DE/DX = 0.0 ! ! A24 A(7,8,12) 120.4991 -DE/DX = 0.0 ! ! A25 A(9,8,12) 119.3803 -DE/DX = 0.0 ! ! A26 A(4,9,8) 117.9536 -DE/DX = 0.0 ! ! A27 A(4,9,13) 120.9609 -DE/DX = 0.0 ! ! A28 A(8,9,13) 120.4245 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.5078 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.415 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A32 A(6,17,18) 123.6918 -DE/DX = 0.0 ! ! A33 A(6,17,19) 123.2966 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0093 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -105.66 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 7.1304 -DE/DX = 0.0 ! ! D3 D(2,1,7,6) -68.2909 -DE/DX = 0.0 ! ! D4 D(2,1,7,8) 51.387 -DE/DX = 0.0 ! ! D5 D(2,1,7,11) 174.9226 -DE/DX = 0.0 ! ! D6 D(3,1,7,6) 65.8096 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -174.5125 -DE/DX = 0.0 ! ! D8 D(3,1,7,11) -50.9769 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 55.9921 -DE/DX = 0.0 ! ! D10 D(1,2,4,9) -64.205 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) 173.7978 -DE/DX = 0.0 ! ! D12 D(2,4,5,6) -69.4616 -DE/DX = 0.0 ! ! D13 D(2,4,5,14) 111.2431 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) 29.3442 -DE/DX = 0.0 ! ! D15 D(9,4,5,14) -149.9511 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -167.6054 -DE/DX = 0.0 ! ! D17 D(10,4,5,14) 13.0992 -DE/DX = 0.0 ! ! D18 D(2,4,9,8) 66.9663 -DE/DX = 0.0 ! ! D19 D(2,4,9,13) -103.7542 -DE/DX = 0.0 ! ! D20 D(5,4,9,8) -30.4893 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) 158.7902 -DE/DX = 0.0 ! ! D22 D(10,4,9,8) 167.1101 -DE/DX = 0.0 ! ! D23 D(10,4,9,13) -3.6103 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -0.7361 -DE/DX = 0.0 ! ! D25 D(4,5,6,17) -179.8216 -DE/DX = 0.0 ! ! D26 D(14,5,6,7) 178.5321 -DE/DX = 0.0 ! ! D27 D(14,5,6,17) -0.5534 -DE/DX = 0.0 ! ! D28 D(4,5,14,15) -1.2387 -DE/DX = 0.0 ! ! D29 D(4,5,14,16) 178.8831 -DE/DX = 0.0 ! ! D30 D(6,5,14,15) 179.5317 -DE/DX = 0.0 ! ! D31 D(6,5,14,16) -0.3466 -DE/DX = 0.0 ! ! D32 D(5,6,7,1) 69.1954 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -27.3036 -DE/DX = 0.0 ! ! D34 D(5,6,7,11) 174.1981 -DE/DX = 0.0 ! ! D35 D(17,6,7,1) -111.6996 -DE/DX = 0.0 ! ! D36 D(17,6,7,8) 151.8013 -DE/DX = 0.0 ! ! D37 D(17,6,7,11) -6.6969 -DE/DX = 0.0 ! ! D38 D(5,6,17,18) -0.4279 -DE/DX = 0.0 ! ! D39 D(5,6,17,19) -179.8357 -DE/DX = 0.0 ! ! D40 D(7,6,17,18) -179.4587 -DE/DX = 0.0 ! ! D41 D(7,6,17,19) 1.1335 -DE/DX = 0.0 ! ! D42 D(1,7,8,9) -63.996 -DE/DX = 0.0 ! ! D43 D(1,7,8,12) 108.5897 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 28.1747 -DE/DX = 0.0 ! ! D45 D(6,7,8,12) -159.2396 -DE/DX = 0.0 ! ! D46 D(11,7,8,9) -174.239 -DE/DX = 0.0 ! ! D47 D(11,7,8,12) -1.6533 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 1.2869 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) 172.0593 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) -171.3822 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 15:59:41 2018.