Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3988. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\T ransition_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.83175 -0.74321 -0.44824 C -1.78608 -1.41713 0.08209 C -0.64573 -0.71829 0.67109 C -0.6547 0.74995 0.64557 C -1.80525 1.41342 0.03494 C -2.84169 0.70823 -0.4721 H 0.5951 -2.45334 0.86802 H -3.69055 -1.26114 -0.87416 H -1.7618 -2.50673 0.10232 C 0.48074 -1.3906 1.04975 C 0.46185 1.44995 1.00003 H -1.79593 2.50331 0.01959 H -3.70762 1.20004 -0.91421 H 1.19488 1.12086 1.72961 O 1.40468 -0.0476 -1.75315 S 1.81034 -0.00597 -0.39072 O 3.1168 0.01024 0.17605 H 1.20142 -1.02943 1.77722 H 0.56287 2.50684 0.78117 Add virtual bond connecting atoms S16 and C10 Dist= 4.54D+00. Add virtual bond connecting atoms S16 and C11 Dist= 4.58D+00. Add virtual bond connecting atoms S16 and H14 Dist= 4.68D+00. Add virtual bond connecting atoms S16 and H18 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4517 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4614 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4685 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3654 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4618 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3647 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3523 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.4 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.4233 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.4788 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4221 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4242 calculate D2E/DX2 analytically ! ! R22 R(16,18) 2.4735 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6635 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.7257 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6104 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5407 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5091 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9449 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.7976 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3372 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.1435 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.7663 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.2219 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3096 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5471 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9343 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.5132 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.664 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6077 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.7279 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.5456 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 90.3742 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.7214 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.983 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 111.6121 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 124.8673 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 89.8881 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.5953 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.6167 calculate D2E/DX2 analytically ! ! A28 A(16,11,19) 114.7103 calculate D2E/DX2 analytically ! ! A29 A(10,16,11) 72.1741 calculate D2E/DX2 analytically ! ! A30 A(10,16,14) 67.127 calculate D2E/DX2 analytically ! ! A31 A(10,16,15) 113.5829 calculate D2E/DX2 analytically ! ! A32 A(10,16,17) 106.0167 calculate D2E/DX2 analytically ! ! A33 A(11,16,15) 114.1212 calculate D2E/DX2 analytically ! ! A34 A(11,16,17) 105.9765 calculate D2E/DX2 analytically ! ! A35 A(11,16,18) 66.9577 calculate D2E/DX2 analytically ! ! A36 A(14,16,15) 139.6372 calculate D2E/DX2 analytically ! ! A37 A(14,16,17) 83.2338 calculate D2E/DX2 analytically ! ! A38 A(14,16,18) 51.4827 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 130.0341 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 139.229 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 83.2083 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2076 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6652 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.0315 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0957 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0316 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7985 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7389 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.028 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2505 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -171.5272 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5842 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 9.3076 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1196 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -170.4053 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 170.5171 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0078 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 4.068 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 122.8166 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -157.9661 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -165.9835 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -47.2349 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 31.9824 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.0809 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.752 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.4971 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -9.3358 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -31.1519 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 46.6512 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 165.964 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 158.6645 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -123.5324 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -4.2195 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.1903 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.0526 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6807 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0764 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,11) 51.4113 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,14) 78.1678 calculate D2E/DX2 analytically ! ! D39 D(3,10,16,15) -57.7376 calculate D2E/DX2 analytically ! ! D40 D(3,10,16,17) 153.4453 calculate D2E/DX2 analytically ! ! D41 D(7,10,16,11) 176.5482 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,14) -156.6953 calculate D2E/DX2 analytically ! ! D43 D(7,10,16,15) 67.3993 calculate D2E/DX2 analytically ! ! D44 D(7,10,16,17) -81.4178 calculate D2E/DX2 analytically ! ! D45 D(4,11,16,10) -51.4014 calculate D2E/DX2 analytically ! ! D46 D(4,11,16,15) 57.0483 calculate D2E/DX2 analytically ! ! D47 D(4,11,16,17) -153.4893 calculate D2E/DX2 analytically ! ! D48 D(4,11,16,18) -78.2898 calculate D2E/DX2 analytically ! ! D49 D(19,11,16,10) -176.559 calculate D2E/DX2 analytically ! ! D50 D(19,11,16,15) -68.1093 calculate D2E/DX2 analytically ! ! D51 D(19,11,16,17) 81.3531 calculate D2E/DX2 analytically ! ! D52 D(19,11,16,18) 156.5526 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831752 -0.743206 -0.448241 2 6 0 -1.786083 -1.417131 0.082086 3 6 0 -0.645730 -0.718285 0.671091 4 6 0 -0.654695 0.749946 0.645566 5 6 0 -1.805247 1.413419 0.034939 6 6 0 -2.841686 0.708227 -0.472103 7 1 0 0.595097 -2.453336 0.868020 8 1 0 -3.690549 -1.261142 -0.874158 9 1 0 -1.761799 -2.506728 0.102323 10 6 0 0.480736 -1.390598 1.049750 11 6 0 0.461845 1.449947 1.000030 12 1 0 -1.795929 2.503309 0.019592 13 1 0 -3.707624 1.200041 -0.914209 14 1 0 1.194884 1.120859 1.729608 15 8 0 1.404683 -0.047600 -1.753148 16 16 0 1.810342 -0.005966 -0.390718 17 8 0 3.116795 0.010241 0.176049 18 1 0 1.201419 -1.029427 1.777221 19 1 0 0.562873 2.506839 0.781173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352348 0.000000 3 C 2.456057 1.461409 0.000000 4 C 2.857533 2.508739 1.468480 0.000000 5 C 2.436844 2.831007 2.508651 1.461791 0.000000 6 C 1.451663 2.436918 2.857280 2.456390 1.352255 7 H 4.049738 2.713196 2.142157 3.445647 4.626821 8 H 1.089585 2.136756 3.457371 3.945940 3.396189 9 H 2.134931 1.090055 2.183492 3.482344 3.920967 10 C 3.692651 2.464862 1.365398 2.456521 3.757402 11 C 4.213691 3.757118 2.456858 1.364664 2.464232 12 H 3.439718 3.920950 3.482252 2.183699 1.090038 13 H 2.181854 3.396250 3.945674 3.457725 2.136691 14 H 4.942829 4.247574 2.809051 2.175699 3.458075 15 O 4.487096 3.927427 3.245142 3.260513 3.954173 16 S 4.700624 3.892198 2.768958 2.778794 3.907470 17 O 6.028485 5.107292 3.864248 3.871918 5.120090 18 H 4.615308 3.456728 2.175383 2.809265 4.247715 19 H 4.857749 4.626430 3.445905 2.141853 2.713010 6 7 8 9 10 6 C 0.000000 7 H 4.858280 0.000000 8 H 2.181887 4.777371 0.000000 9 H 3.439776 2.478730 2.495010 0.000000 10 C 4.214213 1.084212 4.595411 2.678120 0.000000 11 C 3.691970 3.907787 5.301411 4.626635 2.841043 12 H 2.134875 5.568228 4.308070 5.010836 4.626764 13 H 1.089581 5.919199 2.461568 4.308098 5.301972 14 H 4.616459 3.725178 6.026689 4.954737 2.698079 15 O 4.499333 3.648769 5.310998 4.417770 3.242462 16 S 4.707235 3.008465 5.662948 4.388290 2.400001 17 O 6.034135 3.592631 7.004233 5.490105 3.110387 18 H 4.942226 1.794934 5.569098 3.710574 1.085837 19 H 4.049287 4.961040 5.918564 5.567835 3.907543 11 12 13 14 15 11 C 0.000000 12 H 2.677382 0.000000 13 H 4.594696 2.495009 0.000000 14 H 1.085324 3.712181 5.570514 0.000000 15 O 3.272855 4.460231 5.328800 3.679525 0.000000 16 S 2.423284 4.412483 5.672428 2.478771 1.422149 17 O 3.130568 5.511327 7.012630 2.709384 2.580014 18 H 2.701535 4.955157 6.026029 2.150823 3.669987 19 H 1.084032 2.478702 4.776943 1.794410 3.695482 16 17 18 19 16 S 0.000000 17 O 1.424186 0.000000 18 H 2.473503 2.704316 0.000000 19 H 3.040345 3.622388 3.728945 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831752 -0.743206 0.448241 2 6 0 1.786083 -1.417131 -0.082086 3 6 0 0.645730 -0.718285 -0.671091 4 6 0 0.654695 0.749946 -0.645566 5 6 0 1.805247 1.413419 -0.034939 6 6 0 2.841686 0.708227 0.472103 7 1 0 -0.595097 -2.453336 -0.868020 8 1 0 3.690549 -1.261142 0.874158 9 1 0 1.761799 -2.506728 -0.102323 10 6 0 -0.480736 -1.390598 -1.049750 11 6 0 -0.461845 1.449947 -1.000030 12 1 0 1.795929 2.503309 -0.019592 13 1 0 3.707624 1.200041 0.914209 14 1 0 -1.194884 1.120859 -1.729608 15 8 0 -1.404683 -0.047600 1.753148 16 16 0 -1.810342 -0.005966 0.390718 17 8 0 -3.116795 0.010241 -0.176049 18 1 0 -1.201419 -1.029427 -1.777221 19 1 0 -0.562873 2.506839 -0.781173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9680449 0.7024929 0.6582558 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.351235714000 -1.404455655494 0.847052688582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.375207717929 -2.677989401007 -0.155120102292 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.220252812074 -1.357361918913 -1.268178243193 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.237194120632 1.417192571427 -1.219942983651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.411422263312 2.670974905558 -0.066025184305 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.370008168167 1.338355215322 0.892145333565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.124570294324 -4.636133208371 -1.640320120816 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.974126878160 -2.383212799422 1.651919173923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.329317672506 -4.737029327647 -0.193362490044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.908459386451 -2.627849430644 -1.983740050945 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.872760736889 2.740002688603 -1.889782867618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.393813731201 4.730568519982 -0.037023557344 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.006393807344 2.267749034494 1.727604595271 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.258003672287 2.118116451935 -3.268485480196 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 O15 Shell 15 SP 6 bf 39 - 42 -2.654466256621 -0.089951067891 3.312969547468 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.421050672407 -0.011274233897 0.738349972240 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 O17 Shell 17 SP 6 bf 52 - 55 -5.889889048845 0.019352480815 -0.332684438917 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 H18 Shell 18 S 6 bf 56 - 56 -2.270352906288 -1.945335195827 -3.358461010561 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 -1.063676050709 4.737239114707 -1.476203075353 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 337.4667624591 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) = 0.345263728764E-02 A.U. after 21 cycles NFock= 20 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=7.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.58D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.68D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.64D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.28D-08 Max=6.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.71D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.12D-09 Max=3.40D-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 -- -1.17775 -1.10869 -1.09337 -1.03209 -0.99907 Alpha occ. eigenvalues -- -0.91201 -0.85730 -0.78165 -0.73626 -0.73051 Alpha occ. eigenvalues -- -0.64135 -0.62071 -0.60279 -0.55260 -0.55198 Alpha occ. eigenvalues -- -0.54186 -0.53780 -0.53224 -0.52035 -0.51026 Alpha occ. eigenvalues -- -0.48262 -0.46630 -0.44247 -0.43328 -0.43023 Alpha occ. eigenvalues -- -0.41470 -0.40204 -0.33098 -0.32932 Alpha virt. eigenvalues -- -0.05213 -0.01483 0.01796 0.02740 0.04243 Alpha virt. eigenvalues -- 0.08161 0.10413 0.12892 0.13301 0.14584 Alpha virt. eigenvalues -- 0.15827 0.17126 0.17765 0.18409 0.19722 Alpha virt. eigenvalues -- 0.19777 0.20280 0.20418 0.20850 0.21372 Alpha virt. eigenvalues -- 0.21487 0.21490 0.22107 0.29388 0.29876 Alpha virt. eigenvalues -- 0.30509 0.30897 0.34243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17775 -1.10869 -1.09337 -1.03209 -0.99907 1 1 C 1S 0.00834 0.29701 -0.04375 0.38823 0.17207 2 1PX -0.00554 -0.09796 0.01312 -0.03755 -0.07612 3 1PY 0.00159 0.04534 -0.00674 0.06424 -0.11717 4 1PZ -0.00227 -0.04846 0.00703 -0.01954 -0.03950 5 2 C 1S 0.01780 0.32731 -0.04587 0.17519 0.37909 6 1PX -0.00940 -0.01585 0.00047 0.15241 -0.03724 7 1PY 0.00695 0.11570 -0.01551 0.06219 0.00394 8 1PZ -0.00267 -0.00594 0.00178 0.07305 -0.01793 9 3 C 1S 0.05928 0.41241 -0.05953 -0.25154 0.30247 10 1PX -0.02485 0.02790 -0.00121 0.18424 -0.00330 11 1PY 0.00915 0.05648 -0.00567 -0.02620 -0.20483 12 1PZ 0.00340 0.03292 0.00496 0.06860 0.01350 13 4 C 1S 0.05831 0.41207 -0.06039 -0.25040 -0.30435 14 1PX -0.02427 0.02730 -0.00091 0.18425 0.00138 15 1PY -0.00959 -0.05810 0.00495 0.02223 -0.20427 16 1PZ 0.00291 0.03076 0.00496 0.06942 -0.02007 17 5 C 1S 0.01740 0.32708 -0.04652 0.17636 -0.37877 18 1PX -0.00920 -0.01730 0.00093 0.15132 0.03816 19 1PY -0.00675 -0.11517 0.01544 -0.06664 0.00259 20 1PZ -0.00283 -0.00968 0.00234 0.07077 0.01834 21 6 C 1S 0.00829 0.29696 -0.04394 0.38866 -0.17040 22 1PX -0.00550 -0.09855 0.01334 -0.03866 0.07455 23 1PY -0.00149 -0.04241 0.00619 -0.06274 -0.11978 24 1PZ -0.00230 -0.04985 0.00728 -0.02171 0.03552 25 7 H 1S 0.02214 0.06603 -0.01755 -0.10640 0.14107 26 8 H 1S 0.00149 0.08436 -0.01287 0.14438 0.06907 27 9 H 1S 0.00607 0.10032 -0.01451 0.04563 0.17323 28 10 C 1S 0.06524 0.20270 -0.05246 -0.31736 0.30550 29 1PX -0.00751 0.08898 0.00007 -0.05523 0.10074 30 1PY 0.02554 0.06496 -0.01432 -0.07965 -0.00142 31 1PZ 0.01825 0.03270 0.00533 -0.01252 0.03696 32 11 C 1S 0.06276 0.20237 -0.05310 -0.31556 -0.30713 33 1PX -0.00706 0.08796 -0.00031 -0.05375 -0.10139 34 1PY -0.02573 -0.06723 0.01418 0.08076 0.00169 35 1PZ 0.01629 0.03036 0.00523 -0.00963 -0.03714 36 12 H 1S 0.00585 0.10024 -0.01482 0.04617 -0.17324 37 13 H 1S 0.00148 0.08434 -0.01293 0.14454 -0.06839 38 14 H 1S 0.03752 0.07061 -0.03754 -0.14258 -0.09353 39 15 O 1S 0.44658 0.02226 0.58733 0.05691 -0.00195 40 1PX -0.10011 0.01830 -0.03171 -0.02486 0.00041 41 1PY 0.00722 0.00010 0.00553 0.00048 -0.01085 42 1PZ -0.24344 -0.00887 -0.17994 -0.00415 -0.00003 43 16 S 1S 0.63481 -0.02789 -0.00730 -0.01889 0.00008 44 1PX -0.15116 0.11721 0.30439 -0.09337 0.00069 45 1PY -0.00535 -0.00078 -0.01088 -0.00061 -0.04554 46 1PZ 0.14270 0.00201 0.36866 0.06817 -0.00246 47 1D 0 0.04237 0.00535 0.07488 0.00302 -0.00009 48 1D+1 0.07647 -0.01493 -0.00900 0.01544 -0.00031 49 1D-1 -0.00375 0.00014 -0.00271 -0.00051 0.00341 50 1D+2 0.05260 -0.01214 -0.04264 0.00717 0.00002 51 1D-2 -0.00233 0.00033 0.00022 -0.00029 -0.00400 52 17 O 1S 0.42944 -0.15401 -0.57024 0.08829 -0.00038 53 1PX 0.22508 -0.04625 -0.17718 0.00899 0.00003 54 1PY -0.00388 0.00079 0.00134 -0.00054 -0.01099 55 1PZ 0.12630 -0.03185 -0.04620 0.03011 -0.00056 56 18 H 1S 0.03836 0.07069 -0.03757 -0.14310 0.09310 57 19 H 1S 0.02096 0.06589 -0.01787 -0.10561 -0.14158 6 7 8 9 10 O O O O O Eigenvalues -- -0.91201 -0.85730 -0.78165 -0.73626 -0.73051 1 1 C 1S -0.28253 0.29480 0.10006 0.24064 -0.04408 2 1PX 0.06610 0.15541 0.10721 0.06429 -0.05802 3 1PY 0.18626 0.11431 0.20099 -0.15119 -0.02384 4 1PZ 0.03651 0.08141 0.05442 0.03147 -0.02464 5 2 C 1S -0.28596 -0.19065 -0.28731 -0.12634 0.04632 6 1PX -0.16646 0.14933 -0.01881 0.25881 -0.00150 7 1PY -0.01116 -0.01835 0.19958 0.00940 0.00845 8 1PZ -0.07976 0.08148 -0.01091 0.13438 0.00968 9 3 C 1S 0.13137 -0.19639 0.20905 -0.21043 -0.02020 10 1PX -0.15874 -0.21459 -0.03655 -0.13293 0.03592 11 1PY -0.08481 -0.06600 0.31126 0.12745 0.03676 12 1PZ -0.06327 -0.08780 -0.02622 -0.06002 0.06217 13 4 C 1S -0.13340 -0.19464 0.20875 0.20773 -0.03959 14 1PX 0.15719 -0.21438 -0.04049 0.13837 0.02131 15 1PY -0.08887 0.07286 -0.30990 0.11853 -0.05029 16 1PZ 0.06000 -0.08551 -0.03686 0.06987 0.05294 17 5 C 1S 0.28539 -0.19138 -0.28727 0.13035 0.03290 18 1PX 0.16738 0.14812 -0.02113 -0.25789 0.02357 19 1PY -0.01598 0.01363 -0.19889 0.01607 -0.01037 20 1PZ 0.07978 0.08119 -0.01738 -0.13238 0.02211 21 6 C 1S 0.28421 0.29310 0.10044 -0.24418 -0.02039 22 1PX -0.06309 0.15398 0.10450 -0.07199 -0.05036 23 1PY 0.18782 -0.12015 -0.20389 -0.14605 0.03981 24 1PZ -0.03005 0.07759 0.04770 -0.03867 -0.01993 25 7 H 1S 0.16102 0.13403 -0.18333 0.15665 -0.06672 26 8 H 1S -0.13830 0.18968 0.05167 0.19084 -0.04745 27 9 H 1S -0.11814 -0.07564 -0.24903 -0.06780 0.01468 28 10 C 1S 0.35539 0.27897 -0.17046 0.24092 -0.09474 29 1PX 0.03125 -0.10737 0.06240 -0.20426 -0.05765 30 1PY -0.00083 -0.00813 0.17579 -0.06301 0.05281 31 1PZ 0.00408 -0.05080 0.01719 -0.08880 0.04842 32 11 C 1S -0.35512 0.28067 -0.17036 -0.25035 -0.06801 33 1PX -0.03205 -0.10663 0.05979 0.19758 -0.07609 34 1PY 0.00003 0.01132 -0.17696 -0.07352 -0.04535 35 1PZ -0.00447 -0.05023 0.01077 0.09025 0.03528 36 12 H 1S 0.11792 -0.07596 -0.24908 0.06876 0.00762 37 13 H 1S 0.13921 0.18873 0.05193 -0.19492 -0.02823 38 14 H 1S -0.14430 0.19440 -0.08292 -0.20970 -0.00179 39 15 O 1S -0.00191 -0.05376 -0.00954 -0.02497 -0.50000 40 1PX 0.00042 0.01579 0.00468 -0.00279 -0.06225 41 1PY -0.01661 0.00012 0.00073 -0.03214 0.01018 42 1PZ -0.00064 -0.02155 -0.00386 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1PY 1.61955 42 1PZ 0.00000 1.47970 43 16 S 1S 0.00000 0.00000 1.83778 44 1PX 0.00000 0.00000 0.00000 0.82344 45 1PY 0.00000 0.00000 0.00000 0.00000 0.75723 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 0.81416 47 1D 0 0.00000 0.10871 48 1D+1 0.00000 0.00000 0.21195 49 1D-1 0.00000 0.00000 0.00000 0.05381 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.07048 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 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0.83416 26 8 H 1S 0.84962 27 9 H 1S 0.84403 28 10 C 1S 1.13219 29 1PX 1.05912 30 1PY 1.13446 31 1PZ 1.08005 32 11 C 1S 1.13208 33 1PX 1.05947 34 1PY 1.13010 35 1PZ 1.08084 36 12 H 1S 0.84418 37 13 H 1S 0.84957 38 14 H 1S 0.82389 39 15 O 1S 1.87439 40 1PX 1.65457 41 1PY 1.61955 42 1PZ 1.47970 43 16 S 1S 1.83778 44 1PX 0.82344 45 1PY 0.75723 46 1PZ 0.81416 47 1D 0 0.10871 48 1D+1 0.21195 49 1D-1 0.05381 50 1D+2 0.07048 51 1D-2 0.04485 52 17 O 1S 1.87398 53 1PX 1.52725 54 1PY 1.62866 55 1PZ 1.62729 56 18 H 1S 0.82325 57 19 H 1S 0.83454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123596 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.941514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943328 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124527 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849622 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844029 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.405816 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.402491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844183 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849574 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823892 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628219 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.722407 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.657177 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823250 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834543 Mulliken charges: 1 1 C -0.123596 2 C -0.174171 3 C 0.058486 4 C 0.056672 5 C -0.173498 6 C -0.124527 7 H 0.165837 8 H 0.150378 9 H 0.155971 10 C -0.405816 11 C -0.402491 12 H 0.155817 13 H 0.150426 14 H 0.176108 15 O -0.628219 16 S 1.277593 17 O -0.657177 18 H 0.176750 19 H 0.165457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026782 2 C -0.018200 3 C 0.058486 4 C 0.056672 5 C -0.017680 6 C 0.025899 10 C -0.063228 11 C -0.060927 15 O -0.628219 16 S 1.277593 17 O -0.657177 APT charges: 1 1 C -0.123596 2 C -0.174171 3 C 0.058486 4 C 0.056672 5 C -0.173498 6 C -0.124527 7 H 0.165837 8 H 0.150378 9 H 0.155971 10 C -0.405816 11 C -0.402491 12 H 0.155817 13 H 0.150426 14 H 0.176108 15 O -0.628219 16 S 1.277593 17 O -0.657177 18 H 0.176750 19 H 0.165457 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026782 2 C -0.018200 3 C 0.058486 4 C 0.056672 5 C -0.017680 6 C 0.025899 10 C -0.063228 11 C -0.060927 15 O -0.628219 16 S 1.277593 17 O -0.657177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2739 Y= 0.0642 Z= -1.9022 Tot= 3.7869 N-N= 3.374667624591D+02 E-N=-6.030457358760D+02 KE=-3.433575494344D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177751 -0.910269 2 O -1.108688 -1.100437 3 O -1.093369 -0.873360 4 O -1.032089 -1.025083 5 O -0.999072 -1.003728 6 O -0.912011 -0.910842 7 O -0.857302 -0.858567 8 O -0.781646 -0.776661 9 O -0.736261 -0.735449 10 O -0.730510 -0.606344 11 O -0.641347 -0.624104 12 O -0.620707 -0.577086 13 O -0.602787 -0.608300 14 O -0.552597 -0.419663 15 O -0.551975 -0.452325 16 O -0.541858 -0.437844 17 O -0.537803 -0.519582 18 O -0.532238 -0.417612 19 O -0.520353 -0.530511 20 O -0.510262 -0.481355 21 O -0.482615 -0.441430 22 O -0.466296 -0.448620 23 O -0.442471 -0.437862 24 O -0.433284 -0.269551 25 O -0.430232 -0.270003 26 O -0.414704 -0.387502 27 O -0.402037 -0.407457 28 O -0.330977 -0.323315 29 O -0.329322 -0.313015 30 V -0.052130 -0.299455 31 V -0.014831 -0.164979 32 V 0.017964 -0.259614 33 V 0.027402 -0.239041 34 V 0.042427 -0.101085 35 V 0.081613 -0.238708 36 V 0.104125 -0.033047 37 V 0.128917 -0.216434 38 V 0.133007 -0.209172 39 V 0.145844 -0.230161 40 V 0.158274 -0.196657 41 V 0.171263 -0.215087 42 V 0.177646 -0.197589 43 V 0.184093 -0.208858 44 V 0.197223 -0.235244 45 V 0.197766 -0.220910 46 V 0.202800 -0.239735 47 V 0.204182 -0.241938 48 V 0.208497 -0.268318 49 V 0.213725 -0.224448 50 V 0.214872 -0.230353 51 V 0.214905 -0.230571 52 V 0.221068 -0.232465 53 V 0.293882 -0.069119 54 V 0.298763 -0.124014 55 V 0.305093 -0.091650 56 V 0.308972 -0.106139 57 V 0.342435 -0.038675 Total kinetic energy from orbitals=-3.433575494344D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.180 -0.848 79.500 32.133 -0.205 56.396 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008077 0.000024047 0.000003631 2 6 -0.000017200 -0.000030221 -0.000016838 3 6 -0.000041994 0.000052375 -0.000006583 4 6 0.000036303 0.000010764 0.000017675 5 6 0.000005897 0.000034893 -0.000004595 6 6 0.000002641 -0.000031849 0.000001989 7 1 -0.000024045 -0.000025400 -0.000011868 8 1 -0.000003906 -0.000010338 0.000001236 9 1 -0.000002215 0.000011854 -0.000004546 10 6 -0.003371084 -0.003637726 0.003810527 11 6 -0.003160470 0.003395923 0.003257454 12 1 -0.000000140 -0.000011339 -0.000003345 13 1 -0.000005179 0.000010410 -0.000000001 14 1 -0.000015064 -0.000020419 -0.000002977 15 8 -0.000000512 0.000024342 -0.000018010 16 16 0.006620435 0.000178540 -0.007012417 17 8 0.000007904 -0.000009030 0.000003648 18 1 -0.000003598 0.000019025 -0.000001612 19 1 -0.000035849 0.000014147 -0.000013369 ------------------------------------------------------------------- Cartesian Forces: Max 0.007012417 RMS 0.001697789 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004567387 RMS 0.000674132 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 --- -0.01968 0.00492 0.00572 0.00683 0.00815 Eigenvalues --- 0.00856 0.01050 0.01316 0.01492 0.01590 Eigenvalues --- 0.01707 0.01957 0.02006 0.02224 0.02299 Eigenvalues --- 0.02547 0.02864 0.03011 0.03170 0.03485 Eigenvalues --- 0.03532 0.04206 0.06494 0.07906 0.10134 Eigenvalues --- 0.10360 0.10913 0.11042 0.11056 0.11418 Eigenvalues --- 0.14741 0.14836 0.15973 0.22859 0.23486 Eigenvalues --- 0.25888 0.26180 0.27001 0.27112 0.27497 Eigenvalues --- 0.27973 0.30186 0.36900 0.38585 0.42219 Eigenvalues --- 0.49978 0.52617 0.57686 0.61889 0.64547 Eigenvalues --- 0.70872 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D27 D19 1 -0.51316 -0.51072 0.30867 -0.30574 0.24368 D30 R19 R22 A29 A39 1 -0.24215 -0.13291 -0.13063 0.10303 -0.08677 RFO step: Lambda0=1.746367794D-03 Lambda=-4.09706879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02990315 RMS(Int)= 0.00104324 Iteration 2 RMS(Cart)= 0.00093269 RMS(Int)= 0.00034941 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00034940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55557 0.00002 0.00000 0.00510 0.00516 2.56073 R2 2.74325 0.00005 0.00000 -0.00726 -0.00714 2.73611 R3 2.05902 0.00001 0.00000 -0.00010 -0.00010 2.05892 R4 2.76166 0.00000 0.00000 -0.00850 -0.00857 2.75310 R5 2.05991 -0.00001 0.00000 -0.00034 -0.00034 2.05957 R6 2.77503 0.00076 0.00000 -0.01808 -0.01845 2.75658 R7 2.58023 0.00047 0.00000 0.01842 0.01819 2.59842 R8 2.76238 -0.00002 0.00000 -0.00900 -0.00905 2.75334 R9 2.57884 0.00038 0.00000 0.01930 0.01928 2.59812 R10 2.55539 0.00004 0.00000 0.00523 0.00530 2.56069 R11 2.05987 -0.00001 0.00000 -0.00030 -0.00030 2.05957 R12 2.05901 0.00001 0.00000 -0.00006 -0.00006 2.05895 R13 2.04886 0.00002 0.00000 0.00010 0.00010 2.04896 R14 4.53535 0.00457 0.00000 -0.09177 -0.09195 4.44339 R15 2.05194 -0.00009 0.00000 0.00026 0.00041 2.05235 R16 2.05097 -0.00004 0.00000 0.00094 0.00131 2.05228 R17 4.57934 0.00416 0.00000 -0.13392 -0.13429 4.44506 R18 2.04852 0.00001 0.00000 0.00026 0.00026 2.04878 R19 4.68420 0.00106 0.00000 -0.01117 -0.01086 4.67334 R20 2.68747 0.00002 0.00000 0.00510 0.00510 2.69257 R21 2.69132 0.00001 0.00000 0.00431 0.00431 2.69563 R22 4.67424 0.00118 0.00000 -0.00240 -0.00214 4.67211 A1 2.10598 0.00008 0.00000 -0.00131 -0.00131 2.10467 A2 2.12451 -0.00005 0.00000 -0.00187 -0.00187 2.12264 A3 2.05269 -0.00003 0.00000 0.00317 0.00317 2.05586 A4 2.12128 -0.00002 0.00000 -0.00259 -0.00277 2.11851 A5 2.12073 0.00000 0.00000 -0.00123 -0.00114 2.11959 A6 2.04107 0.00001 0.00000 0.00378 0.00387 2.04494 A7 2.05596 -0.00006 0.00000 0.00365 0.00385 2.05980 A8 2.11773 0.00002 0.00000 0.00147 0.00218 2.11991 A9 2.09690 0.00007 0.00000 -0.00820 -0.00926 2.08764 A10 2.05541 -0.00007 0.00000 0.00397 0.00406 2.05947 A11 2.09827 0.00011 0.00000 -0.00913 -0.00999 2.08828 A12 2.11725 -0.00001 0.00000 0.00185 0.00242 2.11967 A13 2.12140 -0.00001 0.00000 -0.00268 -0.00283 2.11856 A14 2.04089 0.00001 0.00000 0.00390 0.00398 2.04487 A15 2.12081 0.00000 0.00000 -0.00127 -0.00119 2.11961 A16 2.10598 0.00008 0.00000 -0.00125 -0.00123 2.10475 A17 2.05264 -0.00003 0.00000 0.00319 0.00318 2.05582 A18 2.12455 -0.00005 0.00000 -0.00194 -0.00195 2.12260 A19 2.12137 0.00011 0.00000 -0.00777 -0.00769 2.11368 A20 1.57733 0.00077 0.00000 0.02505 0.02538 1.60270 A21 2.17680 0.00009 0.00000 -0.00958 -0.01068 2.16612 A22 1.98938 -0.00019 0.00000 -0.01705 -0.01728 1.97210 A23 1.94800 0.00002 0.00000 0.00205 0.00144 1.94944 A24 2.17935 0.00006 0.00000 -0.01114 -0.01260 2.16674 A25 1.56884 0.00084 0.00000 0.03242 0.03289 1.60173 A26 2.12224 0.00010 0.00000 -0.00818 -0.00818 2.11406 A27 1.94808 0.00002 0.00000 0.00217 0.00138 1.94946 A28 2.00207 -0.00027 0.00000 -0.03148 -0.03166 1.97041 A29 1.25968 -0.00096 0.00000 0.02591 0.02529 1.28496 A30 1.17159 -0.00055 0.00000 0.02117 0.02170 1.19328 A31 1.98240 0.00007 0.00000 -0.00222 -0.00195 1.98045 A32 1.85034 0.00023 0.00000 0.02861 0.02820 1.87854 A33 1.99179 0.00004 0.00000 -0.01549 -0.01538 1.97641 A34 1.84964 0.00024 0.00000 0.02908 0.02867 1.87831 A35 1.16863 -0.00052 0.00000 0.02441 0.02444 1.19308 A36 2.43713 -0.00020 0.00000 -0.00969 -0.01029 2.42684 A37 1.45270 0.00031 0.00000 0.02936 0.02928 1.48198 A38 0.89854 -0.00010 0.00000 0.01857 0.01983 0.91837 A39 2.26952 -0.00004 0.00000 -0.03373 -0.03383 2.23570 A40 2.43001 -0.00019 0.00000 0.00132 0.00120 2.43120 A41 1.45226 0.00031 0.00000 0.03000 0.02984 1.48210 D1 0.02108 -0.00007 0.00000 0.00579 0.00579 0.02687 D2 -3.13575 -0.00007 0.00000 0.00230 0.00231 -3.13344 D3 -3.12469 -0.00002 0.00000 0.00487 0.00488 -3.11981 D4 0.00167 -0.00002 0.00000 0.00139 0.00139 0.00306 D5 0.00055 0.00000 0.00000 -0.00094 -0.00094 -0.00039 D6 3.13807 0.00005 0.00000 -0.00174 -0.00174 3.13634 D7 -3.13704 -0.00005 0.00000 -0.00005 -0.00004 -3.13708 D8 0.00049 0.00000 0.00000 -0.00084 -0.00084 -0.00036 D9 -0.02183 0.00007 0.00000 -0.00357 -0.00359 -0.02542 D10 -2.99371 -0.00017 0.00000 0.01775 0.01776 -2.97595 D11 3.13434 0.00007 0.00000 -0.00020 -0.00021 3.13412 D12 0.16245 -0.00017 0.00000 0.02112 0.02114 0.18359 D13 0.00209 0.00001 0.00000 -0.00324 -0.00325 -0.00116 D14 -2.97413 -0.00023 0.00000 0.01866 0.01842 -2.95572 D15 2.97609 0.00023 0.00000 -0.02334 -0.02307 2.95302 D16 -0.00014 -0.00001 0.00000 -0.00144 -0.00140 -0.00154 D17 0.07100 0.00000 0.00000 0.02595 0.02597 0.09697 D18 2.14355 0.00036 0.00000 0.02006 0.01998 2.16353 D19 -2.75703 -0.00092 0.00000 0.08880 0.08856 -2.66846 D20 -2.89696 -0.00022 0.00000 0.04661 0.04638 -2.85057 D21 -0.82440 0.00013 0.00000 0.04071 0.04039 -0.78401 D22 0.55820 -0.00114 0.00000 0.10946 0.10898 0.66717 D23 0.01886 -0.00007 0.00000 0.00813 0.00816 0.02702 D24 -3.13726 -0.00007 0.00000 0.00462 0.00464 -3.13263 D25 2.99319 0.00018 0.00000 -0.01511 -0.01515 2.97803 D26 -0.16294 0.00018 0.00000 -0.01863 -0.01867 -0.18161 D27 -0.54370 0.00105 0.00000 -0.12170 -0.12111 -0.66481 D28 0.81422 -0.00003 0.00000 -0.02883 -0.02868 0.78553 D29 2.89662 0.00027 0.00000 -0.04731 -0.04714 2.84948 D30 2.76922 0.00081 0.00000 -0.09916 -0.09878 2.67044 D31 -2.15605 -0.00026 0.00000 -0.00630 -0.00635 -2.16240 D32 -0.07364 0.00003 0.00000 -0.02478 -0.02481 -0.09845 D33 -0.02077 0.00007 0.00000 -0.00614 -0.00614 -0.02691 D34 3.12506 0.00002 0.00000 -0.00533 -0.00532 3.11974 D35 3.13602 0.00007 0.00000 -0.00250 -0.00251 3.13351 D36 -0.00133 0.00002 0.00000 -0.00169 -0.00170 -0.00303 D37 0.89730 -0.00060 0.00000 -0.02275 -0.02295 0.87435 D38 1.36429 -0.00063 0.00000 -0.02137 -0.02188 1.34241 D39 -1.00771 -0.00029 0.00000 -0.01510 -0.01527 -1.02298 D40 2.67813 -0.00062 0.00000 0.00666 0.00695 2.68508 D41 3.08135 -0.00011 0.00000 -0.02334 -0.02356 3.05778 D42 -2.73485 -0.00014 0.00000 -0.02196 -0.02250 -2.75735 D43 1.17634 0.00019 0.00000 -0.01569 -0.01588 1.16046 D44 -1.42101 -0.00013 0.00000 0.00607 0.00634 -1.41467 D45 -0.89712 0.00060 0.00000 0.02243 0.02246 -0.87466 D46 0.99568 0.00032 0.00000 0.03234 0.03209 1.02777 D47 -2.67889 0.00063 0.00000 -0.00632 -0.00679 -2.68569 D48 -1.36642 0.00065 0.00000 0.02348 0.02356 -1.34286 D49 -3.08154 0.00010 0.00000 0.02373 0.02411 -3.05743 D50 -1.18873 -0.00017 0.00000 0.03365 0.03374 -1.15499 D51 1.41988 0.00014 0.00000 -0.00502 -0.00514 1.41473 D52 2.73236 0.00015 0.00000 0.02478 0.02521 2.75756 Item Value Threshold Converged? Maximum Force 0.004567 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.144126 0.001800 NO RMS Displacement 0.029909 0.001200 NO Predicted change in Energy= 7.354628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845968 -0.742136 -0.435058 2 6 0 -1.793784 -1.417274 0.087755 3 6 0 -0.654328 -0.716894 0.665331 4 6 0 -0.660424 0.741542 0.637259 5 6 0 -1.805212 1.409239 0.031869 6 6 0 -2.851687 0.705452 -0.463872 7 1 0 0.620112 -2.438745 0.798654 8 1 0 -3.709026 -1.261919 -0.849836 9 1 0 -1.771526 -2.506702 0.109728 10 6 0 0.494014 -1.384847 1.020077 11 6 0 0.481160 1.432936 0.967436 12 1 0 -1.791648 2.498822 0.010501 13 1 0 -3.718634 1.201450 -0.899192 14 1 0 1.165676 1.137717 1.757195 15 8 0 1.430599 -0.018769 -1.715694 16 16 0 1.813090 0.004378 -0.343341 17 8 0 3.130720 0.020715 0.202913 18 1 0 1.175458 -1.053769 1.798242 19 1 0 0.598988 2.478217 0.704905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355078 0.000000 3 C 2.452505 1.456875 0.000000 4 C 2.850924 2.499389 1.458719 0.000000 5 C 2.435079 2.827088 2.499250 1.457003 0.000000 6 C 1.447886 2.435039 2.850711 2.452637 1.355059 7 H 4.051449 2.715820 2.146332 3.432207 4.612715 8 H 1.089534 2.138075 3.453110 3.939453 3.396616 9 H 2.136565 1.089877 2.181798 3.473317 3.916860 10 C 3.699456 2.470687 1.375026 2.449654 3.750988 11 C 4.215176 3.751387 2.449973 1.374866 2.470495 12 H 3.437139 3.916858 3.473201 2.181863 1.089877 13 H 2.180480 3.396590 3.939257 3.453237 2.138044 14 H 4.942986 4.251284 2.818539 2.178498 3.446252 15 O 4.522424 3.950303 3.240922 3.238338 3.945080 16 S 4.719377 3.900830 2.761485 2.761025 3.899555 17 O 6.058857 5.131453 3.883874 3.883428 5.130368 18 H 4.610489 3.445910 2.178322 2.818064 4.250985 19 H 4.851589 4.613142 3.432361 2.146330 2.715855 6 7 8 9 10 6 C 0.000000 7 H 4.851117 0.000000 8 H 2.180493 4.779527 0.000000 9 H 3.437106 2.489814 2.494826 0.000000 10 C 4.214875 1.084264 4.601873 2.686999 0.000000 11 C 3.699425 3.877848 5.303054 4.618550 2.818304 12 H 2.136560 5.551336 4.308097 5.006548 4.618049 13 H 1.089548 5.912564 2.463882 4.308078 5.302728 14 H 4.610770 3.742662 6.026408 4.962166 2.712527 15 O 4.519903 3.582613 5.358253 4.446974 3.198093 16 S 4.718705 2.948931 5.688041 4.400030 2.351343 17 O 6.058271 3.564688 7.038150 5.516206 3.097673 18 H 4.942662 1.796035 5.560020 3.694158 1.086057 19 H 4.051653 4.917901 5.913106 5.551846 3.877321 11 12 13 14 15 11 C 0.000000 12 H 2.686539 0.000000 13 H 4.601755 2.494793 0.000000 14 H 1.086018 3.694497 5.560300 0.000000 15 O 3.195007 4.438568 5.354457 3.669959 0.000000 16 S 2.352223 4.397907 5.686995 2.473025 1.424846 17 O 3.098230 5.514321 7.037216 2.743151 2.563790 18 H 2.712193 4.961918 6.026134 2.191892 3.672065 19 H 1.084167 2.489530 4.779657 1.795937 3.575726 16 17 18 19 16 S 0.000000 17 O 1.426467 0.000000 18 H 2.472372 2.742743 0.000000 19 H 2.948346 3.563843 3.742009 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.854969 -0.722343 0.444382 2 6 0 1.803065 -1.413586 -0.057531 3 6 0 0.656874 -0.731243 -0.643313 4 6 0 0.656030 0.727472 -0.646708 5 6 0 1.801052 1.413497 -0.062626 6 6 0 2.853805 0.725541 0.441965 7 1 0 -0.609918 -2.461596 -0.731967 8 1 0 3.722944 -1.228956 0.865151 9 1 0 1.785986 -2.503328 -0.055894 10 6 0 -0.490243 -1.412134 -0.976787 11 6 0 -0.490806 1.406158 -0.984948 12 1 0 1.782306 2.503211 -0.064660 13 1 0 3.720841 1.234922 0.861361 14 1 0 -1.178455 1.090725 -1.764100 15 8 0 -1.417556 0.008190 1.734406 16 16 0 -1.808124 -0.000091 0.364160 17 8 0 -3.128969 -0.001793 -0.174516 18 1 0 -1.177801 -1.101158 -1.757860 19 1 0 -0.612196 2.456289 -0.744307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0172044 0.7019716 0.6547036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8937114298 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Transition_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011929 -0.000363 -0.001555 Ang= 1.38 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) = 0.394324659942E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437662 0.000926594 -0.000194548 2 6 0.000800857 0.000047968 0.000664603 3 6 -0.002298379 0.001865321 -0.001071829 4 6 -0.002479012 -0.001906378 -0.001010460 5 6 0.000826135 -0.000023813 0.000719394 6 6 -0.000439871 -0.000939385 -0.000166051 7 1 -0.000075198 -0.000045635 0.000058588 8 1 0.000022315 0.000013502 -0.000014350 9 1 0.000012626 0.000017490 -0.000014776 10 6 0.003344396 -0.000290335 -0.000762358 11 6 0.003567851 0.000203450 -0.000907040 12 1 0.000010586 -0.000016372 -0.000014558 13 1 0.000024636 -0.000014208 -0.000015071 14 1 -0.000324135 0.000126587 0.000496813 15 8 0.000159398 -0.000058691 0.000262849 16 16 -0.002036896 0.000125850 0.001409712 17 8 -0.000278006 -0.000031661 -0.000013847 18 1 -0.000270450 -0.000112439 0.000463796 19 1 -0.000129190 0.000112155 0.000109136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567851 RMS 0.001006000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002292175 RMS 0.000416851 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 --- -0.03150 0.00496 0.00572 0.00685 0.00815 Eigenvalues --- 0.00859 0.01050 0.01315 0.01578 0.01610 Eigenvalues --- 0.01714 0.01957 0.02036 0.02224 0.02299 Eigenvalues --- 0.02546 0.02864 0.03011 0.03161 0.03484 Eigenvalues --- 0.03552 0.04264 0.06481 0.07883 0.10114 Eigenvalues --- 0.10359 0.10913 0.11041 0.11055 0.11409 Eigenvalues --- 0.14741 0.14834 0.15965 0.22846 0.23473 Eigenvalues --- 0.25886 0.26179 0.26993 0.27109 0.27496 Eigenvalues --- 0.27973 0.30168 0.36764 0.38584 0.42216 Eigenvalues --- 0.49978 0.52612 0.57679 0.61724 0.64546 Eigenvalues --- 0.70866 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D22 D30 1 0.52551 0.51541 0.30263 -0.30093 0.24859 D19 R19 R22 A29 R6 1 -0.24679 0.11584 0.11307 -0.10694 0.08250 RFO step: Lambda0=2.253346391D-04 Lambda=-7.52335876D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00793990 RMS(Int)= 0.00006573 Iteration 2 RMS(Cart)= 0.00006900 RMS(Int)= 0.00002482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56073 0.00047 0.00000 -0.00046 -0.00046 2.56026 R2 2.73611 -0.00080 0.00000 0.00032 0.00033 2.73643 R3 2.05892 -0.00002 0.00000 0.00000 0.00000 2.05892 R4 2.75310 -0.00059 0.00000 0.00108 0.00107 2.75417 R5 2.05957 -0.00002 0.00000 0.00005 0.00005 2.05962 R6 2.75658 -0.00115 0.00000 0.00280 0.00277 2.75935 R7 2.59842 0.00221 0.00000 -0.00190 -0.00192 2.59651 R8 2.75334 -0.00063 0.00000 0.00088 0.00087 2.75421 R9 2.59812 0.00229 0.00000 -0.00176 -0.00177 2.59635 R10 2.56069 0.00047 0.00000 -0.00044 -0.00044 2.56025 R11 2.05957 -0.00002 0.00000 0.00004 0.00004 2.05961 R12 2.05895 -0.00002 0.00000 -0.00003 -0.00003 2.05892 R13 2.04896 0.00002 0.00000 -0.00054 -0.00054 2.04842 R14 4.44339 -0.00129 0.00000 0.03778 0.03778 4.48118 R15 2.05235 0.00006 0.00000 -0.00035 -0.00034 2.05201 R16 2.05228 0.00005 0.00000 -0.00037 -0.00035 2.05192 R17 4.44506 -0.00131 0.00000 0.03887 0.03887 4.48393 R18 2.04878 0.00007 0.00000 -0.00037 -0.00037 2.04841 R19 4.67334 -0.00003 0.00000 0.01559 0.01560 4.68894 R20 2.69257 -0.00030 0.00000 -0.00216 -0.00216 2.69041 R21 2.69563 -0.00026 0.00000 -0.00174 -0.00174 2.69389 R22 4.67211 -0.00005 0.00000 0.01642 0.01643 4.68854 A1 2.10467 -0.00016 0.00000 0.00011 0.00011 2.10478 A2 2.12264 0.00009 0.00000 0.00014 0.00014 2.12278 A3 2.05586 0.00007 0.00000 -0.00025 -0.00024 2.05562 A4 2.11851 0.00002 0.00000 0.00071 0.00071 2.11922 A5 2.11959 -0.00001 0.00000 -0.00014 -0.00014 2.11945 A6 2.04494 -0.00002 0.00000 -0.00056 -0.00056 2.04438 A7 2.05980 0.00012 0.00000 -0.00089 -0.00088 2.05892 A8 2.11991 -0.00005 0.00000 -0.00178 -0.00176 2.11816 A9 2.08764 -0.00008 0.00000 0.00442 0.00434 2.09197 A10 2.05947 0.00016 0.00000 -0.00058 -0.00057 2.05890 A11 2.08828 -0.00013 0.00000 0.00382 0.00375 2.09203 A12 2.11967 -0.00003 0.00000 -0.00155 -0.00154 2.11814 A13 2.11856 0.00002 0.00000 0.00067 0.00066 2.11922 A14 2.04487 -0.00001 0.00000 -0.00049 -0.00049 2.04437 A15 2.11961 -0.00001 0.00000 -0.00016 -0.00015 2.11946 A16 2.10475 -0.00016 0.00000 0.00002 0.00002 2.10477 A17 2.05582 0.00008 0.00000 -0.00021 -0.00021 2.05561 A18 2.12260 0.00009 0.00000 0.00019 0.00019 2.12279 A19 2.11368 -0.00003 0.00000 0.00183 0.00184 2.11553 A20 1.60270 -0.00033 0.00000 -0.00996 -0.00993 1.59277 A21 2.16612 -0.00032 0.00000 0.00091 0.00083 2.16695 A22 1.97210 0.00023 0.00000 0.00692 0.00691 1.97901 A23 1.94944 0.00018 0.00000 0.00178 0.00174 1.95118 A24 2.16674 -0.00035 0.00000 0.00046 0.00039 2.16713 A25 1.60173 -0.00032 0.00000 -0.00943 -0.00941 1.59232 A26 2.11406 -0.00005 0.00000 0.00144 0.00146 2.11552 A27 1.94946 0.00021 0.00000 0.00177 0.00175 1.95121 A28 1.97041 0.00029 0.00000 0.00958 0.00956 1.97996 A29 1.28496 0.00061 0.00000 -0.00740 -0.00744 1.27752 A30 1.19328 0.00027 0.00000 -0.00812 -0.00809 1.18519 A31 1.98045 0.00000 0.00000 0.00277 0.00279 1.98324 A32 1.87854 -0.00024 0.00000 -0.01227 -0.01232 1.86621 A33 1.97641 0.00005 0.00000 0.00870 0.00869 1.98510 A34 1.87831 -0.00022 0.00000 -0.01181 -0.01186 1.86645 A35 1.19308 0.00029 0.00000 -0.00808 -0.00806 1.18502 A36 2.42684 0.00011 0.00000 0.00659 0.00656 2.43340 A37 1.48198 -0.00014 0.00000 -0.01124 -0.01128 1.47071 A38 0.91837 0.00004 0.00000 -0.00727 -0.00720 0.91117 A39 2.23570 0.00004 0.00000 0.01065 0.01064 2.24634 A40 2.43120 0.00006 0.00000 0.00040 0.00041 2.43161 A41 1.48210 -0.00017 0.00000 -0.01156 -0.01160 1.47050 D1 0.02687 0.00000 0.00000 -0.00098 -0.00098 0.02589 D2 -3.13344 0.00001 0.00000 -0.00004 -0.00003 -3.13348 D3 -3.11981 -0.00002 0.00000 -0.00098 -0.00098 -3.12079 D4 0.00306 -0.00001 0.00000 -0.00004 -0.00004 0.00302 D5 -0.00039 0.00000 0.00000 0.00046 0.00046 0.00007 D6 3.13634 -0.00002 0.00000 0.00042 0.00042 3.13676 D7 -3.13708 0.00002 0.00000 0.00045 0.00046 -3.13662 D8 -0.00036 0.00000 0.00000 0.00042 0.00042 0.00006 D9 -0.02542 -0.00001 0.00000 0.00003 0.00003 -0.02539 D10 -2.97595 0.00001 0.00000 -0.01089 -0.01088 -2.98683 D11 3.13412 -0.00002 0.00000 -0.00087 -0.00088 3.13324 D12 0.18359 0.00000 0.00000 -0.01180 -0.01179 0.17180 D13 -0.00116 0.00001 0.00000 0.00140 0.00140 0.00024 D14 -2.95572 0.00003 0.00000 -0.00831 -0.00834 -2.96405 D15 2.95302 -0.00001 0.00000 0.01143 0.01146 2.96448 D16 -0.00154 0.00001 0.00000 0.00172 0.00172 0.00019 D17 0.09697 0.00001 0.00000 -0.00322 -0.00322 0.09376 D18 2.16353 0.00005 0.00000 -0.00109 -0.00109 2.16244 D19 -2.66846 0.00053 0.00000 -0.01878 -0.01878 -2.68725 D20 -2.85057 0.00001 0.00000 -0.01373 -0.01375 -2.86433 D21 -0.78401 0.00005 0.00000 -0.01160 -0.01163 -0.79564 D22 0.66717 0.00052 0.00000 -0.02929 -0.02932 0.63786 D23 0.02702 0.00000 0.00000 -0.00197 -0.00197 0.02505 D24 -3.13263 0.00002 0.00000 -0.00096 -0.00096 -3.13359 D25 2.97803 -0.00003 0.00000 0.00853 0.00852 2.98656 D26 -0.18161 -0.00001 0.00000 0.00954 0.00953 -0.17208 D27 -0.66481 -0.00057 0.00000 0.02766 0.02768 -0.63713 D28 0.78553 -0.00006 0.00000 0.00921 0.00924 0.79477 D29 2.84948 0.00004 0.00000 0.01482 0.01484 2.86431 D30 2.67044 -0.00056 0.00000 0.01747 0.01747 2.68792 D31 -2.16240 -0.00006 0.00000 -0.00098 -0.00097 -2.16337 D32 -0.09845 0.00004 0.00000 0.00462 0.00463 -0.09383 D33 -0.02691 0.00000 0.00000 0.00105 0.00105 -0.02587 D34 3.11974 0.00002 0.00000 0.00109 0.00109 3.12082 D35 3.13351 -0.00002 0.00000 0.00000 0.00000 3.13351 D36 -0.00303 0.00000 0.00000 0.00004 0.00004 -0.00299 D37 0.87435 0.00028 0.00000 0.00654 0.00651 0.88086 D38 1.34241 0.00018 0.00000 0.00520 0.00518 1.34759 D39 -1.02298 0.00000 0.00000 0.00006 0.00006 -1.02292 D40 2.68508 0.00025 0.00000 -0.00527 -0.00521 2.67987 D41 3.05778 0.00014 0.00000 0.00557 0.00552 3.06331 D42 -2.75735 0.00005 0.00000 0.00423 0.00420 -2.75315 D43 1.16046 -0.00013 0.00000 -0.00091 -0.00093 1.15953 D44 -1.41467 0.00011 0.00000 -0.00624 -0.00619 -1.42086 D45 -0.87466 -0.00027 0.00000 -0.00617 -0.00614 -0.88081 D46 1.02777 -0.00007 0.00000 -0.00715 -0.00717 1.02061 D47 -2.68569 -0.00022 0.00000 0.00624 0.00617 -2.67951 D48 -1.34286 -0.00019 0.00000 -0.00480 -0.00479 -1.34765 D49 -3.05743 -0.00014 0.00000 -0.00594 -0.00589 -3.06332 D50 -1.15499 0.00007 0.00000 -0.00692 -0.00691 -1.16191 D51 1.41473 -0.00008 0.00000 0.00647 0.00643 1.42116 D52 2.75756 -0.00005 0.00000 -0.00457 -0.00454 2.75303 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.036941 0.001800 NO RMS Displacement 0.007942 0.001200 NO Predicted change in Energy= 7.577475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843991 -0.741930 -0.436740 2 6 0 -1.791670 -1.416877 0.085408 3 6 0 -0.651301 -0.717057 0.663293 4 6 0 -0.657989 0.742852 0.635594 5 6 0 -1.804794 1.409759 0.032039 6 6 0 -2.850729 0.705855 -0.464038 7 1 0 0.611271 -2.445759 0.818203 8 1 0 -3.706727 -1.261653 -0.852264 9 1 0 -1.768897 -2.506344 0.106152 10 6 0 0.490293 -1.389163 1.027912 11 6 0 0.477301 1.438749 0.974012 12 1 0 -1.792169 2.499396 0.011725 13 1 0 -3.718219 1.201492 -0.898650 14 1 0 1.169953 1.134037 1.752737 15 8 0 1.433924 -0.026455 -1.730591 16 16 0 1.816214 0.003762 -0.359507 17 8 0 3.127165 0.019973 0.200249 18 1 0 1.179405 -1.048910 1.795035 19 1 0 0.588539 2.487683 0.724302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354833 0.000000 3 C 2.453280 1.457443 0.000000 4 C 2.851856 2.500473 1.460187 0.000000 5 C 2.435046 2.827171 2.500475 1.457465 0.000000 6 C 1.448058 2.435054 2.851848 2.453297 1.354826 7 H 4.051759 2.714721 2.146274 3.436801 4.617406 8 H 1.089534 2.137935 3.453856 3.940375 3.396436 9 H 2.136285 1.089902 2.181966 3.474435 3.916968 10 C 3.698860 2.469096 1.374012 2.453151 3.754084 11 C 4.216227 3.753991 2.453118 1.373930 2.469031 12 H 3.437099 3.916967 3.474434 2.181977 1.089900 13 H 2.180487 3.396442 3.940366 3.453876 2.137932 14 H 4.942146 4.249513 2.816097 2.177707 3.447600 15 O 4.526203 3.954185 3.248965 3.250656 3.957129 16 S 4.720120 3.902947 2.766646 2.767338 3.904079 17 O 6.053178 5.125687 3.877425 3.878076 5.126794 18 H 4.611157 3.447537 2.177716 2.816155 4.249547 19 H 4.853935 4.617269 3.436755 2.146192 2.714625 6 7 8 9 10 6 C 0.000000 7 H 4.854096 0.000000 8 H 2.180490 4.778877 0.000000 9 H 3.437106 2.485133 2.494594 0.000000 10 C 4.216330 1.083978 4.600684 2.683593 0.000000 11 C 3.698771 3.889939 5.304106 4.621941 2.828455 12 H 2.136280 5.557111 4.307841 5.006685 4.622030 13 H 1.089533 5.915615 2.463608 4.307845 5.304216 14 H 4.611216 3.741713 6.025559 4.959884 2.711798 15 O 4.527548 3.609174 5.359427 4.447644 3.218190 16 S 4.720617 2.973052 5.687439 4.401192 2.371337 17 O 6.053671 3.576510 7.032242 5.510223 3.102223 18 H 4.942124 1.796709 5.561270 3.697150 1.085875 19 H 4.051620 4.934388 5.915436 5.556970 3.889957 11 12 13 14 15 11 C 0.000000 12 H 2.683554 0.000000 13 H 4.600602 2.494595 0.000000 14 H 1.085830 3.697228 5.561351 0.000000 15 O 3.221309 4.452333 5.361395 3.681032 0.000000 16 S 2.372793 4.403002 5.688161 2.481279 1.423703 17 O 3.103774 5.512071 7.032983 2.735331 2.568533 18 H 2.712098 4.959932 6.025526 2.183377 3.679705 19 H 1.083971 2.485090 4.778747 1.796685 3.614148 16 17 18 19 16 S 0.000000 17 O 1.425546 0.000000 18 H 2.481067 2.734890 0.000000 19 H 2.975179 3.578946 3.742069 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852087 -0.725551 0.446165 2 6 0 1.800790 -1.413707 -0.060578 3 6 0 0.655599 -0.728637 -0.646544 4 6 0 0.656371 0.731548 -0.644146 5 6 0 1.802459 1.413460 -0.056197 6 6 0 2.852957 0.722506 0.448371 7 1 0 -0.600363 -2.464871 -0.767136 8 1 0 3.718357 -1.234491 0.867637 9 1 0 1.782432 -2.503453 -0.062380 10 6 0 -0.484447 -1.411586 -0.995522 11 6 0 -0.482914 1.416865 -0.990633 12 1 0 1.785417 2.503225 -0.054706 13 1 0 3.719867 1.229114 0.871335 14 1 0 -1.176940 1.095899 -1.761565 15 8 0 -1.424330 -0.005129 1.742223 16 16 0 -1.811384 -0.000222 0.372151 17 8 0 -3.124279 0.000968 -0.183263 18 1 0 -1.177549 -1.087474 -1.766033 19 1 0 -0.597623 2.469508 -0.758736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0020726 0.7008730 0.6546094 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6629707878 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Transition_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002408 0.000608 0.000237 Ang= -0.29 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) = 0.399807935281E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084119 -0.000181836 0.000034366 2 6 -0.000162808 -0.000019474 -0.000135594 3 6 0.000445429 -0.000371773 0.000200584 4 6 0.000431709 0.000362815 0.000171659 5 6 -0.000163204 0.000013443 -0.000141225 6 6 0.000080122 0.000184215 0.000027703 7 1 0.000023826 0.000016417 -0.000015251 8 1 -0.000005071 -0.000002119 0.000002351 9 1 -0.000001393 -0.000003081 0.000002704 10 6 -0.000737517 -0.000011736 0.000250193 11 6 -0.000725639 0.000029391 0.000246119 12 1 -0.000001563 0.000002945 0.000002534 13 1 -0.000004911 0.000001895 0.000002796 14 1 0.000090939 -0.000039643 -0.000120053 15 8 -0.000051263 0.000021216 -0.000044521 16 16 0.000514972 -0.000028122 -0.000334153 17 8 0.000067456 0.000011746 -0.000008200 18 1 0.000081789 0.000032802 -0.000122413 19 1 0.000033006 -0.000019100 -0.000019600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737517 RMS 0.000210719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407251 RMS 0.000085739 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04069 0.00501 0.00574 0.00692 0.00823 Eigenvalues --- 0.00856 0.01050 0.01319 0.01567 0.01598 Eigenvalues --- 0.01727 0.01957 0.02139 0.02224 0.02300 Eigenvalues --- 0.02547 0.02864 0.03022 0.03186 0.03486 Eigenvalues --- 0.03570 0.04315 0.06486 0.07893 0.10166 Eigenvalues --- 0.10359 0.10913 0.11041 0.11056 0.11414 Eigenvalues --- 0.14741 0.14835 0.15971 0.22851 0.23477 Eigenvalues --- 0.25886 0.26180 0.26995 0.27110 0.27496 Eigenvalues --- 0.27973 0.30170 0.36766 0.38584 0.42215 Eigenvalues --- 0.49978 0.52611 0.57683 0.61711 0.64546 Eigenvalues --- 0.70866 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D27 D19 1 0.52592 0.52320 -0.29911 0.29839 -0.24568 D30 R22 R19 A29 R7 1 0.24512 0.11135 0.11105 -0.11054 -0.08991 RFO step: Lambda0=1.019473454D-05 Lambda=-3.29229086D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163378 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56026 -0.00008 0.00000 0.00014 0.00014 2.56041 R2 2.73643 0.00016 0.00000 -0.00013 -0.00013 2.73630 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75417 0.00013 0.00000 -0.00025 -0.00025 2.75391 R5 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R6 2.75935 0.00024 0.00000 -0.00062 -0.00062 2.75873 R7 2.59651 -0.00041 0.00000 0.00051 0.00050 2.59701 R8 2.75421 0.00013 0.00000 -0.00028 -0.00028 2.75393 R9 2.59635 -0.00038 0.00000 0.00063 0.00063 2.59698 R10 2.56025 -0.00008 0.00000 0.00015 0.00015 2.56040 R11 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04842 -0.00001 0.00000 0.00005 0.00005 2.04847 R14 4.48118 0.00034 0.00000 -0.00610 -0.00610 4.47507 R15 2.05201 0.00000 0.00000 0.00003 0.00004 2.05204 R16 2.05192 0.00000 0.00000 0.00010 0.00011 2.05203 R17 4.48393 0.00032 0.00000 -0.00857 -0.00857 4.47536 R18 2.04841 -0.00001 0.00000 0.00006 0.00006 2.04847 R19 4.68894 0.00000 0.00000 -0.00352 -0.00352 4.68541 R20 2.69041 0.00006 0.00000 0.00041 0.00041 2.69082 R21 2.69389 0.00006 0.00000 0.00030 0.00030 2.69419 R22 4.68854 0.00000 0.00000 -0.00316 -0.00316 4.68538 A1 2.10478 0.00003 0.00000 -0.00001 -0.00001 2.10476 A2 2.12278 -0.00002 0.00000 -0.00005 -0.00005 2.12273 A3 2.05562 -0.00002 0.00000 0.00006 0.00006 2.05568 A4 2.11922 -0.00001 0.00000 -0.00017 -0.00017 2.11905 A5 2.11945 0.00000 0.00000 0.00003 0.00003 2.11948 A6 2.04438 0.00000 0.00000 0.00014 0.00014 2.04452 A7 2.05892 -0.00003 0.00000 0.00017 0.00017 2.05909 A8 2.11816 0.00001 0.00000 0.00034 0.00034 2.11850 A9 2.09197 0.00002 0.00000 -0.00079 -0.00079 2.09118 A10 2.05890 -0.00003 0.00000 0.00018 0.00018 2.05908 A11 2.09203 0.00001 0.00000 -0.00081 -0.00081 2.09121 A12 2.11814 0.00001 0.00000 0.00035 0.00035 2.11849 A13 2.11922 -0.00001 0.00000 -0.00017 -0.00017 2.11905 A14 2.04437 0.00000 0.00000 0.00014 0.00014 2.04452 A15 2.11946 0.00000 0.00000 0.00003 0.00003 2.11948 A16 2.10477 0.00003 0.00000 -0.00001 -0.00001 2.10477 A17 2.05561 -0.00002 0.00000 0.00006 0.00006 2.05567 A18 2.12279 -0.00002 0.00000 -0.00005 -0.00005 2.12273 A19 2.11553 0.00000 0.00000 -0.00031 -0.00031 2.11522 A20 1.59277 0.00008 0.00000 0.00157 0.00158 1.59435 A21 2.16695 0.00008 0.00000 -0.00007 -0.00008 2.16688 A22 1.97901 -0.00005 0.00000 -0.00102 -0.00102 1.97799 A23 1.95118 -0.00004 0.00000 -0.00025 -0.00025 1.95093 A24 2.16713 0.00008 0.00000 -0.00020 -0.00021 2.16693 A25 1.59232 0.00008 0.00000 0.00196 0.00196 1.59428 A26 2.11552 0.00001 0.00000 -0.00030 -0.00030 2.11523 A27 1.95121 -0.00004 0.00000 -0.00028 -0.00028 1.95093 A28 1.97996 -0.00006 0.00000 -0.00196 -0.00196 1.97801 A29 1.27752 -0.00013 0.00000 0.00141 0.00141 1.27893 A30 1.18519 -0.00006 0.00000 0.00138 0.00138 1.18658 A31 1.98324 -0.00001 0.00000 -0.00071 -0.00071 1.98253 A32 1.86621 0.00006 0.00000 0.00308 0.00308 1.86929 A33 1.98510 -0.00002 0.00000 -0.00273 -0.00273 1.98237 A34 1.86645 0.00005 0.00000 0.00284 0.00284 1.86929 A35 1.18502 -0.00006 0.00000 0.00153 0.00153 1.18655 A36 2.43340 -0.00003 0.00000 -0.00223 -0.00223 2.43117 A37 1.47071 0.00003 0.00000 0.00284 0.00283 1.47354 A38 0.91117 0.00000 0.00000 0.00121 0.00121 0.91239 A39 2.24634 -0.00001 0.00000 -0.00202 -0.00202 2.24432 A40 2.43161 -0.00002 0.00000 -0.00026 -0.00026 2.43135 A41 1.47050 0.00004 0.00000 0.00304 0.00304 1.47354 D1 0.02589 0.00000 0.00000 0.00011 0.00011 0.02601 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13347 D3 -3.12079 0.00000 0.00000 0.00011 0.00011 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00303 D5 0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D6 3.13676 0.00000 0.00000 -0.00007 -0.00007 3.13669 D7 -3.13662 0.00000 0.00000 -0.00007 -0.00007 -3.13670 D8 0.00006 0.00000 0.00000 -0.00007 -0.00007 0.00000 D9 -0.02539 0.00000 0.00000 0.00006 0.00006 -0.02534 D10 -2.98683 0.00000 0.00000 0.00189 0.00189 -2.98494 D11 3.13324 0.00000 0.00000 0.00016 0.00016 3.13340 D12 0.17180 0.00000 0.00000 0.00200 0.00200 0.17380 D13 0.00024 0.00000 0.00000 -0.00025 -0.00025 -0.00001 D14 -2.96405 -0.00001 0.00000 0.00147 0.00147 -2.96258 D15 2.96448 0.00000 0.00000 -0.00194 -0.00194 2.96254 D16 0.00019 0.00000 0.00000 -0.00022 -0.00022 -0.00003 D17 0.09376 0.00000 0.00000 0.00080 0.00080 0.09456 D18 2.16244 0.00000 0.00000 0.00055 0.00055 2.16299 D19 -2.68725 -0.00014 0.00000 0.00308 0.00308 -2.68417 D20 -2.86433 0.00000 0.00000 0.00257 0.00257 -2.86176 D21 -0.79564 0.00000 0.00000 0.00232 0.00232 -0.79332 D22 0.63786 -0.00014 0.00000 0.00485 0.00485 0.64270 D23 0.02505 0.00000 0.00000 0.00030 0.00030 0.02535 D24 -3.13359 0.00000 0.00000 0.00020 0.00020 -3.13339 D25 2.98656 0.00001 0.00000 -0.00157 -0.00158 2.98498 D26 -0.17208 0.00000 0.00000 -0.00168 -0.00168 -0.17376 D27 -0.63713 0.00014 0.00000 -0.00542 -0.00542 -0.64255 D28 0.79477 0.00001 0.00000 -0.00148 -0.00148 0.79329 D29 2.86431 -0.00001 0.00000 -0.00260 -0.00260 2.86171 D30 2.68792 0.00014 0.00000 -0.00361 -0.00361 2.68431 D31 -2.16337 0.00001 0.00000 0.00033 0.00033 -2.16304 D32 -0.09383 -0.00001 0.00000 -0.00080 -0.00080 -0.09463 D33 -0.02587 0.00000 0.00000 -0.00014 -0.00014 -0.02600 D34 3.12082 0.00000 0.00000 -0.00014 -0.00014 3.12068 D35 3.13351 0.00000 0.00000 -0.00003 -0.00003 3.13348 D36 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D37 0.88086 -0.00006 0.00000 -0.00109 -0.00110 0.87977 D38 1.34759 -0.00004 0.00000 -0.00077 -0.00077 1.34682 D39 -1.02292 0.00001 0.00000 0.00129 0.00129 -1.02163 D40 2.67987 -0.00005 0.00000 0.00156 0.00156 2.68143 D41 3.06331 -0.00003 0.00000 -0.00093 -0.00093 3.06238 D42 -2.75315 -0.00001 0.00000 -0.00061 -0.00061 -2.75376 D43 1.15953 0.00004 0.00000 0.00146 0.00146 1.16099 D44 -1.42086 -0.00002 0.00000 0.00172 0.00172 -1.41914 D45 -0.88081 0.00006 0.00000 0.00103 0.00104 -0.87977 D46 1.02061 0.00001 0.00000 0.00122 0.00122 1.02183 D47 -2.67951 0.00004 0.00000 -0.00193 -0.00193 -2.68144 D48 -1.34765 0.00004 0.00000 0.00082 0.00082 -1.34683 D49 -3.06332 0.00003 0.00000 0.00095 0.00096 -3.06236 D50 -1.16191 -0.00002 0.00000 0.00114 0.00114 -1.16077 D51 1.42116 0.00001 0.00000 -0.00201 -0.00201 1.41915 D52 2.75303 0.00001 0.00000 0.00073 0.00074 2.75376 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006906 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy= 3.452480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844402 -0.741992 -0.436476 2 6 0 -1.792196 -1.417050 0.085956 3 6 0 -0.651967 -0.717160 0.663691 4 6 0 -0.658414 0.742418 0.635738 5 6 0 -1.804690 1.409561 0.031800 6 6 0 -2.850798 0.705715 -0.464216 7 1 0 0.612729 -2.444717 0.815086 8 1 0 -3.707214 -1.261695 -0.851865 9 1 0 -1.769640 -2.506505 0.107051 10 6 0 0.490817 -1.388602 1.026805 11 6 0 0.478289 1.437366 0.972709 12 1 0 -1.791765 2.499181 0.011146 13 1 0 -3.718095 1.201482 -0.899066 14 1 0 1.169089 1.134319 1.753802 15 8 0 1.432217 -0.023601 -1.727271 16 16 0 1.815671 0.004199 -0.356235 17 8 0 3.128342 0.020647 0.199876 18 1 0 1.178697 -1.049779 1.795692 19 1 0 0.590910 2.485622 0.720648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354908 0.000000 3 C 2.453112 1.457309 0.000000 4 C 2.851607 2.500205 1.459859 0.000000 5 C 2.435049 2.827158 2.500200 1.457316 0.000000 6 C 1.447987 2.435048 2.851597 2.453119 1.354906 7 H 4.051843 2.715031 2.146353 3.435957 4.616591 8 H 1.089534 2.137975 3.453689 3.940129 3.396479 9 H 2.136362 1.089892 2.181925 3.474166 3.916946 10 C 3.699052 2.469445 1.374279 2.452532 3.753546 11 C 4.216121 3.753549 2.452540 1.374262 2.469428 12 H 3.437094 3.916946 3.474161 2.181929 1.089892 13 H 2.180463 3.396478 3.940119 3.453696 2.137973 14 H 4.942264 4.249754 2.816480 2.177939 3.447377 15 O 4.524567 3.953016 3.246775 3.246743 3.952956 16 S 4.720119 3.902844 2.765836 2.765877 3.902901 17 O 6.054770 5.127539 3.879461 3.879491 5.127586 18 H 4.611142 3.447360 2.177933 2.816459 4.249737 19 H 4.853637 4.616588 3.435956 2.146341 2.715017 6 7 8 9 10 6 C 0.000000 7 H 4.853643 0.000000 8 H 2.180464 4.779139 0.000000 9 H 3.437092 2.486123 2.494647 0.000000 10 C 4.216124 1.084006 4.600976 2.684273 0.000000 11 C 3.699038 3.887607 5.304002 4.621327 2.826513 12 H 2.136361 5.556081 4.307890 5.006653 4.621320 13 H 1.089534 5.915160 2.463653 4.307890 5.304004 14 H 4.611159 3.741688 6.025671 4.960193 2.711772 15 O 4.524536 3.605128 5.358448 4.447633 3.214716 16 S 4.720140 2.969218 5.687741 4.401446 2.368108 17 O 6.054787 3.575586 7.033874 5.512290 3.102633 18 H 4.942243 1.796597 5.561168 3.696789 1.085894 19 H 4.051829 4.931292 5.915154 5.556080 3.887590 11 12 13 14 15 11 C 0.000000 12 H 2.684249 0.000000 13 H 4.600959 2.494646 0.000000 14 H 1.085886 3.696802 5.561186 0.000000 15 O 3.214700 4.447537 5.358402 3.678028 0.000000 16 S 2.368259 4.401533 5.687770 2.479415 1.423921 17 O 3.102764 5.512368 7.033900 2.737449 2.567624 18 H 2.711782 4.960177 6.025651 2.184521 3.678122 19 H 1.084001 2.486104 4.779123 1.796585 3.605039 16 17 18 19 16 S 0.000000 17 O 1.425705 0.000000 18 H 2.479394 2.737436 0.000000 19 H 2.969373 3.575733 3.741694 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852827 -0.724021 0.446462 2 6 0 1.801626 -1.413594 -0.058752 3 6 0 0.656027 -0.729932 -0.645231 4 6 0 0.656045 0.729928 -0.645254 5 6 0 1.801669 1.413563 -0.058774 6 6 0 2.852846 0.723966 0.446453 7 1 0 -0.601498 -2.465626 -0.758480 8 1 0 3.719572 -1.231864 0.868281 9 1 0 1.783867 -2.503342 -0.058895 10 6 0 -0.485146 -1.413235 -0.990865 11 6 0 -0.485065 1.413278 -0.990934 12 1 0 1.783943 2.503311 -0.058934 13 1 0 3.719604 1.231789 0.868271 14 1 0 -1.177542 1.092280 -1.763322 15 8 0 -1.421899 0.000133 1.740303 16 16 0 -1.810820 -0.000034 0.370526 17 8 0 -3.125711 -0.000027 -0.180561 18 1 0 -1.177531 -1.092241 -1.763350 19 1 0 -0.601396 2.465666 -0.758542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051827 0.7011102 0.6546311 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7099571924 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Transition_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001024 -0.000164 -0.000118 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) = 0.400172950901E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004100 -0.000009210 0.000001420 2 6 -0.000008240 -0.000001835 -0.000008466 3 6 0.000025924 -0.000019001 0.000011742 4 6 0.000014108 0.000016170 0.000008196 5 6 -0.000007447 0.000001177 -0.000006938 6 6 0.000003324 0.000009068 0.000000829 7 1 0.000002784 0.000002479 -0.000002400 8 1 -0.000000360 -0.000000130 0.000000204 9 1 -0.000000176 -0.000000188 0.000000370 10 6 -0.000041724 -0.000000692 0.000017960 11 6 -0.000027463 0.000000584 0.000013354 12 1 -0.000000181 0.000000249 0.000000208 13 1 -0.000000271 0.000000111 0.000000138 14 1 0.000003061 -0.000001445 -0.000004755 15 8 -0.000000968 -0.000002730 -0.000004858 16 16 0.000022973 0.000005687 -0.000018139 17 8 0.000004609 -0.000001165 -0.000000059 18 1 0.000004487 0.000000817 -0.000008167 19 1 0.000001459 0.000000054 -0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041724 RMS 0.000010454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022436 RMS 0.000004330 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03797 0.00499 0.00574 0.00685 0.00823 Eigenvalues --- 0.00844 0.01050 0.01320 0.01500 0.01590 Eigenvalues --- 0.01727 0.01957 0.02167 0.02224 0.02301 Eigenvalues --- 0.02547 0.02864 0.03027 0.03200 0.03487 Eigenvalues --- 0.03569 0.04301 0.06483 0.07892 0.10195 Eigenvalues --- 0.10360 0.10913 0.11041 0.11057 0.11413 Eigenvalues --- 0.14741 0.14836 0.15970 0.22850 0.23479 Eigenvalues --- 0.25888 0.26180 0.26998 0.27110 0.27496 Eigenvalues --- 0.27973 0.30179 0.36838 0.38585 0.42217 Eigenvalues --- 0.49978 0.52615 0.57685 0.61765 0.64546 Eigenvalues --- 0.70867 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D27 D19 1 0.52723 0.52218 -0.29898 0.29550 -0.24134 D30 R22 R19 A29 R7 1 0.23884 0.12115 0.11759 -0.10920 -0.08674 RFO step: Lambda0=2.686890691D-08 Lambda=-1.08606657D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009007 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R2 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75873 0.00001 0.00000 -0.00003 -0.00003 2.75870 R7 2.59701 -0.00002 0.00000 0.00002 0.00002 2.59703 R8 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R9 2.59698 -0.00001 0.00000 0.00005 0.00005 2.59702 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47507 0.00002 0.00000 -0.00029 -0.00029 4.47479 R15 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47536 0.00002 0.00000 -0.00047 -0.00047 4.47489 R18 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R19 4.68541 0.00000 0.00000 -0.00014 -0.00014 4.68528 R20 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 R21 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 R22 4.68538 0.00000 0.00000 -0.00012 -0.00012 4.68526 A1 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A5 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A9 2.09118 0.00000 0.00000 -0.00004 -0.00004 2.09114 A10 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A11 2.09121 0.00000 0.00000 -0.00007 -0.00007 2.09115 A12 2.11849 0.00000 0.00000 0.00003 0.00003 2.11851 A13 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A14 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A15 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59435 0.00000 0.00000 0.00007 0.00007 1.59442 A21 2.16688 0.00001 0.00000 0.00002 0.00002 2.16689 A22 1.97799 0.00000 0.00000 -0.00012 -0.00012 1.97786 A23 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95092 A24 2.16693 0.00000 0.00000 -0.00003 -0.00003 2.16690 A25 1.59428 0.00000 0.00000 0.00012 0.00012 1.59440 A26 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A27 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A28 1.97801 0.00000 0.00000 -0.00012 -0.00012 1.97789 A29 1.27893 -0.00001 0.00000 0.00006 0.00006 1.27900 A30 1.18658 0.00000 0.00000 0.00005 0.00005 1.18662 A31 1.98253 0.00000 0.00000 -0.00015 -0.00015 1.98237 A32 1.86929 0.00000 0.00000 0.00010 0.00010 1.86939 A33 1.98237 0.00000 0.00000 0.00010 0.00010 1.98247 A34 1.86929 0.00000 0.00000 0.00013 0.00013 1.86942 A35 1.18655 0.00000 0.00000 0.00007 0.00007 1.18662 A36 2.43117 0.00000 0.00000 0.00013 0.00013 2.43130 A37 1.47354 0.00000 0.00000 0.00013 0.00013 1.47367 A38 0.91239 0.00000 0.00000 0.00005 0.00005 0.91243 A39 2.24432 0.00000 0.00000 -0.00014 -0.00014 2.24418 A40 2.43135 0.00000 0.00000 -0.00014 -0.00014 2.43121 A41 1.47354 0.00000 0.00000 0.00010 0.00010 1.47365 D1 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D2 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D7 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98494 0.00000 0.00000 0.00012 0.00012 -2.98482 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17380 0.00000 0.00000 0.00013 0.00013 0.17393 D13 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D14 -2.96258 0.00000 0.00000 0.00015 0.00015 -2.96243 D15 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 0.09456 0.00000 0.00000 0.00007 0.00007 0.09463 D18 2.16299 0.00000 0.00000 -0.00003 -0.00003 2.16296 D19 -2.68417 -0.00001 0.00000 0.00010 0.00010 -2.68407 D20 -2.86176 0.00000 0.00000 0.00019 0.00019 -2.86156 D21 -0.79332 0.00000 0.00000 0.00009 0.00009 -0.79323 D22 0.64270 -0.00001 0.00000 0.00023 0.00023 0.64293 D23 0.02535 0.00000 0.00000 -0.00002 -0.00002 0.02534 D24 -3.13339 0.00000 0.00000 -0.00002 -0.00002 -3.13341 D25 2.98498 0.00000 0.00000 -0.00016 -0.00016 2.98482 D26 -0.17376 0.00000 0.00000 -0.00017 -0.00017 -0.17393 D27 -0.64255 0.00001 0.00000 -0.00035 -0.00035 -0.64290 D28 0.79329 0.00000 0.00000 -0.00009 -0.00009 0.79321 D29 2.86171 0.00000 0.00000 -0.00015 -0.00015 2.86156 D30 2.68431 0.00001 0.00000 -0.00021 -0.00021 2.68410 D31 -2.16304 0.00000 0.00000 0.00005 0.00005 -2.16299 D32 -0.09463 0.00000 0.00000 -0.00001 -0.00001 -0.09464 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D36 -0.00302 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 0.87977 0.00000 0.00000 -0.00004 -0.00004 0.87973 D38 1.34682 0.00000 0.00000 -0.00003 -0.00003 1.34679 D39 -1.02163 0.00000 0.00000 -0.00020 -0.00020 -1.02183 D40 2.68143 0.00000 0.00000 0.00009 0.00009 2.68152 D41 3.06238 0.00000 0.00000 -0.00005 -0.00005 3.06233 D42 -2.75376 0.00000 0.00000 -0.00004 -0.00004 -2.75380 D43 1.16099 0.00000 0.00000 -0.00021 -0.00021 1.16077 D44 -1.41914 0.00000 0.00000 0.00008 0.00008 -1.41906 D45 -0.87977 0.00000 0.00000 0.00004 0.00004 -0.87973 D46 1.02183 0.00000 0.00000 -0.00012 -0.00012 1.02170 D47 -2.68144 0.00000 0.00000 -0.00005 -0.00005 -2.68149 D48 -1.34683 0.00000 0.00000 0.00004 0.00004 -1.34680 D49 -3.06236 0.00000 0.00000 0.00004 0.00004 -3.06233 D50 -1.16077 0.00000 0.00000 -0.00013 -0.00013 -1.16090 D51 1.41915 0.00000 0.00000 -0.00006 -0.00006 1.41909 D52 2.75376 0.00000 0.00000 0.00003 0.00003 2.75379 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy= 8.004129D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4599 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,16) 2.3681 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,16) 2.3683 -DE/DX = 0.0 ! ! R18 R(11,19) 1.084 -DE/DX = 0.0 ! ! R19 R(14,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(16,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5941 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6237 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4127 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4375 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1424 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.381 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8159 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9765 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8177 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3803 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4128 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1421 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4375 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5943 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7815 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6236 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1929 -DE/DX = 0.0 ! ! A20 A(3,10,16) 91.3493 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.1528 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3303 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.7802 -DE/DX = 0.0 ! ! A24 A(4,11,14) 124.1557 -DE/DX = 0.0 ! ! A25 A(4,11,16) 91.3454 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.1936 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.7799 -DE/DX = 0.0 ! ! A28 A(16,11,19) 113.3314 -DE/DX = 0.0 ! ! A29 A(10,16,11) 73.2776 -DE/DX = 0.0 ! ! A30 A(10,16,14) 67.9858 -DE/DX = 0.0 ! ! A31 A(10,16,15) 113.5904 -DE/DX = 0.0 ! ! A32 A(10,16,17) 107.1024 -DE/DX = 0.0 ! ! A33 A(11,16,15) 113.5812 -DE/DX = 0.0 ! ! A34 A(11,16,17) 107.1021 -DE/DX = 0.0 ! ! A35 A(11,16,18) 67.9841 -DE/DX = 0.0 ! ! A36 A(14,16,15) 139.2959 -DE/DX = 0.0 ! ! A37 A(14,16,17) 84.4276 -DE/DX = 0.0 ! ! A38 A(14,16,18) 52.2758 -DE/DX = 0.0 ! ! A39 A(15,16,17) 128.59 -DE/DX = 0.0 ! ! A40 A(15,16,18) 139.3063 -DE/DX = 0.0 ! ! A41 A(17,16,18) 84.4278 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.49 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.5347 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8019 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1734 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7188 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4518 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0245 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9579 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0007 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7435 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.741 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0018 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4177 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 123.9303 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -153.7916 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9665 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -45.454 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 36.8241 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4527 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.53 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0268 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.9558 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -36.8152 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 45.4524 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 163.9637 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 153.7994 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -123.933 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -5.4217 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.8019 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.535 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1732 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) 50.4069 -DE/DX = 0.0 ! ! D38 D(3,10,16,14) 77.1668 -DE/DX = 0.0 ! ! D39 D(3,10,16,15) -58.5348 -DE/DX = 0.0 ! ! D40 D(3,10,16,17) 153.6349 -DE/DX = 0.0 ! ! D41 D(7,10,16,11) 175.4613 -DE/DX = 0.0 ! ! D42 D(7,10,16,14) -157.7788 -DE/DX = 0.0 ! ! D43 D(7,10,16,15) 66.5196 -DE/DX = 0.0 ! ! D44 D(7,10,16,17) -81.3107 -DE/DX = 0.0 ! ! D45 D(4,11,16,10) -50.4071 -DE/DX = 0.0 ! ! D46 D(4,11,16,15) 58.5463 -DE/DX = 0.0 ! ! D47 D(4,11,16,17) -153.6354 -DE/DX = 0.0 ! ! D48 D(4,11,16,18) -77.1677 -DE/DX = 0.0 ! ! D49 D(19,11,16,10) -175.4605 -DE/DX = 0.0 ! ! D50 D(19,11,16,15) -66.5071 -DE/DX = 0.0 ! ! D51 D(19,11,16,17) 81.3112 -DE/DX = 0.0 ! ! D52 D(19,11,16,18) 157.7789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844402 -0.741992 -0.436476 2 6 0 -1.792196 -1.417050 0.085956 3 6 0 -0.651967 -0.717160 0.663691 4 6 0 -0.658414 0.742418 0.635738 5 6 0 -1.804690 1.409561 0.031800 6 6 0 -2.850798 0.705715 -0.464216 7 1 0 0.612729 -2.444717 0.815086 8 1 0 -3.707214 -1.261695 -0.851865 9 1 0 -1.769640 -2.506505 0.107051 10 6 0 0.490817 -1.388602 1.026805 11 6 0 0.478289 1.437366 0.972709 12 1 0 -1.791765 2.499181 0.011146 13 1 0 -3.718095 1.201482 -0.899066 14 1 0 1.169089 1.134319 1.753802 15 8 0 1.432217 -0.023601 -1.727271 16 16 0 1.815671 0.004199 -0.356235 17 8 0 3.128342 0.020647 0.199876 18 1 0 1.178697 -1.049779 1.795692 19 1 0 0.590910 2.485622 0.720648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354908 0.000000 3 C 2.453112 1.457309 0.000000 4 C 2.851607 2.500205 1.459859 0.000000 5 C 2.435049 2.827158 2.500200 1.457316 0.000000 6 C 1.447987 2.435048 2.851597 2.453119 1.354906 7 H 4.051843 2.715031 2.146353 3.435957 4.616591 8 H 1.089534 2.137975 3.453689 3.940129 3.396479 9 H 2.136362 1.089892 2.181925 3.474166 3.916946 10 C 3.699052 2.469445 1.374279 2.452532 3.753546 11 C 4.216121 3.753549 2.452540 1.374262 2.469428 12 H 3.437094 3.916946 3.474161 2.181929 1.089892 13 H 2.180463 3.396478 3.940119 3.453696 2.137973 14 H 4.942264 4.249754 2.816480 2.177939 3.447377 15 O 4.524567 3.953016 3.246775 3.246743 3.952956 16 S 4.720119 3.902844 2.765836 2.765877 3.902901 17 O 6.054770 5.127539 3.879461 3.879491 5.127586 18 H 4.611142 3.447360 2.177933 2.816459 4.249737 19 H 4.853637 4.616588 3.435956 2.146341 2.715017 6 7 8 9 10 6 C 0.000000 7 H 4.853643 0.000000 8 H 2.180464 4.779139 0.000000 9 H 3.437092 2.486123 2.494647 0.000000 10 C 4.216124 1.084006 4.600976 2.684273 0.000000 11 C 3.699038 3.887607 5.304002 4.621327 2.826513 12 H 2.136361 5.556081 4.307890 5.006653 4.621320 13 H 1.089534 5.915160 2.463653 4.307890 5.304004 14 H 4.611159 3.741688 6.025671 4.960193 2.711772 15 O 4.524536 3.605128 5.358448 4.447633 3.214716 16 S 4.720140 2.969218 5.687741 4.401446 2.368108 17 O 6.054787 3.575586 7.033874 5.512290 3.102633 18 H 4.942243 1.796597 5.561168 3.696789 1.085894 19 H 4.051829 4.931292 5.915154 5.556080 3.887590 11 12 13 14 15 11 C 0.000000 12 H 2.684249 0.000000 13 H 4.600959 2.494646 0.000000 14 H 1.085886 3.696802 5.561186 0.000000 15 O 3.214700 4.447537 5.358402 3.678028 0.000000 16 S 2.368259 4.401533 5.687770 2.479415 1.423921 17 O 3.102764 5.512368 7.033900 2.737449 2.567624 18 H 2.711782 4.960177 6.025651 2.184521 3.678122 19 H 1.084001 2.486104 4.779123 1.796585 3.605039 16 17 18 19 16 S 0.000000 17 O 1.425705 0.000000 18 H 2.479394 2.737436 0.000000 19 H 2.969373 3.575733 3.741694 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852827 -0.724021 0.446462 2 6 0 1.801626 -1.413594 -0.058752 3 6 0 0.656027 -0.729932 -0.645231 4 6 0 0.656045 0.729928 -0.645254 5 6 0 1.801669 1.413563 -0.058774 6 6 0 2.852846 0.723966 0.446453 7 1 0 -0.601498 -2.465626 -0.758480 8 1 0 3.719572 -1.231864 0.868281 9 1 0 1.783867 -2.503342 -0.058895 10 6 0 -0.485146 -1.413235 -0.990865 11 6 0 -0.485065 1.413278 -0.990934 12 1 0 1.783943 2.503311 -0.058934 13 1 0 3.719604 1.231789 0.868271 14 1 0 -1.177542 1.092280 -1.763322 15 8 0 -1.421899 0.000133 1.740303 16 16 0 -1.810820 -0.000034 0.370526 17 8 0 -3.125711 -0.000027 -0.180561 18 1 0 -1.177531 -1.092241 -1.763350 19 1 0 -0.601396 2.465666 -0.758542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051827 0.7011102 0.6546311 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 1 1 C 1S 0.00847 0.29619 -0.04782 0.38777 -0.17279 2 1PX -0.00569 -0.09897 0.01416 -0.03797 0.07633 3 1PY 0.00161 0.04477 -0.00723 0.06444 0.11990 4 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 5 2 C 1S 0.01806 0.32675 -0.04900 0.17463 -0.38234 6 1PX -0.00965 -0.01726 -0.00023 0.15220 0.03734 7 1PY 0.00713 0.11650 -0.01664 0.06354 -0.00331 8 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 9 3 C 1S 0.06065 0.41302 -0.05959 -0.25028 -0.30074 10 1PX -0.02542 0.02946 -0.00346 0.18555 -0.00026 11 1PY 0.01003 0.06034 -0.00581 -0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00417 0.06585 -0.01897 13 4 C 1S 0.06065 0.41302 -0.05959 -0.25029 0.30074 14 1PX -0.02542 0.02946 -0.00346 0.18555 0.00027 15 1PY -0.01003 -0.06033 0.00581 0.02706 0.20440 16 1PZ 0.00349 0.03334 0.00417 0.06585 0.01897 17 5 C 1S 0.01806 0.32675 -0.04900 0.17462 0.38234 18 1PX -0.00965 -0.01726 -0.00023 0.15220 -0.03734 19 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 20 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 21 6 C 1S 0.00847 0.29619 -0.04782 0.38777 0.17280 22 1PX -0.00569 -0.09897 0.01416 -0.03796 -0.07632 23 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11990 24 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 25 7 H 1S 0.02307 0.06507 -0.01686 -0.10629 -0.14077 26 8 H 1S 0.00150 0.08382 -0.01417 0.14412 -0.06974 27 9 H 1S 0.00608 0.09961 -0.01538 0.04584 -0.17473 28 10 C 1S 0.06747 0.19935 -0.05042 -0.31641 -0.30273 29 1PX -0.00850 0.08852 0.00021 -0.05478 -0.09979 30 1PY 0.02722 0.06519 -0.01343 -0.07968 0.00183 31 1PZ 0.01848 0.02934 0.00667 -0.00870 -0.03428 32 11 C 1S 0.06747 0.19935 -0.05040 -0.31641 0.30272 33 1PX -0.00850 0.08852 0.00021 -0.05478 0.09979 34 1PY -0.02722 -0.06519 0.01343 0.07969 0.00183 35 1PZ 0.01847 0.02935 0.00667 -0.00870 0.03428 36 12 H 1S 0.00608 0.09961 -0.01538 0.04584 0.17473 37 13 H 1S 0.00150 0.08382 -0.01417 0.14412 0.06974 38 14 H 1S 0.03843 0.06964 -0.03630 -0.14306 0.09383 39 15 O 1S 0.44564 0.02141 0.58784 0.06685 0.00000 40 1PX -0.09694 0.01911 -0.02875 -0.02636 0.00000 41 1PY -0.00003 0.00000 -0.00002 0.00000 0.01147 42 1PZ -0.24612 -0.00877 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1PZ 1.08877 32 11 C 1S 1.13337 33 1PX 1.05873 34 1PY 1.13172 35 1PZ 1.08878 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 H 1S 0.82430 39 15 O 1S 1.87480 40 1PX 1.66806 41 1PY 1.63611 42 1PZ 1.46487 43 16 S 1S 1.80192 44 1PX 0.81614 45 1PY 0.75529 46 1PZ 0.80754 47 1D 0 0.10737 48 1D+1 0.20233 49 1D-1 0.05505 50 1D+2 0.06771 51 1D-2 0.04649 52 17 O 1S 1.87419 53 1PX 1.51525 54 1PY 1.64435 55 1PZ 1.63903 56 18 H 1S 0.82429 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948752 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172182 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125504 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643846 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.659840 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672814 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125514 2 C -0.172170 3 C 0.051196 4 C 0.051248 5 C -0.172182 6 C -0.125504 7 H 0.165879 8 H 0.150228 9 H 0.155486 10 C -0.412572 11 C -0.412603 12 H 0.155488 13 H 0.150227 14 H 0.175704 15 O -0.643846 16 S 1.340160 17 O -0.672814 18 H 0.175705 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016684 3 C 0.051196 4 C 0.051248 5 C -0.016693 6 C 0.024723 10 C -0.070987 11 C -0.071015 15 O -0.643846 16 S 1.340160 17 O -0.672814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2227 Y= -0.0006 Z= -1.9527 Tot= 3.7682 N-N= 3.377099571924D+02 E-N=-6.035189251600D+02 KE=-3.434121632399D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179089 -0.911274 2 O -1.109516 -1.101020 3 O -1.091798 -0.871281 4 O -1.031671 -1.024891 5 O -0.997335 -1.002865 6 O -0.910147 -0.910249 7 O -0.858965 -0.859473 8 O -0.782180 -0.777059 9 O -0.736730 -0.735604 10 O -0.731246 -0.607855 11 O -0.640869 -0.624417 12 O -0.619890 -0.575838 13 O -0.601200 -0.606871 14 O -0.554946 -0.472062 15 O -0.552545 -0.403007 16 O -0.541593 -0.426831 17 O -0.537176 -0.519992 18 O -0.532714 -0.426732 19 O -0.521921 -0.533822 20 O -0.512250 -0.481292 21 O -0.481918 -0.442145 22 O -0.466788 -0.448288 23 O -0.443617 -0.438850 24 O -0.435134 -0.269254 25 O -0.431653 -0.268673 26 O -0.415210 -0.381837 27 O -0.398910 -0.404888 28 O -0.329454 -0.294434 29 O -0.329422 -0.349802 30 V -0.054835 -0.293535 31 V -0.015580 -0.176792 32 V 0.016255 -0.263514 33 V 0.027781 -0.230612 34 V 0.046726 -0.097473 35 V 0.082051 -0.238587 36 V 0.102054 -0.037313 37 V 0.130765 -0.214238 38 V 0.134062 -0.206937 39 V 0.148552 -0.229276 40 V 0.159652 -0.195996 41 V 0.169940 -0.217918 42 V 0.175803 -0.197582 43 V 0.183567 -0.207582 44 V 0.196620 -0.235351 45 V 0.197517 -0.222737 46 V 0.201918 -0.240597 47 V 0.204241 -0.244146 48 V 0.208173 -0.268419 49 V 0.213879 -0.230388 50 V 0.215100 -0.230320 51 V 0.215316 -0.232407 52 V 0.220598 -0.224965 53 V 0.289558 -0.077348 54 V 0.292969 -0.123734 55 V 0.301247 -0.085623 56 V 0.302146 -0.106759 57 V 0.337446 -0.036245 Total kinetic energy from orbitals=-3.434121632399D+01 1|1| IMPERIAL COLLEGE-CHWS-150|FTS|RPM6|ZDO|C8H8O2S1|AMS1015|08-Feb-20 18|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gr id=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.844402029 4,-0.7419920182,-0.4364764223|C,-1.7921964574,-1.4170504434,0.08595566 47|C,-0.6519669621,-0.7171596517,0.6636913038|C,-0.658414073,0.7424179 479,0.6357383375|C,-1.8046903627,1.409561108,0.0318002113|C,-2.8507977 051,0.7057151284,-0.4642156882|H,0.6127285613,-2.4447174113,0.81508591 16|H,-3.7072141294,-1.2616948998,-0.8518648502|H,-1.7696396974,-2.5065 047159,0.1070509732|C,0.4908174383,-1.3886016602,1.0268053589|C,0.4782 88848,1.4373659863,0.9727087306|H,-1.7917645788,2.4991806027,0.0111463 786|H,-3.718095435,1.2014818846,-0.8990659462|H,1.169088645,1.13431909 ,1.753802042|O,1.4322174059,-0.0236013519,-1.7272712796|S,1.815671432, 0.0041993887,-0.3562351708|O,3.1283421616,0.0206471179,0.1998759518|H, 1.1786970122,-1.0497789793,1.795691773|H,0.590909926,2.4856218772,0.72 06477203||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=3.852e- 009|RMSF=1.045e-005|Dipole=-1.2709632,0.0088083,0.7631531|PG=C01 [X(C8 H8O2S1)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 17:07:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Transition_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8444020294,-0.7419920182,-0.4364764223 C,0,-1.7921964574,-1.4170504434,0.0859556647 C,0,-0.6519669621,-0.7171596517,0.6636913038 C,0,-0.658414073,0.7424179479,0.6357383375 C,0,-1.8046903627,1.409561108,0.0318002113 C,0,-2.8507977051,0.7057151284,-0.4642156882 H,0,0.6127285613,-2.4447174113,0.8150859116 H,0,-3.7072141294,-1.2616948998,-0.8518648502 H,0,-1.7696396974,-2.5065047159,0.1070509732 C,0,0.4908174383,-1.3886016602,1.0268053589 C,0,0.478288848,1.4373659863,0.9727087306 H,0,-1.7917645788,2.4991806027,0.0111463786 H,0,-3.718095435,1.2014818846,-0.8990659462 H,0,1.169088645,1.13431909,1.753802042 O,0,1.4322174059,-0.0236013519,-1.7272712796 S,0,1.815671432,0.0041993887,-0.3562351708 O,0,3.1283421616,0.0206471179,0.1998759518 H,0,1.1786970122,-1.0497789793,1.795691773 H,0,0.590909926,2.4856218772,0.7206477203 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4599 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.3683 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(16,18) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5941 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6237 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4127 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4375 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1424 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.381 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8159 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9765 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8177 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3803 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4128 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1421 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4375 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5943 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7815 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6236 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1929 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 91.3493 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.1528 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.3303 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 111.7802 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 124.1557 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 91.3454 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.1936 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.7799 calculate D2E/DX2 analytically ! ! A28 A(16,11,19) 113.3314 calculate D2E/DX2 analytically ! ! A29 A(10,16,11) 73.2776 calculate D2E/DX2 analytically ! ! A30 A(10,16,14) 67.9858 calculate D2E/DX2 analytically ! ! A31 A(10,16,15) 113.5904 calculate D2E/DX2 analytically ! ! A32 A(10,16,17) 107.1024 calculate D2E/DX2 analytically ! ! A33 A(11,16,15) 113.5812 calculate D2E/DX2 analytically ! ! A34 A(11,16,17) 107.1021 calculate D2E/DX2 analytically ! ! A35 A(11,16,18) 67.9841 calculate D2E/DX2 analytically ! ! A36 A(14,16,15) 139.2959 calculate D2E/DX2 analytically ! ! A37 A(14,16,17) 84.4276 calculate D2E/DX2 analytically ! ! A38 A(14,16,18) 52.2758 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 128.59 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 139.3063 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 84.4278 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.49 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.5347 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8019 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1734 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0004 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7188 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7194 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0003 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4518 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -171.0245 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5307 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 9.9579 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0007 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7435 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 169.741 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0018 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.4177 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 123.9303 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -153.7916 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -163.9665 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -45.454 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 36.8241 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4527 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.53 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0268 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -9.9558 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -36.8152 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 45.4524 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 163.9637 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 153.7994 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -123.933 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -5.4217 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.8019 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.535 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1732 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,11) 50.4069 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,14) 77.1668 calculate D2E/DX2 analytically ! ! D39 D(3,10,16,15) -58.5348 calculate D2E/DX2 analytically ! ! D40 D(3,10,16,17) 153.6349 calculate D2E/DX2 analytically ! ! D41 D(7,10,16,11) 175.4613 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,14) -157.7788 calculate D2E/DX2 analytically ! ! D43 D(7,10,16,15) 66.5196 calculate D2E/DX2 analytically ! ! D44 D(7,10,16,17) -81.3107 calculate D2E/DX2 analytically ! ! D45 D(4,11,16,10) -50.4071 calculate D2E/DX2 analytically ! ! D46 D(4,11,16,15) 58.5463 calculate D2E/DX2 analytically ! ! D47 D(4,11,16,17) -153.6354 calculate D2E/DX2 analytically ! ! D48 D(4,11,16,18) -77.1677 calculate D2E/DX2 analytically ! ! D49 D(19,11,16,10) -175.4605 calculate D2E/DX2 analytically ! ! D50 D(19,11,16,15) -66.5071 calculate D2E/DX2 analytically ! ! D51 D(19,11,16,17) 81.3112 calculate D2E/DX2 analytically ! ! D52 D(19,11,16,18) 157.7789 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844402 -0.741992 -0.436476 2 6 0 -1.792196 -1.417050 0.085956 3 6 0 -0.651967 -0.717160 0.663691 4 6 0 -0.658414 0.742418 0.635738 5 6 0 -1.804690 1.409561 0.031800 6 6 0 -2.850798 0.705715 -0.464216 7 1 0 0.612729 -2.444717 0.815086 8 1 0 -3.707214 -1.261695 -0.851865 9 1 0 -1.769640 -2.506505 0.107051 10 6 0 0.490817 -1.388602 1.026805 11 6 0 0.478289 1.437366 0.972709 12 1 0 -1.791765 2.499181 0.011146 13 1 0 -3.718095 1.201482 -0.899066 14 1 0 1.169089 1.134319 1.753802 15 8 0 1.432217 -0.023601 -1.727271 16 16 0 1.815671 0.004199 -0.356235 17 8 0 3.128342 0.020647 0.199876 18 1 0 1.178697 -1.049779 1.795692 19 1 0 0.590910 2.485622 0.720648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354908 0.000000 3 C 2.453112 1.457309 0.000000 4 C 2.851607 2.500205 1.459859 0.000000 5 C 2.435049 2.827158 2.500200 1.457316 0.000000 6 C 1.447987 2.435048 2.851597 2.453119 1.354906 7 H 4.051843 2.715031 2.146353 3.435957 4.616591 8 H 1.089534 2.137975 3.453689 3.940129 3.396479 9 H 2.136362 1.089892 2.181925 3.474166 3.916946 10 C 3.699052 2.469445 1.374279 2.452532 3.753546 11 C 4.216121 3.753549 2.452540 1.374262 2.469428 12 H 3.437094 3.916946 3.474161 2.181929 1.089892 13 H 2.180463 3.396478 3.940119 3.453696 2.137973 14 H 4.942264 4.249754 2.816480 2.177939 3.447377 15 O 4.524567 3.953016 3.246775 3.246743 3.952956 16 S 4.720119 3.902844 2.765836 2.765877 3.902901 17 O 6.054770 5.127539 3.879461 3.879491 5.127586 18 H 4.611142 3.447360 2.177933 2.816459 4.249737 19 H 4.853637 4.616588 3.435956 2.146341 2.715017 6 7 8 9 10 6 C 0.000000 7 H 4.853643 0.000000 8 H 2.180464 4.779139 0.000000 9 H 3.437092 2.486123 2.494647 0.000000 10 C 4.216124 1.084006 4.600976 2.684273 0.000000 11 C 3.699038 3.887607 5.304002 4.621327 2.826513 12 H 2.136361 5.556081 4.307890 5.006653 4.621320 13 H 1.089534 5.915160 2.463653 4.307890 5.304004 14 H 4.611159 3.741688 6.025671 4.960193 2.711772 15 O 4.524536 3.605128 5.358448 4.447633 3.214716 16 S 4.720140 2.969218 5.687741 4.401446 2.368108 17 O 6.054787 3.575586 7.033874 5.512290 3.102633 18 H 4.942243 1.796597 5.561168 3.696789 1.085894 19 H 4.051829 4.931292 5.915154 5.556080 3.887590 11 12 13 14 15 11 C 0.000000 12 H 2.684249 0.000000 13 H 4.600959 2.494646 0.000000 14 H 1.085886 3.696802 5.561186 0.000000 15 O 3.214700 4.447537 5.358402 3.678028 0.000000 16 S 2.368259 4.401533 5.687770 2.479415 1.423921 17 O 3.102764 5.512368 7.033900 2.737449 2.567624 18 H 2.711782 4.960177 6.025651 2.184521 3.678122 19 H 1.084001 2.486104 4.779123 1.796585 3.605039 16 17 18 19 16 S 0.000000 17 O 1.425705 0.000000 18 H 2.479394 2.737436 0.000000 19 H 2.969373 3.575733 3.741694 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852827 -0.724021 0.446462 2 6 0 1.801626 -1.413594 -0.058752 3 6 0 0.656027 -0.729932 -0.645231 4 6 0 0.656045 0.729928 -0.645254 5 6 0 1.801669 1.413563 -0.058774 6 6 0 2.852846 0.723966 0.446453 7 1 0 -0.601498 -2.465626 -0.758480 8 1 0 3.719572 -1.231864 0.868281 9 1 0 1.783867 -2.503342 -0.058895 10 6 0 -0.485146 -1.413235 -0.990865 11 6 0 -0.485065 1.413278 -0.990934 12 1 0 1.783943 2.503311 -0.058934 13 1 0 3.719604 1.231789 0.868271 14 1 0 -1.177542 1.092280 -1.763322 15 8 0 -1.421899 0.000133 1.740303 16 16 0 -1.810820 -0.000034 0.370526 17 8 0 -3.125711 -0.000027 -0.180561 18 1 0 -1.177531 -1.092241 -1.763350 19 1 0 -0.601396 2.465666 -0.758542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051827 0.7011102 0.6546311 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.391061531839 -1.368201993350 0.843690434962 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.404578992059 -2.671306303767 -0.111024426087 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239712001910 -1.379370727247 -1.219310675943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.239746206168 1.379363882940 -1.219353645826 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.404661377074 2.671247854844 -0.111066400129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.391097444082 1.368096881342 0.843673569353 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.136666809679 -4.659357868566 -1.433320142429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.028972782146 -2.327885377875 1.640814123725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.371020062265 -4.730630137230 -0.111294608356 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.916792795569 -2.670626689261 -1.872464185296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.916639849720 2.670709058853 -1.872594265949 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371164546151 4.730572580763 -0.111369017188 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.029032957500 2.327744121445 1.640794108305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225232361940 2.064109383799 -3.332196400499 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 O15 Shell 15 SP 6 bf 39 - 42 -2.687000471253 0.000251185646 3.288696655279 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.421953566254 -0.000063970808 0.700192071130 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 O17 Shell 17 SP 6 bf 52 - 55 -5.906736935721 -0.000050875636 -0.341211513713 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 H18 Shell 18 S 6 bf 56 - 56 -2.225210244047 -2.064036798242 -3.332247981230 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 -1.136474063596 4.659433362629 -1.433436783454 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 337.7099571924 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Transition_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.400172951214E-02 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.73D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.00D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.77D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.79D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.10D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 1 1 C 1S 0.00847 0.29619 -0.04782 0.38777 -0.17279 2 1PX -0.00569 -0.09897 0.01416 -0.03797 0.07633 3 1PY 0.00161 0.04477 -0.00723 0.06444 0.11990 4 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 5 2 C 1S 0.01806 0.32675 -0.04900 0.17463 -0.38234 6 1PX -0.00965 -0.01726 -0.00023 0.15220 0.03734 7 1PY 0.00713 0.11650 -0.01664 0.06354 -0.00331 8 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 9 3 C 1S 0.06065 0.41302 -0.05959 -0.25028 -0.30074 10 1PX -0.02542 0.02946 -0.00346 0.18555 -0.00026 11 1PY 0.01003 0.06034 -0.00581 -0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00417 0.06585 -0.01897 13 4 C 1S 0.06065 0.41302 -0.05959 -0.25029 0.30074 14 1PX -0.02542 0.02946 -0.00346 0.18555 0.00027 15 1PY -0.01003 -0.06033 0.00581 0.02706 0.20440 16 1PZ 0.00349 0.03334 0.00417 0.06585 0.01897 17 5 C 1S 0.01806 0.32675 -0.04900 0.17462 0.38234 18 1PX -0.00965 -0.01726 -0.00023 0.15220 -0.03734 19 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 20 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 21 6 C 1S 0.00847 0.29619 -0.04782 0.38777 0.17280 22 1PX -0.00569 -0.09897 0.01416 -0.03796 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1PZ 1.08877 32 11 C 1S 1.13337 33 1PX 1.05873 34 1PY 1.13172 35 1PZ 1.08878 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 H 1S 0.82430 39 15 O 1S 1.87480 40 1PX 1.66806 41 1PY 1.63611 42 1PZ 1.46487 43 16 S 1S 1.80192 44 1PX 0.81614 45 1PY 0.75529 46 1PZ 0.80754 47 1D 0 0.10737 48 1D+1 0.20233 49 1D-1 0.05505 50 1D+2 0.06771 51 1D-2 0.04649 52 17 O 1S 1.87419 53 1PX 1.51525 54 1PY 1.64435 55 1PZ 1.63903 56 18 H 1S 0.82429 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948752 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172182 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125504 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643846 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.659840 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672814 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125514 2 C -0.172170 3 C 0.051196 4 C 0.051248 5 C -0.172182 6 C -0.125504 7 H 0.165879 8 H 0.150228 9 H 0.155486 10 C -0.412572 11 C -0.412603 12 H 0.155488 13 H 0.150227 14 H 0.175704 15 O -0.643846 16 S 1.340160 17 O -0.672814 18 H 0.175705 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016684 3 C 0.051196 4 C 0.051248 5 C -0.016693 6 C 0.024723 10 C -0.070987 11 C -0.071015 15 O -0.643846 16 S 1.340160 17 O -0.672814 APT charges: 1 1 C -0.161559 2 C -0.166491 3 C -0.081960 4 C -0.081791 5 C -0.166528 6 C -0.161505 7 H 0.220299 8 H 0.190463 9 H 0.179001 10 C -0.264841 11 C -0.264955 12 H 0.179007 13 H 0.190460 14 H 0.123305 15 O -0.792283 16 S 1.671346 17 O -0.955630 18 H 0.123300 19 H 0.220299 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028904 2 C 0.012511 3 C -0.081960 4 C -0.081791 5 C 0.012478 6 C 0.028954 10 C 0.078758 11 C 0.078650 15 O -0.792283 16 S 1.671346 17 O -0.955630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2227 Y= -0.0006 Z= -1.9527 Tot= 3.7682 N-N= 3.377099571924D+02 E-N=-6.035189251621D+02 KE=-3.434121632370D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179089 -0.911274 2 O -1.109516 -1.101020 3 O -1.091798 -0.871281 4 O -1.031671 -1.024891 5 O -0.997335 -1.002865 6 O -0.910147 -0.910249 7 O -0.858965 -0.859473 8 O -0.782180 -0.777059 9 O -0.736730 -0.735604 10 O -0.731246 -0.607855 11 O -0.640869 -0.624417 12 O -0.619890 -0.575838 13 O -0.601200 -0.606871 14 O -0.554946 -0.472062 15 O -0.552545 -0.403007 16 O -0.541593 -0.426831 17 O -0.537176 -0.519992 18 O -0.532714 -0.426732 19 O -0.521921 -0.533822 20 O -0.512250 -0.481292 21 O -0.481918 -0.442145 22 O -0.466788 -0.448288 23 O -0.443617 -0.438850 24 O -0.435134 -0.269254 25 O -0.431653 -0.268673 26 O -0.415210 -0.381837 27 O -0.398910 -0.404888 28 O -0.329454 -0.294434 29 O -0.329422 -0.349802 30 V -0.054835 -0.293535 31 V -0.015580 -0.176792 32 V 0.016255 -0.263514 33 V 0.027781 -0.230612 34 V 0.046726 -0.097473 35 V 0.082051 -0.238587 36 V 0.102054 -0.037313 37 V 0.130765 -0.214238 38 V 0.134062 -0.206937 39 V 0.148552 -0.229276 40 V 0.159652 -0.195996 41 V 0.169940 -0.217918 42 V 0.175803 -0.197582 43 V 0.183567 -0.207582 44 V 0.196620 -0.235351 45 V 0.197517 -0.222737 46 V 0.201918 -0.240597 47 V 0.204241 -0.244146 48 V 0.208173 -0.268419 49 V 0.213879 -0.230388 50 V 0.215100 -0.230320 51 V 0.215316 -0.232407 52 V 0.220598 -0.224965 53 V 0.289558 -0.077348 54 V 0.292969 -0.123734 55 V 0.301247 -0.085623 56 V 0.302146 -0.106759 57 V 0.337446 -0.036245 Total kinetic energy from orbitals=-3.434121632370D+01 Exact polarizability: 160.761 0.005 107.375 19.773 -0.002 61.758 Approx polarizability: 131.048 0.001 83.325 27.296 0.001 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.2005 -2.4357 -1.7069 -0.1311 -0.0181 0.7125 Low frequencies --- 1.8243 73.6127 77.6824 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2143321 77.7366491 29.4631993 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.2005 73.6127 77.6824 Red. masses -- 5.9698 7.6313 6.2045 Frc consts -- 0.8315 0.0244 0.0221 IR Inten -- 10.1593 3.4682 1.5997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 2 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 3 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 4 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 5 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 6 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 7 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 8 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 10 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 11 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 12 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 13 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 15 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 16 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 17 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 4 5 6 A A A Frequencies -- 97.9312 149.8777 165.3278 Red. masses -- 6.5287 10.1562 4.0979 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4856 4.9856 16.5472 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 2 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 3 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 4 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 5 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 6 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 7 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 8 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 9 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 11 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 12 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 15 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 16 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 18 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 7 8 9 A A A Frequencies -- 227.5882 241.3488 287.6364 Red. masses -- 5.2900 13.1988 3.8468 Frc consts -- 0.1614 0.4530 0.1875 IR Inten -- 5.2513 83.7071 24.9526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 -0.03 0.00 0.05 2 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 0.04 0.01 -0.11 3 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 -0.03 -0.01 -0.01 4 6 -0.13 0.01 0.15 0.04 0.11 -0.03 -0.03 0.01 -0.01 5 6 -0.14 0.01 0.18 0.06 0.04 0.04 0.04 -0.01 -0.11 6 6 0.01 0.00 -0.15 0.01 -0.02 0.06 -0.03 0.00 0.05 7 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 0.11 -0.11 0.33 8 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 -0.06 0.00 0.11 9 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 0.12 0.01 -0.26 10 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 -0.01 -0.13 0.18 11 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 -0.01 0.13 0.18 12 1 -0.24 0.00 0.37 0.09 0.04 0.10 0.12 -0.01 -0.26 13 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 -0.06 0.00 0.11 14 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 -0.15 0.28 0.25 15 8 0.20 0.00 -0.04 0.00 0.28 0.00 0.20 0.00 -0.08 16 16 0.06 0.00 0.01 0.00 -0.50 0.00 -0.08 0.00 0.02 17 8 0.16 0.00 -0.19 0.00 0.27 0.00 0.01 0.00 -0.17 18 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 -0.15 -0.28 0.25 19 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 0.11 0.11 0.33 10 11 12 A A A Frequencies -- 366.1714 410.2231 442.4887 Red. masses -- 3.6328 2.5419 2.6367 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4791 0.5065 0.9962 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 2 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 3 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 4 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 5 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 6 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 8 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 9 1 0.10 -0.02 -0.12 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 11 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 12 1 0.10 0.02 -0.12 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.03 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 15 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2460 486.3209 558.3617 Red. masses -- 2.9825 4.8315 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0846 0.3605 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 2 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 3 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 4 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 5 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 7 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 8 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 11 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 0.14 0.20 0.05 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 15 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2440 729.3656 741.2630 Red. masses -- 3.1349 1.1332 1.0747 Frc consts -- 0.9265 0.3552 0.3479 IR Inten -- 0.0285 3.3471 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 2 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 3 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 4 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 6 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 7 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 8 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 9 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 11 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 12 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0126 820.6251 859.5130 Red. masses -- 1.2593 5.6167 2.7388 Frc consts -- 0.4904 2.2286 1.1921 IR Inten -- 73.9677 2.3849 6.3421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 2 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 4 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 5 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 8 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 11 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 14 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 15 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 16 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 19 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3095 944.5411 955.8832 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1299 5.6572 7.1853 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 2 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 3 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 4 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 5 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 6 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 7 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 8 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 9 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 10 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 11 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 12 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.12 13 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.02 0.14 -0.20 14 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 15 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 19 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6781 976.2127 985.6463 Red. masses -- 1.6687 2.9078 1.6946 Frc consts -- 0.8998 1.6327 0.9700 IR Inten -- 21.2764 194.9581 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 2 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 3 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 4 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 5 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 6 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 7 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 8 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 9 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 10 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 0.01 -0.01 0.01 11 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 12 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 13 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 14 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 15 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 16 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.10 0.00 0.00 0.00 18 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 19 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1641 1049.1253 1103.5231 Red. masses -- 1.7299 1.1967 1.8017 Frc consts -- 1.0712 0.7760 1.2927 IR Inten -- 38.2680 2.1938 3.3048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 -0.03 2 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.06 0.01 3 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 4 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.04 0.01 5 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.03 7 1 -0.25 0.14 0.35 0.29 -0.11 -0.31 0.04 0.01 0.03 8 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 0.02 0.31 0.01 9 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 0.53 0.06 0.27 10 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 11 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 12 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 0.53 -0.06 0.27 13 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 15 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 19 1 -0.25 -0.15 0.36 -0.29 -0.11 0.31 0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0165 1193.3639 1223.2275 Red. masses -- 1.3488 1.0583 17.7478 Frc consts -- 1.0786 0.8880 15.6462 IR Inten -- 11.2436 1.5633 220.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 8 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 11 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 12 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 14 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 19 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8177 1304.7144 1314.1373 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4087 55.9871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 2 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 3 6 -0.05 0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 0.03 4 6 0.05 0.08 0.03 -0.02 0.05 0.00 0.06 0.01 0.03 5 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 6 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 7 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 8 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 9 1 0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 10 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 11 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 12 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 -0.09 13 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 -0.05 0.03 -0.02 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 19 1 0.07 -0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7699 1381.9562 1449.3341 Red. masses -- 2.0052 1.9510 6.6487 Frc consts -- 2.1683 2.1953 8.2285 IR Inten -- 0.1100 1.8981 28.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.02 -0.02 0.15 -0.01 -0.03 0.17 -0.02 2 6 0.10 -0.08 0.05 0.06 0.00 0.03 0.19 -0.11 0.10 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 -0.17 0.36 -0.08 4 6 0.06 0.08 0.04 0.05 0.07 0.02 -0.17 -0.36 -0.08 5 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 0.19 0.11 0.10 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 -0.03 -0.17 -0.02 7 1 0.17 -0.04 0.14 0.26 -0.04 0.17 -0.26 0.03 -0.10 8 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 -0.22 -0.31 -0.11 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 0.02 -0.04 0.00 10 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 0.04 -0.02 0.02 11 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 0.04 0.02 0.02 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 0.02 0.04 0.00 13 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 -0.22 0.31 -0.11 14 1 -0.10 0.31 0.02 0.01 -0.21 0.01 0.02 -0.07 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 -0.02 0.01 0.21 0.01 0.02 0.07 0.02 19 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.5240 1640.6582 1652.0653 Red. masses -- 7.0189 9.5789 9.8629 Frc consts -- 9.7126 15.1915 15.8602 IR Inten -- 73.2712 3.5645 2.3286 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 2 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 3 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 4 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 5 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 6 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 7 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 8 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 9 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 10 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 11 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 12 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 13 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 43 44 45 A A A Frequencies -- 1729.2964 2698.7271 2702.1285 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8930 4.6943 4.7117 IR Inten -- 0.4876 17.2352 90.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 8 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 0.03 -0.04 0.04 11 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 0.03 0.04 0.04 12 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.03 0.00 13 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 -0.39 0.15 -0.43 -0.38 0.14 -0.41 19 1 -0.01 -0.02 0.00 -0.07 0.36 0.06 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0351 2748.4184 2753.7100 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5053 53.1386 58.8888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 8 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 14 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0120 2761.6553 2770.5864 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1375 249.4345 21.1274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 7 1 0.07 0.56 -0.12 0.03 0.22 -0.05 0.06 0.52 -0.12 8 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 10 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 11 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 12 1 0.00 0.15 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 13 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 19 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 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 -- 900.038292574.119152756.88292 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00001 Z -0.02126 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00518 0.70111 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.2 (Joules/Mol) 82.55359 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.91 111.77 140.90 215.64 237.87 (Kelvin) 327.45 347.25 413.84 526.84 590.22 636.64 646.36 699.71 803.36 1019.00 1049.39 1066.51 1169.74 1180.70 1236.65 1286.71 1358.98 1375.30 1376.44 1404.55 1418.12 1474.98 1509.46 1587.72 1676.20 1716.98 1759.95 1825.54 1877.19 1890.75 1949.21 1988.32 2085.27 2204.96 2360.54 2376.95 2488.07 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095058 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099059 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.282 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.189069D-43 -43.723380 -100.676803 Total V=0 0.614824D+17 16.788751 38.657527 Vib (Bot) 0.244121D-57 -57.612395 -132.657441 Vib (Bot) 1 0.280032D+01 0.447208 1.029734 Vib (Bot) 2 0.265204D+01 0.423579 0.975327 Vib (Bot) 3 0.209646D+01 0.321487 0.740251 Vib (Bot) 4 0.135294D+01 0.131280 0.302283 Vib (Bot) 5 0.122078D+01 0.086638 0.199492 Vib (Bot) 6 0.866325D+00 -0.062319 -0.143495 Vib (Bot) 7 0.811937D+00 -0.090478 -0.208333 Vib (Bot) 8 0.665698D+00 -0.176723 -0.406919 Vib (Bot) 9 0.498491D+00 -0.302343 -0.696169 Vib (Bot) 10 0.431211D+00 -0.365310 -0.841158 Vib (Bot) 11 0.389904D+00 -0.409042 -0.941854 Vib (Bot) 12 0.381956D+00 -0.417987 -0.962450 Vib (Bot) 13 0.342032D+00 -0.465933 -1.072850 Vib (Bot) 14 0.278798D+00 -0.554710 -1.277266 Vib (V=0) 0.793846D+03 2.899736 6.676889 Vib (V=0) 1 0.334461D+01 0.524345 1.207350 Vib (V=0) 2 0.319876D+01 0.504981 1.162762 Vib (V=0) 3 0.265526D+01 0.424107 0.976543 Vib (V=0) 4 0.194238D+01 0.288334 0.663914 Vib (V=0) 5 0.181921D+01 0.259882 0.598402 Vib (V=0) 6 0.150026D+01 0.176166 0.405638 Vib (V=0) 7 0.145354D+01 0.162427 0.374003 Vib (V=0) 8 0.133256D+01 0.124686 0.287101 Vib (V=0) 9 0.120604D+01 0.081362 0.187343 Vib (V=0) 10 0.116026D+01 0.064555 0.148644 Vib (V=0) 11 0.113405D+01 0.054634 0.125799 Vib (V=0) 12 0.112920D+01 0.052770 0.121508 Vib (V=0) 13 0.110579D+01 0.043674 0.100563 Vib (V=0) 14 0.107248D+01 0.030388 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904691D+06 5.956500 13.715349 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004101 -0.000009211 0.000001420 2 6 -0.000008241 -0.000001835 -0.000008466 3 6 0.000025926 -0.000019000 0.000011741 4 6 0.000014108 0.000016169 0.000008196 5 6 -0.000007448 0.000001178 -0.000006938 6 6 0.000003325 0.000009069 0.000000829 7 1 0.000002784 0.000002479 -0.000002400 8 1 -0.000000360 -0.000000130 0.000000204 9 1 -0.000000176 -0.000000188 0.000000370 10 6 -0.000041724 -0.000000692 0.000017960 11 6 -0.000027463 0.000000584 0.000013354 12 1 -0.000000181 0.000000249 0.000000208 13 1 -0.000000271 0.000000111 0.000000138 14 1 0.000003061 -0.000001445 -0.000004755 15 8 -0.000000969 -0.000002730 -0.000004859 16 16 0.000022973 0.000005687 -0.000018138 17 8 0.000004610 -0.000001165 -0.000000059 18 1 0.000004487 0.000000817 -0.000008168 19 1 0.000001459 0.000000054 -0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041724 RMS 0.000010454 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022436 RMS 0.000004330 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 --- -0.04094 0.00609 0.00667 0.00730 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01654 0.01703 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04568 0.06616 0.07903 0.10307 Eigenvalues --- 0.10513 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35683 0.38931 0.42780 Eigenvalues --- 0.49750 0.52280 0.55783 0.59528 0.63732 Eigenvalues --- 0.70388 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D27 D19 1 0.52913 0.52907 -0.29149 0.29148 -0.24290 D30 R22 R19 A29 R7 1 0.24288 0.11456 0.11456 -0.10808 -0.09874 Angle between quadratic step and forces= 110.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008233 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R2 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75873 0.00001 0.00000 -0.00003 -0.00003 2.75870 R7 2.59701 -0.00002 0.00000 0.00002 0.00002 2.59703 R8 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R9 2.59698 -0.00001 0.00000 0.00005 0.00005 2.59703 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47507 0.00002 0.00000 -0.00024 -0.00024 4.47484 R15 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R16 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R17 4.47536 0.00002 0.00000 -0.00052 -0.00052 4.47484 R18 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R19 4.68541 0.00000 0.00000 -0.00015 -0.00015 4.68526 R20 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 R21 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 R22 4.68538 0.00000 0.00000 -0.00011 -0.00011 4.68526 A1 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A5 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A9 2.09118 0.00000 0.00000 -0.00004 -0.00004 2.09115 A10 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A11 2.09121 0.00000 0.00000 -0.00007 -0.00007 2.09115 A12 2.11849 0.00000 0.00000 0.00003 0.00003 2.11851 A13 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A14 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A15 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59435 0.00000 0.00000 0.00006 0.00006 1.59440 A21 2.16688 0.00001 0.00000 0.00002 0.00002 2.16689 A22 1.97799 0.00000 0.00000 -0.00010 -0.00010 1.97789 A23 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95092 A24 2.16693 0.00000 0.00000 -0.00003 -0.00003 2.16689 A25 1.59428 0.00000 0.00000 0.00013 0.00013 1.59440 A26 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A27 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A28 1.97801 0.00000 0.00000 -0.00012 -0.00012 1.97789 A29 1.27893 -0.00001 0.00000 0.00006 0.00006 1.27900 A30 1.18658 0.00000 0.00000 0.00004 0.00004 1.18662 A31 1.98253 0.00000 0.00000 -0.00011 -0.00011 1.98242 A32 1.86929 0.00000 0.00000 0.00011 0.00011 1.86940 A33 1.98237 0.00000 0.00000 0.00005 0.00005 1.98242 A34 1.86929 0.00000 0.00000 0.00012 0.00012 1.86940 A35 1.18655 0.00000 0.00000 0.00007 0.00007 1.18662 A36 2.43117 0.00000 0.00000 0.00008 0.00008 2.43125 A37 1.47354 0.00000 0.00000 0.00012 0.00012 1.47366 A38 0.91239 0.00000 0.00000 0.00004 0.00004 0.91243 A39 2.24432 0.00000 0.00000 -0.00013 -0.00013 2.24419 A40 2.43135 0.00000 0.00000 -0.00010 -0.00010 2.43125 A41 1.47354 0.00000 0.00000 0.00011 0.00011 1.47366 D1 0.02601 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D7 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D10 -2.98494 0.00000 0.00000 0.00011 0.00011 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17380 0.00000 0.00000 0.00012 0.00012 0.17392 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -2.96258 0.00000 0.00000 0.00014 0.00014 -2.96244 D15 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 0.09456 0.00000 0.00000 0.00007 0.00007 0.09463 D18 2.16299 0.00000 0.00000 -0.00002 -0.00002 2.16298 D19 -2.68417 -0.00001 0.00000 0.00009 0.00009 -2.68408 D20 -2.86176 0.00000 0.00000 0.00018 0.00018 -2.86157 D21 -0.79332 0.00000 0.00000 0.00010 0.00010 -0.79322 D22 0.64270 -0.00001 0.00000 0.00020 0.00020 0.64290 D23 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D24 -3.13339 0.00000 0.00000 -0.00002 -0.00002 -3.13341 D25 2.98498 0.00000 0.00000 -0.00015 -0.00015 2.98483 D26 -0.17376 0.00000 0.00000 -0.00016 -0.00016 -0.17392 D27 -0.64255 0.00001 0.00000 -0.00036 -0.00036 -0.64290 D28 0.79329 0.00000 0.00000 -0.00007 -0.00007 0.79322 D29 2.86171 0.00000 0.00000 -0.00014 -0.00014 2.86157 D30 2.68431 0.00001 0.00000 -0.00022 -0.00022 2.68408 D31 -2.16304 0.00000 0.00000 0.00006 0.00006 -2.16298 D32 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 0.87977 0.00000 0.00000 -0.00003 -0.00003 0.87973 D38 1.34682 0.00000 0.00000 -0.00002 -0.00002 1.34680 D39 -1.02163 0.00000 0.00000 -0.00013 -0.00013 -1.02176 D40 2.68143 0.00000 0.00000 0.00008 0.00008 2.68151 D41 3.06238 0.00000 0.00000 -0.00005 -0.00005 3.06233 D42 -2.75376 0.00000 0.00000 -0.00003 -0.00003 -2.75379 D43 1.16099 0.00000 0.00000 -0.00014 -0.00014 1.16084 D44 -1.41914 0.00000 0.00000 0.00007 0.00007 -1.41907 D45 -0.87977 0.00000 0.00000 0.00004 0.00004 -0.87973 D46 1.02183 0.00000 0.00000 -0.00007 -0.00007 1.02176 D47 -2.68144 0.00000 0.00000 -0.00007 -0.00007 -2.68151 D48 -1.34683 0.00000 0.00000 0.00003 0.00003 -1.34680 D49 -3.06236 0.00000 0.00000 0.00003 0.00003 -3.06233 D50 -1.16077 0.00000 0.00000 -0.00008 -0.00008 -1.16084 D51 1.41915 0.00000 0.00000 -0.00008 -0.00008 1.41907 D52 2.75376 0.00000 0.00000 0.00003 0.00003 2.75379 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy= 8.249205D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4599 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,16) 2.3681 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,16) 2.3683 -DE/DX = 0.0 ! ! R18 R(11,19) 1.084 -DE/DX = 0.0 ! ! R19 R(14,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4257 -DE/DX = 0.0 ! ! R22 R(16,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5941 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6237 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4127 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4375 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1424 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.381 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8159 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9765 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8177 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3803 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4128 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1421 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4375 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5943 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7815 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6236 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1929 -DE/DX = 0.0 ! ! A20 A(3,10,16) 91.3493 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.1528 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3303 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.7802 -DE/DX = 0.0 ! ! A24 A(4,11,14) 124.1557 -DE/DX = 0.0 ! ! A25 A(4,11,16) 91.3454 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.1936 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.7799 -DE/DX = 0.0 ! ! A28 A(16,11,19) 113.3314 -DE/DX = 0.0 ! ! A29 A(10,16,11) 73.2776 -DE/DX = 0.0 ! ! A30 A(10,16,14) 67.9858 -DE/DX = 0.0 ! ! A31 A(10,16,15) 113.5904 -DE/DX = 0.0 ! ! A32 A(10,16,17) 107.1024 -DE/DX = 0.0 ! ! A33 A(11,16,15) 113.5812 -DE/DX = 0.0 ! ! A34 A(11,16,17) 107.1021 -DE/DX = 0.0 ! ! A35 A(11,16,18) 67.9841 -DE/DX = 0.0 ! ! A36 A(14,16,15) 139.2959 -DE/DX = 0.0 ! ! A37 A(14,16,17) 84.4276 -DE/DX = 0.0 ! ! A38 A(14,16,18) 52.2758 -DE/DX = 0.0 ! ! A39 A(15,16,17) 128.59 -DE/DX = 0.0 ! ! A40 A(15,16,18) 139.3063 -DE/DX = 0.0 ! ! A41 A(17,16,18) 84.4278 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.49 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.5347 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8019 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1734 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7188 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4518 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0245 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9579 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0007 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7435 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.741 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0018 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4177 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 123.9303 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -153.7916 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9665 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -45.454 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 36.8241 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4527 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.53 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0268 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.9558 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -36.8152 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 45.4524 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 163.9637 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 153.7994 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -123.933 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -5.4217 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.8019 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.535 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1732 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) 50.4069 -DE/DX = 0.0 ! ! D38 D(3,10,16,14) 77.1668 -DE/DX = 0.0 ! ! D39 D(3,10,16,15) -58.5348 -DE/DX = 0.0 ! ! D40 D(3,10,16,17) 153.6349 -DE/DX = 0.0 ! ! D41 D(7,10,16,11) 175.4613 -DE/DX = 0.0 ! ! D42 D(7,10,16,14) -157.7788 -DE/DX = 0.0 ! ! D43 D(7,10,16,15) 66.5196 -DE/DX = 0.0 ! ! D44 D(7,10,16,17) -81.3107 -DE/DX = 0.0 ! ! D45 D(4,11,16,10) -50.4071 -DE/DX = 0.0 ! ! D46 D(4,11,16,15) 58.5463 -DE/DX = 0.0 ! ! D47 D(4,11,16,17) -153.6354 -DE/DX = 0.0 ! ! D48 D(4,11,16,18) -77.1677 -DE/DX = 0.0 ! ! D49 D(19,11,16,10) -175.4605 -DE/DX = 0.0 ! ! D50 D(19,11,16,15) -66.5071 -DE/DX = 0.0 ! ! D51 D(19,11,16,17) 81.3112 -DE/DX = 0.0 ! ! 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 17:07:59 2018.