Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5616. 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 31-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.3\chel e_jmol.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint pop=full ------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85263 -0.72399 0.44656 C 1.80154 -1.41358 -0.05882 C 0.65602 -0.72992 -0.6455 C 0.65601 0.72991 -0.64551 C 1.80152 1.41359 -0.05884 C 2.85262 0.72401 0.44655 H 3.71932 -1.2318 0.86852 H 1.7838 -2.50333 -0.059 H 1.78377 2.50333 -0.05904 H 3.71931 1.23185 0.8685 C -0.48529 1.41308 -0.99095 C -0.48527 -1.41312 -0.99094 H -1.17757 1.09218 -1.76357 H -0.60183 2.46542 -0.75839 H -0.60179 -2.46545 -0.75836 H -1.17756 -1.09223 -1.76355 S -1.81061 0. 0.37042 O -1.42112 0.00001 1.74007 O -3.12592 0.00001 -0.17971 Add virtual bond connecting atoms S17 and C11 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and C12 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S17 and H16 Dist= 4.69D+00. 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(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,12) 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(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3678 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.084 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(12,17) 2.3679 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.424 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5943 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6241 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.781 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.412 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4383 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1422 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9776 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3833 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.8099 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9777 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8098 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3833 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4119 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1422 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4383 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5943 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.781 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.624 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 124.1515 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 121.1943 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 91.3547 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 111.7771 calculate D2E/DX2 analytically ! ! A23 A(14,11,17) 113.3175 calculate D2E/DX2 analytically ! ! A24 A(3,12,15) 121.1944 calculate D2E/DX2 analytically ! ! A25 A(3,12,16) 124.1517 calculate D2E/DX2 analytically ! ! A26 A(3,12,17) 91.3541 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 111.7774 calculate D2E/DX2 analytically ! ! A28 A(15,12,17) 113.3178 calculate D2E/DX2 analytically ! ! A29 A(11,17,12) 73.2806 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.9848 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.5728 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 107.1286 calculate D2E/DX2 analytically ! ! A33 A(12,17,13) 67.9847 calculate D2E/DX2 analytically ! ! A34 A(12,17,18) 113.5726 calculate D2E/DX2 analytically ! ! A35 A(12,17,19) 107.1296 calculate D2E/DX2 analytically ! ! A36 A(13,17,16) 52.2727 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 139.2897 calculate D2E/DX2 analytically ! ! A38 A(13,17,19) 84.4587 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.2893 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 84.4595 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5718 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4903 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5367 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8011 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1719 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7196 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7195 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4527 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -171.0029 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.532 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 9.9818 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7202 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 169.7206 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0002 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) 5.4114 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -153.7887 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,17) 123.9127 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,15) -163.9505 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) 36.8493 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,17) -45.4493 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4524 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5322 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0026 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -9.982 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -36.8505 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 163.951 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 45.4497 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 153.7875 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,14) -5.411 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -123.9123 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4903 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.8011 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5367 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.172 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,12) -50.4088 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,16) -77.1692 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,18) 58.5274 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,19) -153.6609 calculate D2E/DX2 analytically ! ! D41 D(14,11,17,12) -175.4635 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,16) 157.7762 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,18) -66.5273 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,19) 81.2845 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,11) 50.4088 calculate D2E/DX2 analytically ! ! D46 D(3,12,17,13) 77.1693 calculate D2E/DX2 analytically ! ! D47 D(3,12,17,18) -58.5277 calculate D2E/DX2 analytically ! ! D48 D(3,12,17,19) 153.6595 calculate D2E/DX2 analytically ! ! D49 D(15,12,17,11) 175.4633 calculate D2E/DX2 analytically ! ! D50 D(15,12,17,13) -157.7762 calculate D2E/DX2 analytically ! ! D51 D(15,12,17,18) 66.5268 calculate D2E/DX2 analytically ! ! D52 D(15,12,17,19) -81.286 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 2.852628 -0.723985 0.446559 2 6 0 1.801535 -1.413578 -0.058823 3 6 0 0.656024 -0.729924 -0.645500 4 6 0 0.656014 0.729909 -0.645508 5 6 0 1.801517 1.413587 -0.058843 6 6 0 2.852619 0.724014 0.446548 7 1 0 3.719322 -1.231802 0.868519 8 1 0 1.783801 -2.503325 -0.059002 9 1 0 1.783769 2.503334 -0.059038 10 1 0 3.719307 1.231848 0.868499 11 6 0 -0.485294 1.413084 -0.990951 12 6 0 -0.485271 -1.413121 -0.990938 13 1 0 -1.177572 1.092180 -1.763565 14 1 0 -0.601829 2.465417 -0.758387 15 1 0 -0.601794 -2.465450 -0.758356 16 1 0 -1.177562 -1.092230 -1.763545 17 16 0 -1.810611 -0.000002 0.370421 18 8 0 -1.421115 0.000008 1.740072 19 8 0 -3.125923 0.000010 -0.179713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354897 0.000000 3 C 2.453100 1.457315 0.000000 4 C 2.851584 2.500191 1.459833 0.000000 5 C 2.435052 2.827165 2.500192 1.457316 0.000000 6 C 1.447999 2.435052 2.851584 2.453099 1.354897 7 H 1.089535 2.137969 3.453683 3.940107 3.396477 8 H 2.136360 1.089891 2.181928 3.474147 3.916952 9 H 3.437103 3.916952 3.474148 2.181929 1.089892 10 H 2.180470 3.396477 3.940107 3.453683 2.137969 11 C 4.216067 3.753461 2.452433 1.374279 2.469480 12 C 3.699037 2.469478 1.374278 2.452434 3.753462 13 H 4.942228 4.249711 2.816417 2.177919 3.447369 14 H 4.853602 4.616508 3.435861 2.146369 2.715102 15 H 4.051858 2.715101 2.146367 3.435860 4.616508 16 H 4.611138 3.447370 2.177918 2.816416 4.249711 17 S 4.719719 3.902569 2.765713 2.765704 3.902559 18 O 4.523519 3.952179 3.246269 3.246261 3.952171 19 O 6.054705 5.127640 3.879805 3.879789 5.127619 6 7 8 9 10 6 C 0.000000 7 H 2.180470 0.000000 8 H 3.437102 2.494656 0.000000 9 H 2.136361 4.307896 5.006659 0.000000 10 H 1.089535 2.463650 4.307895 2.494656 0.000000 11 C 3.699038 5.303946 4.621210 2.684354 4.600986 12 C 4.216067 4.600985 2.684350 4.621212 5.303946 13 H 4.611137 6.025639 4.960133 3.696797 5.561177 14 H 4.051859 5.915116 5.555967 2.486283 4.779191 15 H 4.853601 4.779190 2.486281 5.555967 5.915115 16 H 4.942227 5.561179 3.696800 4.960132 6.025639 17 S 4.719715 5.687319 4.401230 4.401215 5.687313 18 O 4.523515 5.357336 4.446890 4.446877 5.357332 19 O 6.054696 7.033742 5.512408 5.512374 7.033729 11 12 13 14 15 11 C 0.000000 12 C 2.826205 0.000000 13 H 1.085892 2.711598 0.000000 14 H 1.084007 3.887251 1.796564 0.000000 15 H 3.887248 1.084006 3.741483 4.930867 0.000000 16 H 2.711593 1.085891 2.184410 3.741479 1.796565 17 S 2.367828 2.367853 2.479414 2.968780 2.968806 18 O 3.214192 3.214211 3.677992 3.604410 3.604430 19 O 3.102871 3.102913 2.738155 3.575492 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479420 0.000000 18 O 3.677993 1.423956 0.000000 19 O 2.738179 1.425725 2.567478 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 -2.852628 0.723985 0.446559 2 6 0 -1.801535 1.413578 -0.058823 3 6 0 -0.656024 0.729924 -0.645500 4 6 0 -0.656014 -0.729909 -0.645508 5 6 0 -1.801517 -1.413587 -0.058843 6 6 0 -2.852619 -0.724014 0.446548 7 1 0 -3.719322 1.231802 0.868519 8 1 0 -1.783801 2.503325 -0.059002 9 1 0 -1.783769 -2.503334 -0.059038 10 1 0 -3.719307 -1.231848 0.868499 11 6 0 0.485294 -1.413084 -0.990951 12 6 0 0.485271 1.413121 -0.990938 13 1 0 1.177572 -1.092180 -1.763565 14 1 0 0.601829 -2.465417 -0.758387 15 1 0 0.601794 2.465450 -0.758356 16 1 0 1.177562 1.092230 -1.763545 17 16 0 1.810611 0.000002 0.370421 18 8 0 1.421115 -0.000008 1.740072 19 8 0 3.125923 -0.000010 -0.179713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053315 0.7011922 0.6547084 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.390685814954 1.368133346312 0.843874276598 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 -3.404407911531 2.671275269786 -0.111159295892 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 -1.239705832611 1.379356451380 -1.219818154355 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 -1.239686921018 -1.379328118369 -1.219833272164 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 -3.404373868705 -2.671292312693 -0.111197090415 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 -5.390668793203 -1.368188204380 0.843853489610 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 -7.028500120954 2.327768393427 1.641263115630 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 -3.370895518988 4.730598654094 -0.111497556870 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 -3.370834998600 -4.730615696653 -0.111565587011 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.028471750876 -2.327855393856 1.641225321108 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 C11 Shell 11 SP 6 bf 29 - 32 0.917072638960 -2.670341757998 -1.872625936687 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 C12 Shell 12 SP 6 bf 33 - 36 0.917029147514 2.670411687394 -1.872601370247 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 H13 Shell 13 S 6 bf 37 - 37 2.225288463632 -2.063921076255 -3.332654803120 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.137291884187 -4.658962927452 -1.433143668318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.137225695365 4.659025300231 -1.433085086808 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 2.225269544925 2.064015585682 -3.332617008597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.421558794345 0.000003797228 0.699994308292 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 2.685518024491 -0.000015103858 3.288259595925 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.907138253643 -0.000018866573 -0.339608288097 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7173835691 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) = 0.400174882083E-02 A.U. after 20 cycles NFock= 19 Conv=0.58D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.83D-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 -- -1.17910 -1.10953 -1.09176 -1.03169 -0.99732 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55497 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32945 -0.32944 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02779 0.04677 Alpha virt. eigenvalues -- 0.08205 0.10202 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28951 0.29291 Alpha virt. eigenvalues -- 0.30121 0.30208 0.33740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10953 -1.09176 -1.03169 -0.99732 1 1 C 1S 0.00848 0.29610 -0.04800 0.38779 0.17281 2 1PX 0.00570 0.09895 -0.01421 0.03799 0.07632 3 1PY -0.00162 -0.04476 0.00726 -0.06443 0.11991 4 1PZ -0.00227 -0.04784 0.00741 -0.01983 -0.03668 5 2 C 1S 0.01808 0.32668 -0.04917 0.17471 0.38235 6 1PX 0.00966 0.01728 0.00025 -0.15217 0.03732 7 1PY -0.00713 -0.11648 0.01670 -0.06357 -0.00332 8 1PZ -0.00276 -0.00815 0.00171 0.06944 -0.01755 9 3 C 1S 0.06070 0.41304 -0.05970 -0.25018 0.30072 10 1PX 0.02544 -0.02940 0.00352 -0.18559 -0.00026 11 1PY -0.01004 -0.06036 0.00583 0.02707 0.20438 12 1PZ 0.00350 0.03336 0.00414 0.06585 0.01900 13 4 C 1S 0.06070 0.41304 -0.05970 -0.25018 -0.30072 14 1PX 0.02544 -0.02940 0.00352 -0.18558 0.00025 15 1PY 0.01004 0.06036 -0.00583 -0.02708 0.20438 16 1PZ 0.00350 0.03336 0.00414 0.06584 -0.01900 17 5 C 1S 0.01808 0.32668 -0.04917 0.17471 -0.38235 18 1PX 0.00966 0.01728 0.00025 -0.15217 -0.03732 19 1PY 0.00713 0.11648 -0.01670 0.06356 -0.00332 20 1PZ -0.00276 -0.00815 0.00170 0.06944 0.01755 21 6 C 1S 0.00848 0.29610 -0.04800 0.38779 -0.17281 22 1PX 0.00570 0.09895 -0.01421 0.03799 -0.07633 23 1PY 0.00162 0.04476 -0.00726 0.06443 0.11991 24 1PZ -0.00227 -0.04784 0.00741 -0.01983 0.03668 25 7 H 1S 0.00150 0.08379 -0.01423 0.14412 0.06975 26 8 H 1S 0.00609 0.09958 -0.01543 0.04587 0.17474 27 9 H 1S 0.00609 0.09958 -0.01543 0.04587 -0.17473 28 10 H 1S 0.00150 0.08379 -0.01423 0.14412 -0.06975 29 11 C 1S 0.06752 0.19940 -0.05042 -0.31639 -0.30271 30 1PX 0.00850 -0.08854 -0.00018 0.05476 0.09978 31 1PY 0.02724 0.06520 -0.01343 -0.07967 0.00185 32 1PZ 0.01850 0.02934 0.00667 -0.00867 -0.03427 33 12 C 1S 0.06751 0.19940 -0.05042 -0.31639 0.30271 34 1PX 0.00849 -0.08854 -0.00018 0.05475 -0.09978 35 1PY -0.02724 -0.06520 0.01343 0.07968 0.00185 36 1PZ 0.01849 0.02934 0.00667 -0.00867 0.03427 37 13 H 1S 0.03844 0.06967 -0.03629 -0.14307 -0.09384 38 14 H 1S 0.02309 0.06508 -0.01686 -0.10628 -0.14077 39 15 H 1S 0.02309 0.06508 -0.01686 -0.10628 0.14077 40 16 H 1S 0.03844 0.06967 -0.03629 -0.14307 0.09384 41 17 S 1S 0.63388 -0.02779 -0.00739 -0.02252 0.00000 42 1PX 0.15137 -0.12094 -0.30248 0.09618 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.04855 44 1PZ 0.14328 0.00144 0.36647 0.07511 0.00000 45 1D 0 0.04146 0.00562 0.07702 0.00423 0.00000 46 1D+1 -0.07304 0.01518 0.00921 -0.01605 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00367 48 1D+2 0.05207 -0.01262 -0.04378 0.00717 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00448 50 18 O 1S 0.44560 0.02156 0.58786 0.06703 0.00000 51 1PX 0.09704 -0.01912 0.02882 0.02638 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.01148 53 1PZ -0.24608 -0.00883 -0.18223 -0.00626 0.00000 54 19 O 1S 0.42852 -0.15861 -0.57010 0.08771 0.00000 55 1PX -0.22792 0.04874 0.17944 -0.00866 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 57 1PZ 0.12361 -0.03187 -0.04344 0.03044 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85898 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.28036 0.29490 0.10221 0.24444 -0.03383 2 1PX 0.06407 -0.15312 -0.10914 -0.06756 0.05676 3 1PY 0.18572 -0.11616 -0.20262 0.15084 0.03125 4 1PZ -0.03185 0.07641 0.05057 0.03387 -0.02282 5 2 C 1S 0.28200 -0.18680 -0.29079 -0.12658 0.03961 6 1PX -0.16702 -0.14968 0.01806 -0.26163 -0.01087 7 1PY -0.01299 0.01753 -0.19786 -0.01174 -0.01229 8 1PZ 0.07695 0.07990 -0.01354 0.13109 0.01557 9 3 C 1S -0.13120 -0.19810 0.20639 -0.21135 -0.02956 10 1PX -0.15858 0.21368 0.04183 0.13356 -0.03355 11 1PY -0.08666 0.07073 -0.31042 -0.12605 -0.04757 12 1PZ 0.05865 -0.08260 -0.03367 -0.06276 0.05929 13 4 C 1S 0.13120 -0.19810 0.20638 0.21135 -0.02954 14 1PX 0.15858 0.21368 0.04183 -0.13355 -0.03356 15 1PY -0.08666 -0.07073 0.31042 -0.12605 0.04755 16 1PZ -0.05865 -0.08260 -0.03367 0.06275 0.05930 17 5 C 1S -0.28200 -0.18680 -0.29079 0.12658 0.03963 18 1PX 0.16702 -0.14968 0.01806 0.26163 -0.01084 19 1PY -0.01298 -0.01754 0.19786 -0.01173 0.01229 20 1PZ -0.07695 0.07990 -0.01354 -0.13110 0.01555 21 6 C 1S -0.28036 0.29490 0.10221 -0.24444 -0.03386 22 1PX -0.06407 -0.15312 -0.10914 0.06756 0.05676 23 1PY 0.18572 0.11615 0.20262 0.15085 -0.03123 24 1PZ 0.03185 0.07641 0.05058 -0.03386 -0.02283 25 7 H 1S 0.13796 0.18816 0.05356 0.19401 -0.03997 26 8 H 1S 0.11675 -0.07304 -0.24978 -0.06685 0.00922 27 9 H 1S -0.11675 -0.07304 -0.24978 0.06685 0.00923 28 10 H 1S -0.13796 0.18816 0.05356 -0.19400 -0.04000 29 11 C 1S 0.35980 0.28076 -0.16837 -0.24338 -0.08837 30 1PX -0.03078 0.10643 -0.06147 -0.20057 0.06994 31 1PY -0.00316 -0.01004 0.17413 0.06881 0.05502 32 1PZ 0.00222 -0.04934 0.01181 0.08761 0.04786 33 12 C 1S -0.35980 0.28076 -0.16837 0.24339 -0.08833 34 1PX 0.03078 0.10643 -0.06146 0.20057 0.06996 35 1PY -0.00316 0.01004 -0.17413 0.06882 -0.05501 36 1PZ -0.00222 -0.04934 0.01181 -0.08762 0.04785 37 13 H 1S 0.14829 0.19272 -0.08305 -0.20662 -0.02093 38 14 H 1S 0.16442 0.13488 -0.18089 -0.15850 -0.06272 39 15 H 1S -0.16442 0.13488 -0.18089 0.15850 -0.06270 40 16 H 1S -0.14829 0.19272 -0.08305 0.20663 -0.02090 41 17 S 1S 0.00000 0.09482 -0.00702 -0.00003 0.50448 42 1PX 0.00000 -0.08005 -0.00408 0.00001 -0.06769 43 1PY 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0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66807 52 1PY 0.00000 1.63624 53 1PZ 0.00000 0.00000 1.46486 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51494 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.64445 57 1PZ 0.00000 1.63933 Gross orbital populations: 1 1 1 C 1S 1.10810 2 1PX 1.03476 3 1PY 0.99097 4 1PZ 0.99168 5 2 C 1S 1.11069 6 1PX 0.98472 7 1PY 1.07192 8 1PZ 1.00484 9 3 C 1S 1.08973 10 1PX 0.94268 11 1PY 0.95306 12 1PZ 0.96333 13 4 C 1S 1.08973 14 1PX 0.94268 15 1PY 0.95306 16 1PZ 0.96333 17 5 C 1S 1.11069 18 1PX 0.98472 19 1PY 1.07192 20 1PZ 1.00484 21 6 C 1S 1.10810 22 1PX 1.03476 23 1PY 0.99097 24 1PZ 0.99168 25 7 H 1S 0.84977 26 8 H 1S 0.84452 27 9 H 1S 0.84451 28 10 H 1S 0.84977 29 11 C 1S 1.13337 30 1PX 1.05872 31 1PY 1.13174 32 1PZ 1.08886 33 12 C 1S 1.13337 34 1PX 1.05872 35 1PY 1.13174 36 1PZ 1.08886 37 13 H 1S 0.82431 38 14 H 1S 0.83411 39 15 H 1S 0.83411 40 16 H 1S 0.82431 41 17 S 1S 1.80164 42 1PX 0.81601 43 1PY 0.75528 44 1PZ 0.80757 45 1D 0 0.10724 46 1D+1 0.20225 47 1D-1 0.05502 48 1D+2 0.06779 49 1D-2 0.04655 50 18 O 1S 1.87481 51 1PX 1.66807 52 1PY 1.63624 53 1PZ 1.46486 54 19 O 1S 1.87419 55 1PX 1.51494 56 1PY 1.64445 57 1PZ 1.63933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125510 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172163 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948799 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172165 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125508 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412691 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412685 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824310 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834109 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834110 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824311 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659365 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643984 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672919 Mulliken charges: 1 1 C -0.125510 2 C -0.172163 3 C 0.051201 4 C 0.051205 5 C -0.172165 6 C -0.125508 7 H 0.150227 8 H 0.155485 9 H 0.155485 10 H 0.150226 11 C -0.412691 12 C -0.412685 13 H 0.175690 14 H 0.165891 15 H 0.165890 16 H 0.175689 17 S 1.340635 18 O -0.643984 19 O -0.672919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024716 2 C -0.016678 3 C 0.051201 4 C 0.051205 5 C -0.016680 6 C 0.024719 11 C -0.071109 12 C -0.071105 17 S 1.340635 18 O -0.643984 19 O -0.672919 APT charges: 1 1 C -0.125510 2 C -0.172163 3 C 0.051201 4 C 0.051205 5 C -0.172165 6 C -0.125508 7 H 0.150227 8 H 0.155485 9 H 0.155485 10 H 0.150226 11 C -0.412691 12 C -0.412685 13 H 0.175690 14 H 0.165891 15 H 0.165890 16 H 0.175689 17 S 1.340635 18 O -0.643984 19 O -0.672919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024716 2 C -0.016678 3 C 0.051201 4 C 0.051205 5 C -0.016680 6 C 0.024719 11 C -0.071109 12 C -0.071105 17 S 1.340635 18 O -0.643984 19 O -0.672919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2209 Y= 0.0001 Z= -1.9544 Tot= 3.7675 N-N= 3.377173835691D+02 E-N=-6.035335196242D+02 KE=-3.434137541179D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911287 2 O -1.109527 -1.100999 3 O -1.091765 -0.871276 4 O -1.031686 -1.024907 5 O -0.997325 -1.002861 6 O -0.910146 -0.910253 7 O -0.858976 -0.859481 8 O -0.782177 -0.777058 9 O -0.736732 -0.735602 10 O -0.731255 -0.607878 11 O -0.640869 -0.624417 12 O -0.619889 -0.575848 13 O -0.601197 -0.606864 14 O -0.554973 -0.472102 15 O -0.552541 -0.402997 16 O -0.541594 -0.426772 17 O -0.537173 -0.520001 18 O -0.532719 -0.426784 19 O -0.521926 -0.533837 20 O -0.512249 -0.481293 21 O -0.481910 -0.442134 22 O -0.466791 -0.448291 23 O -0.443614 -0.438850 24 O -0.435142 -0.269251 25 O -0.431657 -0.268668 26 O -0.415224 -0.381801 27 O -0.398895 -0.404872 28 O -0.329450 -0.289558 29 O -0.329437 -0.354746 30 V -0.054837 -0.293486 31 V -0.015587 -0.176872 32 V 0.016251 -0.263532 33 V 0.027787 -0.230563 34 V 0.046767 -0.097450 35 V 0.082055 -0.238588 36 V 0.102023 -0.037367 37 V 0.130770 -0.214235 38 V 0.134066 -0.206941 39 V 0.148562 -0.229268 40 V 0.159657 -0.196010 41 V 0.169937 -0.217925 42 V 0.175801 -0.197582 43 V 0.183570 -0.207595 44 V 0.196608 -0.235331 45 V 0.197521 -0.222739 46 V 0.201906 -0.240602 47 V 0.204242 -0.244173 48 V 0.208169 -0.268408 49 V 0.213880 -0.230453 50 V 0.215104 -0.230316 51 V 0.215320 -0.232416 52 V 0.220597 -0.224890 53 V 0.289509 -0.077404 54 V 0.292912 -0.123733 55 V 0.301206 -0.085598 56 V 0.302077 -0.106769 57 V 0.337397 -0.036222 Total kinetic energy from orbitals=-3.434137541179D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.087 0.000 83.335 -27.267 0.000 56.600 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 0.000015567 0.000022285 0.000006749 2 6 -0.000019420 -0.000004938 -0.000021573 3 6 0.000033166 0.000016789 0.000026803 4 6 0.000033294 -0.000016529 0.000026559 5 6 -0.000019897 0.000004601 -0.000021602 6 6 0.000015474 -0.000022179 0.000006705 7 1 -0.000000736 0.000000359 0.000000657 8 1 -0.000000739 -0.000000051 0.000001045 9 1 -0.000000739 -0.000000146 0.000001040 10 1 -0.000000566 -0.000000282 0.000000737 11 6 -0.000038500 0.000016182 -0.000004883 12 6 -0.000039338 -0.000015116 -0.000004335 13 1 -0.000001192 0.000000087 -0.000001588 14 1 0.000002734 0.000000080 0.000001358 15 1 0.000002756 -0.000000624 0.000001140 16 1 -0.000001065 -0.000000292 -0.000001729 17 16 0.000011790 -0.000000028 -0.000005068 18 8 -0.000001315 0.000000017 -0.000004947 19 8 0.000008728 -0.000000215 -0.000007069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039338 RMS 0.000014149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034452 RMS 0.000006103 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 --- -0.04107 0.00610 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01705 Eigenvalues --- 0.01807 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03283 0.03590 Eigenvalues --- 0.03695 0.04572 0.06617 0.07903 0.10307 Eigenvalues --- 0.10516 0.10922 0.11042 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15917 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35675 0.38930 0.42778 Eigenvalues --- 0.49746 0.52276 0.55778 0.59527 0.63735 Eigenvalues --- 0.70390 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D21 D30 1 -0.52916 -0.52916 -0.29140 0.29140 -0.24289 D18 R20 R19 A29 R9 1 0.24289 -0.11450 -0.11450 0.10811 0.09890 RFO step: Lambda0=1.231451760D-08 Lambda=-3.44486380D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023967 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56038 0.00002 0.00000 0.00003 0.00003 2.56041 R2 2.73632 -0.00001 0.00000 -0.00003 -0.00003 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75393 -0.00001 0.00000 -0.00002 -0.00002 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75868 0.00000 0.00000 0.00002 0.00002 2.75870 R7 2.59701 0.00003 0.00000 0.00002 0.00002 2.59703 R8 2.75393 -0.00001 0.00000 -0.00002 -0.00002 2.75391 R9 2.59701 0.00003 0.00000 0.00002 0.00002 2.59703 R10 2.56038 0.00002 0.00000 0.00003 0.00003 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 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47455 -0.00001 0.00000 0.00029 0.00029 4.47484 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47459 -0.00001 0.00000 0.00024 0.00024 4.47484 R19 4.68541 0.00000 0.00000 -0.00015 -0.00015 4.68526 R20 4.68542 0.00000 0.00000 -0.00016 -0.00016 4.68526 R21 2.69089 -0.00001 0.00000 -0.00004 -0.00004 2.69085 R22 2.69423 -0.00001 0.00000 -0.00002 -0.00002 2.69421 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A3 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A9 2.09108 0.00000 0.00000 0.00007 0.00007 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09108 0.00000 0.00000 0.00007 0.00007 2.09115 A12 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A15 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A18 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A19 2.16685 0.00000 0.00000 0.00004 0.00004 2.16689 A20 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A21 1.59444 0.00000 0.00000 -0.00004 -0.00004 1.59440 A22 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A23 1.97776 0.00000 0.00000 0.00012 0.00012 1.97789 A24 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A25 2.16686 0.00000 0.00000 0.00004 0.00004 2.16689 A26 1.59443 0.00000 0.00000 -0.00003 -0.00003 1.59440 A27 1.95088 0.00000 0.00000 0.00003 0.00003 1.95092 A28 1.97777 0.00000 0.00000 0.00012 0.00012 1.97789 A29 1.27899 0.00001 0.00000 0.00001 0.00001 1.27900 A30 1.18656 0.00001 0.00000 0.00006 0.00006 1.18662 A31 1.98222 0.00000 0.00000 0.00020 0.00020 1.98242 A32 1.86975 -0.00001 0.00000 -0.00034 -0.00034 1.86940 A33 1.18656 0.00001 0.00000 0.00006 0.00006 1.18662 A34 1.98222 0.00000 0.00000 0.00020 0.00020 1.98242 A35 1.86977 -0.00001 0.00000 -0.00036 -0.00036 1.86940 A36 0.91233 0.00000 0.00000 0.00010 0.00010 0.91243 A37 2.43106 0.00000 0.00000 0.00019 0.00019 2.43125 A38 1.47408 -0.00001 0.00000 -0.00042 -0.00042 1.47366 A39 2.43106 0.00000 0.00000 0.00019 0.00019 2.43125 A40 1.47410 -0.00001 0.00000 -0.00044 -0.00044 1.47366 A41 2.24400 0.00000 0.00000 0.00019 0.00019 2.24419 D1 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D2 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13348 D3 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D4 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13670 0.00000 0.00000 0.00000 0.00000 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 -0.02535 0.00000 0.00000 0.00001 0.00001 -0.02534 D10 -2.98456 0.00000 0.00000 -0.00027 -0.00027 -2.98483 D11 3.13342 0.00000 0.00000 -0.00002 -0.00002 3.13341 D12 0.17421 0.00000 0.00000 -0.00030 -0.00030 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96218 0.00000 0.00000 -0.00027 -0.00027 -2.96244 D15 2.96218 0.00000 0.00000 0.00026 0.00026 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09445 0.00000 0.00000 0.00018 0.00018 0.09463 D18 -2.68412 0.00001 0.00000 0.00004 0.00004 -2.68408 D19 2.16268 0.00001 0.00000 0.00029 0.00029 2.16298 D20 -2.86148 0.00000 0.00000 -0.00009 -0.00009 -2.86157 D21 0.64314 0.00000 0.00000 -0.00024 -0.00024 0.64290 D22 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D23 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D24 -3.13343 0.00000 0.00000 0.00002 0.00002 -3.13341 D25 2.98456 0.00000 0.00000 0.00027 0.00027 2.98483 D26 -0.17422 0.00000 0.00000 0.00030 0.00030 -0.17392 D27 -0.64316 0.00000 0.00000 0.00026 0.00026 -0.64290 D28 2.86148 0.00000 0.00000 0.00009 0.00009 2.86157 D29 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D30 2.68410 -0.00001 0.00000 -0.00002 -0.00002 2.68408 D31 -0.09444 0.00000 0.00000 -0.00019 -0.00019 -0.09463 D32 -2.16268 -0.00001 0.00000 -0.00030 -0.00030 -2.16298 D33 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D34 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D35 3.13351 0.00000 0.00000 -0.00002 -0.00002 3.13348 D36 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D37 -0.87980 0.00000 0.00000 0.00007 0.00007 -0.87973 D38 -1.34686 0.00000 0.00000 0.00006 0.00006 -1.34680 D39 1.02150 0.00000 0.00000 0.00026 0.00026 1.02176 D40 -2.68189 0.00000 0.00000 0.00037 0.00037 -2.68151 D41 -3.06242 0.00000 0.00000 0.00008 0.00008 -3.06233 D42 2.75371 0.00000 0.00000 0.00007 0.00007 2.75379 D43 -1.16112 0.00000 0.00000 0.00028 0.00028 -1.16084 D44 1.41868 0.00000 0.00000 0.00039 0.00039 1.41907 D45 0.87980 0.00000 0.00000 -0.00007 -0.00007 0.87973 D46 1.34686 0.00000 0.00000 -0.00006 -0.00006 1.34680 D47 -1.02150 0.00000 0.00000 -0.00025 -0.00025 -1.02176 D48 2.68186 0.00000 0.00000 -0.00035 -0.00035 2.68151 D49 3.06241 0.00000 0.00000 -0.00008 -0.00008 3.06233 D50 -2.75371 0.00000 0.00000 -0.00007 -0.00007 -2.75379 D51 1.16111 0.00000 0.00000 -0.00027 -0.00027 1.16084 D52 -1.41871 0.00000 0.00000 -0.00036 -0.00036 -1.41907 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.106706D-08 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(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,12) 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(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,14) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3678 -DE/DX = 0.0 ! ! R16 R(12,15) 1.084 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(12,17) 2.3679 -DE/DX = 0.0 ! ! R19 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.424 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5943 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6241 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.781 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.412 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4383 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3833 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8099 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9777 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8098 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3833 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4119 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1422 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4383 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5943 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.781 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.624 -DE/DX = 0.0 ! ! A19 A(4,11,13) 124.1515 -DE/DX = 0.0 ! ! A20 A(4,11,14) 121.1943 -DE/DX = 0.0 ! ! A21 A(4,11,17) 91.3547 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.7771 -DE/DX = 0.0 ! ! A23 A(14,11,17) 113.3175 -DE/DX = 0.0 ! ! A24 A(3,12,15) 121.1944 -DE/DX = 0.0 ! ! A25 A(3,12,16) 124.1517 -DE/DX = 0.0 ! ! A26 A(3,12,17) 91.3541 -DE/DX = 0.0 ! ! A27 A(15,12,16) 111.7774 -DE/DX = 0.0 ! ! A28 A(15,12,17) 113.3178 -DE/DX = 0.0 ! ! A29 A(11,17,12) 73.2806 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9848 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.5728 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.1286 -DE/DX = 0.0 ! ! A33 A(12,17,13) 67.9847 -DE/DX = 0.0 ! ! A34 A(12,17,18) 113.5726 -DE/DX = 0.0 ! ! A35 A(12,17,19) 107.1296 -DE/DX = 0.0 ! ! A36 A(13,17,16) 52.2727 -DE/DX = 0.0 ! ! A37 A(13,17,18) 139.2897 -DE/DX = 0.0 ! ! A38 A(13,17,19) 84.4587 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.2893 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4595 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5718 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4903 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5367 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8011 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1719 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7196 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7195 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4527 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -171.0029 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.532 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 9.9818 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7202 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 169.7206 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0002 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) 5.4114 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -153.7887 -DE/DX = 0.0 ! ! D19 D(2,3,12,17) 123.9127 -DE/DX = 0.0 ! ! D20 D(4,3,12,15) -163.9505 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) 36.8493 -DE/DX = 0.0 ! ! D22 D(4,3,12,17) -45.4493 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4524 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5322 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0026 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.982 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -36.8505 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 163.951 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 45.4497 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 153.7875 -DE/DX = 0.0 ! ! D31 D(5,4,11,14) -5.411 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -123.9123 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4903 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8011 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5367 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.172 -DE/DX = 0.0 ! ! D37 D(4,11,17,12) -50.4088 -DE/DX = 0.0 ! ! D38 D(4,11,17,16) -77.1692 -DE/DX = 0.0 ! ! D39 D(4,11,17,18) 58.5274 -DE/DX = 0.0 ! ! D40 D(4,11,17,19) -153.6609 -DE/DX = 0.0 ! ! D41 D(14,11,17,12) -175.4635 -DE/DX = 0.0 ! ! D42 D(14,11,17,16) 157.7762 -DE/DX = 0.0 ! ! D43 D(14,11,17,18) -66.5273 -DE/DX = 0.0 ! ! D44 D(14,11,17,19) 81.2845 -DE/DX = 0.0 ! ! D45 D(3,12,17,11) 50.4088 -DE/DX = 0.0 ! ! D46 D(3,12,17,13) 77.1693 -DE/DX = 0.0 ! ! D47 D(3,12,17,18) -58.5277 -DE/DX = 0.0 ! ! D48 D(3,12,17,19) 153.6595 -DE/DX = 0.0 ! ! D49 D(15,12,17,11) 175.4633 -DE/DX = 0.0 ! ! D50 D(15,12,17,13) -157.7762 -DE/DX = 0.0 ! ! D51 D(15,12,17,18) 66.5268 -DE/DX = 0.0 ! ! D52 D(15,12,17,19) -81.286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852628 -0.723985 0.446559 2 6 0 1.801535 -1.413578 -0.058823 3 6 0 0.656024 -0.729924 -0.645500 4 6 0 0.656014 0.729909 -0.645508 5 6 0 1.801517 1.413587 -0.058843 6 6 0 2.852619 0.724014 0.446548 7 1 0 3.719322 -1.231802 0.868519 8 1 0 1.783801 -2.503325 -0.059002 9 1 0 1.783769 2.503334 -0.059038 10 1 0 3.719307 1.231848 0.868499 11 6 0 -0.485294 1.413084 -0.990951 12 6 0 -0.485271 -1.413121 -0.990938 13 1 0 -1.177572 1.092180 -1.763565 14 1 0 -0.601829 2.465417 -0.758387 15 1 0 -0.601794 -2.465450 -0.758356 16 1 0 -1.177562 -1.092230 -1.763545 17 16 0 -1.810611 -0.000002 0.370421 18 8 0 -1.421115 0.000008 1.740072 19 8 0 -3.125923 0.000010 -0.179713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354897 0.000000 3 C 2.453100 1.457315 0.000000 4 C 2.851584 2.500191 1.459833 0.000000 5 C 2.435052 2.827165 2.500192 1.457316 0.000000 6 C 1.447999 2.435052 2.851584 2.453099 1.354897 7 H 1.089535 2.137969 3.453683 3.940107 3.396477 8 H 2.136360 1.089891 2.181928 3.474147 3.916952 9 H 3.437103 3.916952 3.474148 2.181929 1.089892 10 H 2.180470 3.396477 3.940107 3.453683 2.137969 11 C 4.216067 3.753461 2.452433 1.374279 2.469480 12 C 3.699037 2.469478 1.374278 2.452434 3.753462 13 H 4.942228 4.249711 2.816417 2.177919 3.447369 14 H 4.853602 4.616508 3.435861 2.146369 2.715102 15 H 4.051858 2.715101 2.146367 3.435860 4.616508 16 H 4.611138 3.447370 2.177918 2.816416 4.249711 17 S 4.719719 3.902569 2.765713 2.765704 3.902559 18 O 4.523519 3.952179 3.246269 3.246261 3.952171 19 O 6.054705 5.127640 3.879805 3.879789 5.127619 6 7 8 9 10 6 C 0.000000 7 H 2.180470 0.000000 8 H 3.437102 2.494656 0.000000 9 H 2.136361 4.307896 5.006659 0.000000 10 H 1.089535 2.463650 4.307895 2.494656 0.000000 11 C 3.699038 5.303946 4.621210 2.684354 4.600986 12 C 4.216067 4.600985 2.684350 4.621212 5.303946 13 H 4.611137 6.025639 4.960133 3.696797 5.561177 14 H 4.051859 5.915116 5.555967 2.486283 4.779191 15 H 4.853601 4.779190 2.486281 5.555967 5.915115 16 H 4.942227 5.561179 3.696800 4.960132 6.025639 17 S 4.719715 5.687319 4.401230 4.401215 5.687313 18 O 4.523515 5.357336 4.446890 4.446877 5.357332 19 O 6.054696 7.033742 5.512408 5.512374 7.033729 11 12 13 14 15 11 C 0.000000 12 C 2.826205 0.000000 13 H 1.085892 2.711598 0.000000 14 H 1.084007 3.887251 1.796564 0.000000 15 H 3.887248 1.084006 3.741483 4.930867 0.000000 16 H 2.711593 1.085891 2.184410 3.741479 1.796565 17 S 2.367828 2.367853 2.479414 2.968780 2.968806 18 O 3.214192 3.214211 3.677992 3.604410 3.604430 19 O 3.102871 3.102913 2.738155 3.575492 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479420 0.000000 18 O 3.677993 1.423956 0.000000 19 O 2.738179 1.425725 2.567478 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 -2.852628 0.723985 0.446559 2 6 0 -1.801535 1.413578 -0.058823 3 6 0 -0.656024 0.729924 -0.645500 4 6 0 -0.656014 -0.729909 -0.645508 5 6 0 -1.801517 -1.413587 -0.058843 6 6 0 -2.852619 -0.724014 0.446548 7 1 0 -3.719322 1.231802 0.868519 8 1 0 -1.783801 2.503325 -0.059002 9 1 0 -1.783769 -2.503334 -0.059038 10 1 0 -3.719307 -1.231848 0.868499 11 6 0 0.485294 -1.413084 -0.990951 12 6 0 0.485271 1.413121 -0.990938 13 1 0 1.177572 -1.092180 -1.763565 14 1 0 0.601829 -2.465417 -0.758387 15 1 0 0.601794 2.465450 -0.758356 16 1 0 1.177562 1.092230 -1.763545 17 16 0 1.810611 0.000002 0.370421 18 8 0 1.421115 -0.000008 1.740072 19 8 0 3.125923 -0.000010 -0.179713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053315 0.7011922 0.6547084 1|1| IMPERIAL COLLEGE-CHWS-121|FTS|RPM6|ZDO|C8H8O2S1|FT614|31-Oct-2016 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint pop=full||Tit le Card Required||0,1|C,2.852628,-0.723985,0.446559|C,1.801535,-1.4135 78,-0.058823|C,0.656024,-0.729924,-0.6455|C,0.656014,0.729909,-0.64550 8|C,1.801517,1.413587,-0.058843|C,2.852619,0.724014,0.446548|H,3.71932 2,-1.231802,0.868519|H,1.783801,-2.503325,-0.059002|H,1.783769,2.50333 4,-0.059038|H,3.719307,1.231848,0.868499|C,-0.485294,1.413084,-0.99095 1|C,-0.485271,-1.413121,-0.990938|H,-1.177572,1.09218,-1.763565|H,-0.6 01829,2.465417,-0.758387|H,-0.601794,-2.46545,-0.758356|H,-1.177562,-1 .09223,-1.763545|S,-1.810611,-0.000002,0.370421|O,-1.421115,0.000008,1 .740072|O,-3.125923,0.00001,-0.179713||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0040017|RMSD=5.816e-009|RMSF=1.415e-005|Dipole=1.2672153,-0.0 000227,-0.7689283|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 22:59:01 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.3\chele_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.852628,-0.723985,0.446559 C,0,1.801535,-1.413578,-0.058823 C,0,0.656024,-0.729924,-0.6455 C,0,0.656014,0.729909,-0.645508 C,0,1.801517,1.413587,-0.058843 C,0,2.852619,0.724014,0.446548 H,0,3.719322,-1.231802,0.868519 H,0,1.783801,-2.503325,-0.059002 H,0,1.783769,2.503334,-0.059038 H,0,3.719307,1.231848,0.868499 C,0,-0.485294,1.413084,-0.990951 C,0,-0.485271,-1.413121,-0.990938 H,0,-1.177572,1.09218,-1.763565 H,0,-0.601829,2.465417,-0.758387 H,0,-0.601794,-2.46545,-0.758356 H,0,-1.177562,-1.09223,-1.763545 S,0,-1.810611,-0.000002,0.370421 O,0,-1.421115,0.000008,1.740072 O,0,-3.125923,0.00001,-0.179713 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(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,12) 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(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3678 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.084 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(12,17) 2.3679 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.424 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5943 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6241 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.781 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.412 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4383 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1422 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9776 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3833 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.8099 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9777 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8098 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3833 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4119 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1422 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4383 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5943 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.781 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.624 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 124.1515 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 121.1943 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 91.3547 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 111.7771 calculate D2E/DX2 analytically ! ! A23 A(14,11,17) 113.3175 calculate D2E/DX2 analytically ! ! A24 A(3,12,15) 121.1944 calculate D2E/DX2 analytically ! ! A25 A(3,12,16) 124.1517 calculate D2E/DX2 analytically ! ! A26 A(3,12,17) 91.3541 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 111.7774 calculate D2E/DX2 analytically ! ! A28 A(15,12,17) 113.3178 calculate D2E/DX2 analytically ! ! A29 A(11,17,12) 73.2806 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.9848 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.5728 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 107.1286 calculate D2E/DX2 analytically ! ! A33 A(12,17,13) 67.9847 calculate D2E/DX2 analytically ! ! A34 A(12,17,18) 113.5726 calculate D2E/DX2 analytically ! ! A35 A(12,17,19) 107.1296 calculate D2E/DX2 analytically ! ! A36 A(13,17,16) 52.2727 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 139.2897 calculate D2E/DX2 analytically ! ! A38 A(13,17,19) 84.4587 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.2893 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 84.4595 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5718 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4903 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5367 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8011 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1719 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7196 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7195 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4527 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -171.0029 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.532 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 9.9818 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7202 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 169.7206 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0002 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) 5.4114 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -153.7887 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,17) 123.9127 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,15) -163.9505 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) 36.8493 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,17) -45.4493 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4524 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5322 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0026 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -9.982 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -36.8505 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 163.951 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 45.4497 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 153.7875 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,14) -5.411 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -123.9123 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4903 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.8011 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5367 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.172 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,12) -50.4088 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,16) -77.1692 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,18) 58.5274 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,19) -153.6609 calculate D2E/DX2 analytically ! ! D41 D(14,11,17,12) -175.4635 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,16) 157.7762 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,18) -66.5273 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,19) 81.2845 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,11) 50.4088 calculate D2E/DX2 analytically ! ! D46 D(3,12,17,13) 77.1693 calculate D2E/DX2 analytically ! ! D47 D(3,12,17,18) -58.5277 calculate D2E/DX2 analytically ! ! D48 D(3,12,17,19) 153.6595 calculate D2E/DX2 analytically ! ! D49 D(15,12,17,11) 175.4633 calculate D2E/DX2 analytically ! ! D50 D(15,12,17,13) -157.7762 calculate D2E/DX2 analytically ! ! D51 D(15,12,17,18) 66.5268 calculate D2E/DX2 analytically ! ! D52 D(15,12,17,19) -81.286 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 2.852628 -0.723985 0.446559 2 6 0 1.801535 -1.413578 -0.058823 3 6 0 0.656024 -0.729924 -0.645500 4 6 0 0.656014 0.729909 -0.645508 5 6 0 1.801517 1.413587 -0.058843 6 6 0 2.852619 0.724014 0.446548 7 1 0 3.719322 -1.231802 0.868519 8 1 0 1.783801 -2.503325 -0.059002 9 1 0 1.783769 2.503334 -0.059038 10 1 0 3.719307 1.231848 0.868499 11 6 0 -0.485294 1.413084 -0.990951 12 6 0 -0.485271 -1.413121 -0.990938 13 1 0 -1.177572 1.092180 -1.763565 14 1 0 -0.601829 2.465417 -0.758387 15 1 0 -0.601794 -2.465450 -0.758356 16 1 0 -1.177562 -1.092230 -1.763545 17 16 0 -1.810611 -0.000002 0.370421 18 8 0 -1.421115 0.000008 1.740072 19 8 0 -3.125923 0.000010 -0.179713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354897 0.000000 3 C 2.453100 1.457315 0.000000 4 C 2.851584 2.500191 1.459833 0.000000 5 C 2.435052 2.827165 2.500192 1.457316 0.000000 6 C 1.447999 2.435052 2.851584 2.453099 1.354897 7 H 1.089535 2.137969 3.453683 3.940107 3.396477 8 H 2.136360 1.089891 2.181928 3.474147 3.916952 9 H 3.437103 3.916952 3.474148 2.181929 1.089892 10 H 2.180470 3.396477 3.940107 3.453683 2.137969 11 C 4.216067 3.753461 2.452433 1.374279 2.469480 12 C 3.699037 2.469478 1.374278 2.452434 3.753462 13 H 4.942228 4.249711 2.816417 2.177919 3.447369 14 H 4.853602 4.616508 3.435861 2.146369 2.715102 15 H 4.051858 2.715101 2.146367 3.435860 4.616508 16 H 4.611138 3.447370 2.177918 2.816416 4.249711 17 S 4.719719 3.902569 2.765713 2.765704 3.902559 18 O 4.523519 3.952179 3.246269 3.246261 3.952171 19 O 6.054705 5.127640 3.879805 3.879789 5.127619 6 7 8 9 10 6 C 0.000000 7 H 2.180470 0.000000 8 H 3.437102 2.494656 0.000000 9 H 2.136361 4.307896 5.006659 0.000000 10 H 1.089535 2.463650 4.307895 2.494656 0.000000 11 C 3.699038 5.303946 4.621210 2.684354 4.600986 12 C 4.216067 4.600985 2.684350 4.621212 5.303946 13 H 4.611137 6.025639 4.960133 3.696797 5.561177 14 H 4.051859 5.915116 5.555967 2.486283 4.779191 15 H 4.853601 4.779190 2.486281 5.555967 5.915115 16 H 4.942227 5.561179 3.696800 4.960132 6.025639 17 S 4.719715 5.687319 4.401230 4.401215 5.687313 18 O 4.523515 5.357336 4.446890 4.446877 5.357332 19 O 6.054696 7.033742 5.512408 5.512374 7.033729 11 12 13 14 15 11 C 0.000000 12 C 2.826205 0.000000 13 H 1.085892 2.711598 0.000000 14 H 1.084007 3.887251 1.796564 0.000000 15 H 3.887248 1.084006 3.741483 4.930867 0.000000 16 H 2.711593 1.085891 2.184410 3.741479 1.796565 17 S 2.367828 2.367853 2.479414 2.968780 2.968806 18 O 3.214192 3.214211 3.677992 3.604410 3.604430 19 O 3.102871 3.102913 2.738155 3.575492 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479420 0.000000 18 O 3.677993 1.423956 0.000000 19 O 2.738179 1.425725 2.567478 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 -2.852628 0.723985 0.446559 2 6 0 -1.801535 1.413578 -0.058823 3 6 0 -0.656024 0.729924 -0.645500 4 6 0 -0.656014 -0.729909 -0.645508 5 6 0 -1.801517 -1.413587 -0.058843 6 6 0 -2.852619 -0.724014 0.446548 7 1 0 -3.719322 1.231802 0.868519 8 1 0 -1.783801 2.503325 -0.059002 9 1 0 -1.783769 -2.503334 -0.059038 10 1 0 -3.719307 -1.231848 0.868499 11 6 0 0.485294 -1.413084 -0.990951 12 6 0 0.485271 1.413121 -0.990938 13 1 0 1.177572 -1.092180 -1.763565 14 1 0 0.601829 -2.465417 -0.758387 15 1 0 0.601794 2.465450 -0.758356 16 1 0 1.177562 1.092230 -1.763545 17 16 0 1.810611 0.000002 0.370421 18 8 0 1.421115 -0.000008 1.740072 19 8 0 3.125923 -0.000010 -0.179713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053315 0.7011922 0.6547084 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.390685814954 1.368133346312 0.843874276598 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 -3.404407911531 2.671275269786 -0.111159295892 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 -1.239705832611 1.379356451380 -1.219818154355 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 -1.239686921018 -1.379328118369 -1.219833272164 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 -3.404373868705 -2.671292312693 -0.111197090415 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 -5.390668793203 -1.368188204380 0.843853489610 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 -7.028500120954 2.327768393427 1.641263115630 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 -3.370895518988 4.730598654094 -0.111497556870 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 -3.370834998600 -4.730615696653 -0.111565587011 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.028471750876 -2.327855393856 1.641225321108 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 C11 Shell 11 SP 6 bf 29 - 32 0.917072638960 -2.670341757998 -1.872625936687 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 C12 Shell 12 SP 6 bf 33 - 36 0.917029147514 2.670411687394 -1.872601370247 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 H13 Shell 13 S 6 bf 37 - 37 2.225288463632 -2.063921076255 -3.332654803120 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.137291884187 -4.658962927452 -1.433143668318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.137225695365 4.659025300231 -1.433085086808 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 2.225269544925 2.064015585682 -3.332617008597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.421558794345 0.000003797228 0.699994308292 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 2.685518024491 -0.000015103858 3.288259595925 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.907138253643 -0.000018866573 -0.339608288097 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7173835691 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\ft614\Desktop\Year3 computational lab\exercise1.3\chele_jmol.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) = 0.400174882122E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.94D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.85D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.07D-08 Max=3.47D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10953 -1.09176 -1.03169 -0.99732 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55497 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32945 -0.32944 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02779 0.04677 Alpha virt. eigenvalues -- 0.08205 0.10202 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28951 0.29291 Alpha virt. eigenvalues -- 0.30121 0.30208 0.33740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10953 -1.09176 -1.03169 -0.99732 1 1 C 1S 0.00848 0.29610 -0.04800 0.38779 0.17281 2 1PX 0.00570 0.09895 -0.01421 0.03799 0.07632 3 1PY -0.00162 -0.04476 0.00726 -0.06443 0.11991 4 1PZ -0.00227 -0.04784 0.00741 -0.01983 -0.03668 5 2 C 1S 0.01808 0.32668 -0.04917 0.17471 0.38235 6 1PX 0.00966 0.01728 0.00025 -0.15217 0.03732 7 1PY -0.00713 -0.11648 0.01670 -0.06357 -0.00332 8 1PZ -0.00276 -0.00815 0.00171 0.06944 -0.01755 9 3 C 1S 0.06070 0.41304 -0.05970 -0.25018 0.30072 10 1PX 0.02544 -0.02940 0.00352 -0.18559 -0.00026 11 1PY -0.01004 -0.06036 0.00583 0.02707 0.20438 12 1PZ 0.00350 0.03336 0.00414 0.06585 0.01900 13 4 C 1S 0.06070 0.41304 -0.05970 -0.25018 -0.30072 14 1PX 0.02544 -0.02940 0.00352 -0.18558 0.00025 15 1PY 0.01004 0.06036 -0.00583 -0.02708 0.20438 16 1PZ 0.00350 0.03336 0.00414 0.06584 -0.01900 17 5 C 1S 0.01808 0.32668 -0.04917 0.17471 -0.38235 18 1PX 0.00966 0.01728 0.00025 -0.15217 -0.03732 19 1PY 0.00713 0.11648 -0.01670 0.06356 -0.00332 20 1PZ -0.00276 -0.00815 0.00170 0.06944 0.01755 21 6 C 1S 0.00848 0.29610 -0.04800 0.38779 -0.17281 22 1PX 0.00570 0.09895 -0.01421 0.03799 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0.83411 40 16 H 1S 0.82431 41 17 S 1S 1.80164 42 1PX 0.81601 43 1PY 0.75528 44 1PZ 0.80757 45 1D 0 0.10724 46 1D+1 0.20225 47 1D-1 0.05502 48 1D+2 0.06779 49 1D-2 0.04655 50 18 O 1S 1.87481 51 1PX 1.66807 52 1PY 1.63624 53 1PZ 1.46486 54 19 O 1S 1.87419 55 1PX 1.51494 56 1PY 1.64445 57 1PZ 1.63933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125510 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172163 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948799 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172165 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125508 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 H 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 C 0.000000 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0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412691 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412685 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824310 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834109 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834110 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824311 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659365 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643984 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672919 Mulliken charges: 1 1 C -0.125510 2 C -0.172163 3 C 0.051201 4 C 0.051205 5 C -0.172165 6 C -0.125508 7 H 0.150227 8 H 0.155485 9 H 0.155485 10 H 0.150226 11 C -0.412691 12 C -0.412685 13 H 0.175690 14 H 0.165891 15 H 0.165890 16 H 0.175689 17 S 1.340635 18 O -0.643984 19 O -0.672919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024716 2 C -0.016678 3 C 0.051201 4 C 0.051205 5 C -0.016680 6 C 0.024719 11 C -0.071109 12 C -0.071105 17 S 1.340635 18 O -0.643984 19 O -0.672919 APT charges: 1 1 C -0.161569 2 C -0.166448 3 C -0.082052 4 C -0.082046 5 C -0.166453 6 C -0.161563 7 H 0.190461 8 H 0.179002 9 H 0.179002 10 H 0.190461 11 C -0.264511 12 C -0.264497 13 H 0.123227 14 H 0.220257 15 H 0.220256 16 H 0.123225 17 S 1.671693 18 O -0.792358 19 O -0.956081 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028892 2 C 0.012554 3 C -0.082052 4 C -0.082046 5 C 0.012549 6 C 0.028898 11 C 0.078973 12 C 0.078983 17 S 1.671693 18 O -0.792358 19 O -0.956081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2209 Y= 0.0001 Z= -1.9544 Tot= 3.7675 N-N= 3.377173835691D+02 E-N=-6.035335196185D+02 KE=-3.434137541020D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911287 2 O -1.109527 -1.100999 3 O -1.091765 -0.871276 4 O -1.031686 -1.024907 5 O -0.997325 -1.002861 6 O -0.910146 -0.910253 7 O -0.858976 -0.859481 8 O -0.782177 -0.777058 9 O -0.736732 -0.735602 10 O -0.731255 -0.607878 11 O -0.640869 -0.624417 12 O -0.619889 -0.575848 13 O -0.601197 -0.606864 14 O -0.554973 -0.472102 15 O -0.552541 -0.402997 16 O -0.541594 -0.426772 17 O -0.537173 -0.520001 18 O -0.532719 -0.426784 19 O -0.521926 -0.533837 20 O -0.512249 -0.481293 21 O -0.481910 -0.442134 22 O -0.466791 -0.448291 23 O -0.443614 -0.438850 24 O -0.435142 -0.269251 25 O -0.431657 -0.268668 26 O -0.415224 -0.381801 27 O -0.398895 -0.404872 28 O -0.329450 -0.289557 29 O -0.329437 -0.354746 30 V -0.054837 -0.293486 31 V -0.015587 -0.176872 32 V 0.016251 -0.263532 33 V 0.027787 -0.230563 34 V 0.046767 -0.097450 35 V 0.082055 -0.238588 36 V 0.102023 -0.037367 37 V 0.130770 -0.214235 38 V 0.134066 -0.206941 39 V 0.148562 -0.229268 40 V 0.159657 -0.196010 41 V 0.169937 -0.217925 42 V 0.175801 -0.197582 43 V 0.183570 -0.207595 44 V 0.196608 -0.235331 45 V 0.197521 -0.222739 46 V 0.201906 -0.240602 47 V 0.204242 -0.244173 48 V 0.208169 -0.268408 49 V 0.213880 -0.230453 50 V 0.215104 -0.230316 51 V 0.215320 -0.232416 52 V 0.220597 -0.224890 53 V 0.289509 -0.077404 54 V 0.292912 -0.123733 55 V 0.301206 -0.085598 56 V 0.302077 -0.106769 57 V 0.337397 -0.036222 Total kinetic energy from orbitals=-3.434137541020D+01 Exact polarizability: 160.798 -0.001 107.358 -19.742 0.000 61.763 Approx polarizability: 131.087 0.000 83.335 -27.267 0.000 56.600 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 --- -487.0020 -1.5893 -0.9705 -0.0181 0.2376 0.7682 Low frequencies --- 1.2765 73.6463 77.8228 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1886134 77.5823459 29.4772611 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 -- -487.0020 73.6463 77.8228 Red. masses -- 5.9734 7.6297 6.2070 Frc consts -- 0.8347 0.0244 0.0221 IR Inten -- 10.2588 3.4676 1.5878 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 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 8 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 9 1 0.02 0.02 -0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 11 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 12 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 13 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 14 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 15 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 16 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9722 149.9634 165.3980 Red. masses -- 6.5275 10.1480 4.0945 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4934 5.0000 16.4279 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 -0.16 -0.14 -0.13 0.25 0.00 0.25 0.10 -0.02 0.25 8 1 -0.28 0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 9 1 0.28 0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 0.16 -0.14 0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 6 0.09 0.18 -0.04 0.08 0.00 -0.04 0.12 0.05 0.25 12 6 -0.09 0.18 0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 13 1 0.01 0.22 -0.10 0.17 0.00 0.03 0.11 -0.07 0.19 14 1 0.17 0.18 -0.07 0.06 0.00 -0.03 0.14 0.08 0.40 15 1 -0.17 0.18 0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 16 1 -0.01 0.22 0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 17 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 18 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6571 241.5424 287.7097 Red. masses -- 5.2870 13.2407 3.8474 Frc consts -- 0.1614 0.4551 0.1876 IR Inten -- 5.2377 83.9395 24.9274 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 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 8 1 0.24 0.00 0.38 -0.09 0.04 0.10 -0.12 -0.01 -0.26 9 1 0.24 0.00 0.38 0.09 0.04 -0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 11 6 0.04 -0.05 -0.03 0.15 0.15 0.19 0.01 -0.13 0.18 12 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 13 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 14 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 15 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 16 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.2657 410.1877 442.5154 Red. masses -- 3.6329 2.5422 2.6362 Frc consts -- 0.2871 0.2520 0.3041 IR Inten -- 43.4885 0.5054 0.9927 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 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 8 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 9 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 0.20 0.01 0.14 10 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 11 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 12 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 13 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 14 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 15 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 16 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 17 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2988 486.3525 558.3605 Red. masses -- 2.9838 4.8329 6.7789 Frc consts -- 0.3549 0.6735 1.2452 IR Inten -- 47.1291 0.3620 1.1517 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 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 8 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 11 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 12 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 13 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 14 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 15 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 16 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2479 729.4697 741.3433 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0288 3.3343 0.0048 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 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 8 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 11 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 12 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 13 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 0.28 0.17 0.34 14 1 -0.02 0.06 0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 15 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 16 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 -0.28 0.17 -0.34 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0152 820.6266 859.5370 Red. masses -- 1.2593 5.6165 2.7373 Frc consts -- 0.4904 2.2285 1.1915 IR Inten -- 73.9874 2.3838 6.3396 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 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 8 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 9 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 11 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 12 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 13 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 14 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 15 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 16 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 22 23 24 A A A Frequencies -- 894.3106 944.5205 955.8813 Red. masses -- 1.4649 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1319 5.6557 7.1870 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 0.16 0.03 0.31 -0.04 0.04 -0.22 -0.03 0.14 -0.20 8 1 0.27 -0.03 0.48 0.13 -0.06 0.15 0.05 -0.08 -0.11 9 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 10 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 11 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 12 6 -0.01 0.03 0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 13 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 14 1 -0.11 0.02 0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 15 1 0.11 0.02 -0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 16 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6551 976.2029 985.6485 Red. masses -- 1.6688 2.9010 1.6946 Frc consts -- 0.8999 1.6288 0.9700 IR Inten -- 21.3748 194.8887 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 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 0.26 0.03 0.51 8 1 0.17 0.03 0.43 0.19 -0.01 0.30 -0.15 -0.01 -0.33 9 1 0.17 -0.03 0.43 0.19 0.01 0.30 0.15 -0.01 0.33 10 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 -0.26 0.03 -0.51 11 6 0.04 0.00 -0.02 -0.03 0.05 -0.05 0.01 0.01 -0.01 12 6 0.04 0.00 -0.02 -0.03 -0.05 -0.05 -0.01 0.01 0.01 13 1 -0.04 -0.21 -0.16 0.25 -0.06 0.17 0.02 -0.07 -0.03 14 1 -0.18 -0.05 -0.07 0.02 0.15 0.39 -0.06 0.00 0.02 15 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 0.06 0.00 -0.02 16 1 -0.04 0.21 -0.16 0.25 0.06 0.17 -0.02 -0.07 0.03 17 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1189 1049.1097 1103.4855 Red. masses -- 1.7325 1.1966 1.8019 Frc consts -- 1.0727 0.7759 1.2928 IR Inten -- 38.4093 2.1877 3.3124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 0.03 2 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 3 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 4 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 5 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.03 7 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 8 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 11 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 12 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 13 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 14 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 15 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 0.04 0.01 -0.03 16 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 17 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0102 1193.3567 1223.1360 Red. masses -- 1.3488 1.0583 17.7539 Frc consts -- 1.0786 0.8880 15.6492 IR Inten -- 11.2414 1.5617 220.8196 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 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 8 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 9 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 11 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 12 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 13 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 14 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 15 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 16 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8037 1304.6940 1314.1055 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2538 1.1490 1.1974 IR Inten -- 0.0139 13.4169 56.0699 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 -0.05 -0.07 0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 8 1 -0.61 0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 9 1 0.61 0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 10 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 11 6 0.00 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 12 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 13 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 14 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 15 1 0.07 0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 16 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7570 1381.9270 1449.2814 Red. masses -- 2.0050 1.9507 6.6469 Frc consts -- 2.1682 2.1949 8.2258 IR Inten -- 0.1096 1.9059 28.9078 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 -0.20 -0.45 0.10 -0.13 -0.14 0.06 -0.22 -0.31 0.11 8 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 0.02 -0.04 0.00 9 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 -0.22 0.31 0.11 11 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 0.04 0.02 -0.02 12 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 0.04 -0.02 -0.02 13 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 0.02 -0.07 -0.02 14 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 -0.26 -0.03 0.10 15 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 -0.26 0.03 0.10 16 1 0.10 0.31 0.02 0.01 0.21 -0.01 0.02 0.07 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3823 1640.6587 1652.0343 Red. masses -- 7.0133 9.5788 9.8624 Frc consts -- 9.7031 15.1914 15.8588 IR Inten -- 73.4279 3.5712 2.3324 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 2 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 3 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 4 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 5 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 6 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 7 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 8 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 12 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 13 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 14 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 15 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 16 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 17 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.3366 2698.7366 2702.1344 Red. masses -- 9.5876 1.0940 1.0952 Frc consts -- 16.8935 4.6943 4.7117 IR Inten -- 0.4885 17.2706 90.0355 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 0.03 -0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 9 1 -0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 -0.02 -0.01 -0.03 -0.04 0.04 -0.03 -0.04 0.04 12 6 -0.01 -0.02 0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 13 1 0.01 0.00 0.02 0.39 0.15 -0.42 0.38 0.14 -0.42 14 1 -0.01 -0.02 0.00 -0.07 0.36 -0.07 -0.07 0.38 -0.07 15 1 0.01 -0.02 0.00 0.07 0.36 0.07 -0.07 -0.38 -0.07 16 1 -0.01 0.00 -0.02 -0.39 0.15 0.42 0.38 -0.14 -0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0346 2748.4198 2753.7118 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7878 IR Inten -- 43.4389 53.1836 59.1133 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 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 8 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 9 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 14 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 16 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0234 2761.6569 2770.5921 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 420.8643 249.2967 21.1812 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 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 8 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 11 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 12 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 13 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 14 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 15 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 16 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.971482573.818192756.55735 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00533 0.70119 0.65471 1 imaginary frequencies ignored. Zero-point vibrational energy 345407.7 (Joules/Mol) 82.55442 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.96 111.97 140.96 215.76 237.97 (Kelvin) 327.55 347.53 413.95 526.97 590.17 636.68 646.44 699.75 803.36 1019.01 1049.54 1066.63 1169.75 1180.70 1236.68 1286.71 1358.95 1375.30 1376.41 1404.54 1418.13 1474.92 1509.43 1587.67 1676.19 1716.97 1759.82 1825.52 1877.16 1890.70 1949.19 1988.28 2085.19 2204.75 2360.54 2376.91 2488.13 3882.88 3887.76 3948.05 3954.36 3961.97 3972.49 3973.40 3986.26 Zero-point correction= 0.131559 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095063 Sum of electronic and zero-point Energies= 0.135561 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.772 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.272 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.945 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.791 Vibration 8 0.685 1.697 1.487 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188073D-43 -43.725672 -100.682082 Total V=0 0.612444D+17 16.787067 38.653649 Vib (Bot) 0.242874D-57 -57.614620 -132.662565 Vib (Bot) 1 0.279903D+01 0.447008 1.029274 Vib (Bot) 2 0.264719D+01 0.422786 0.973500 Vib (Bot) 3 0.209557D+01 0.321302 0.739825 Vib (Bot) 4 0.135214D+01 0.131021 0.301687 Vib (Bot) 5 0.122024D+01 0.086444 0.199045 Vib (Bot) 6 0.866037D+00 -0.062464 -0.143828 Vib (Bot) 7 0.811214D+00 -0.090864 -0.209223 Vib (Bot) 8 0.665502D+00 -0.176851 -0.407214 Vib (Bot) 9 0.498331D+00 -0.302482 -0.696490 Vib (Bot) 10 0.431260D+00 -0.365261 -0.841045 Vib (Bot) 11 0.389872D+00 -0.409078 -0.941936 Vib (Bot) 12 0.381895D+00 -0.418056 -0.962610 Vib (Bot) 13 0.342001D+00 -0.465973 -1.072942 Vib (Bot) 14 0.278799D+00 -0.554708 -1.277263 Vib (V=0) 0.790896D+03 2.898119 6.673166 Vib (V=0) 1 0.334334D+01 0.524181 1.206970 Vib (V=0) 2 0.319400D+01 0.504335 1.161274 Vib (V=0) 3 0.265439D+01 0.423965 0.976216 Vib (V=0) 4 0.194162D+01 0.288165 0.663524 Vib (V=0) 5 0.181870D+01 0.259762 0.598124 Vib (V=0) 6 0.150001D+01 0.176094 0.405472 Vib (V=0) 7 0.145293D+01 0.162244 0.373580 Vib (V=0) 8 0.133240D+01 0.124635 0.286983 Vib (V=0) 9 0.120593D+01 0.081321 0.187249 Vib (V=0) 10 0.116029D+01 0.064567 0.148671 Vib (V=0) 11 0.113404D+01 0.054626 0.125782 Vib (V=0) 12 0.112916D+01 0.052756 0.121475 Vib (V=0) 13 0.110578D+01 0.043667 0.100547 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 0.904551D+06 5.956433 13.715194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015566 0.000022285 0.000006749 2 6 -0.000019420 -0.000004938 -0.000021574 3 6 0.000033167 0.000016787 0.000026804 4 6 0.000033293 -0.000016529 0.000026559 5 6 -0.000019897 0.000004601 -0.000021602 6 6 0.000015474 -0.000022179 0.000006705 7 1 -0.000000736 0.000000359 0.000000657 8 1 -0.000000739 -0.000000051 0.000001045 9 1 -0.000000739 -0.000000145 0.000001040 10 1 -0.000000566 -0.000000282 0.000000737 11 6 -0.000038499 0.000016182 -0.000004884 12 6 -0.000039339 -0.000015116 -0.000004335 13 1 -0.000001192 0.000000087 -0.000001588 14 1 0.000002734 0.000000081 0.000001358 15 1 0.000002756 -0.000000624 0.000001140 16 1 -0.000001065 -0.000000293 -0.000001729 17 16 0.000011793 -0.000000024 -0.000005070 18 8 -0.000001316 0.000000015 -0.000004945 19 8 0.000008725 -0.000000217 -0.000007069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039339 RMS 0.000014149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034452 RMS 0.000006103 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 --- -0.04107 0.00610 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01705 Eigenvalues --- 0.01807 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03283 0.03590 Eigenvalues --- 0.03695 0.04572 0.06617 0.07903 0.10307 Eigenvalues --- 0.10516 0.10922 0.11042 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15917 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35675 0.38930 0.42778 Eigenvalues --- 0.49746 0.52276 0.55778 0.59527 0.63735 Eigenvalues --- 0.70390 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D21 D30 1 -0.52916 -0.52916 -0.29140 0.29140 -0.24289 D18 R20 R19 A29 R9 1 0.24289 -0.11450 -0.11450 0.10811 0.09890 Angle between quadratic step and forces= 78.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023966 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56038 0.00002 0.00000 0.00003 0.00003 2.56041 R2 2.73632 -0.00001 0.00000 -0.00003 -0.00003 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75393 -0.00001 0.00000 -0.00002 -0.00002 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75868 0.00000 0.00000 0.00002 0.00002 2.75870 R7 2.59701 0.00003 0.00000 0.00002 0.00002 2.59703 R8 2.75393 -0.00001 0.00000 -0.00002 -0.00002 2.75391 R9 2.59701 0.00003 0.00000 0.00002 0.00002 2.59703 R10 2.56038 0.00002 0.00000 0.00003 0.00003 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 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47455 -0.00001 0.00000 0.00029 0.00029 4.47484 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R18 4.47459 -0.00001 0.00000 0.00024 0.00024 4.47484 R19 4.68541 0.00000 0.00000 -0.00015 -0.00015 4.68526 R20 4.68542 0.00000 0.00000 -0.00016 -0.00016 4.68526 R21 2.69089 -0.00001 0.00000 -0.00004 -0.00004 2.69085 R22 2.69423 -0.00001 0.00000 -0.00002 -0.00002 2.69421 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A3 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A9 2.09108 0.00000 0.00000 0.00007 0.00007 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09108 0.00000 0.00000 0.00007 0.00007 2.09115 A12 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A15 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A18 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A19 2.16685 0.00000 0.00000 0.00004 0.00004 2.16689 A20 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A21 1.59444 0.00000 0.00000 -0.00004 -0.00004 1.59440 A22 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A23 1.97776 0.00000 0.00000 0.00012 0.00012 1.97789 A24 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A25 2.16686 0.00000 0.00000 0.00004 0.00004 2.16689 A26 1.59443 0.00000 0.00000 -0.00003 -0.00003 1.59440 A27 1.95088 0.00000 0.00000 0.00003 0.00003 1.95092 A28 1.97777 0.00000 0.00000 0.00012 0.00012 1.97789 A29 1.27899 0.00001 0.00000 0.00001 0.00001 1.27900 A30 1.18656 0.00001 0.00000 0.00006 0.00006 1.18662 A31 1.98222 0.00000 0.00000 0.00020 0.00020 1.98242 A32 1.86975 -0.00001 0.00000 -0.00034 -0.00034 1.86940 A33 1.18656 0.00001 0.00000 0.00006 0.00006 1.18662 A34 1.98222 0.00000 0.00000 0.00020 0.00020 1.98242 A35 1.86977 -0.00001 0.00000 -0.00036 -0.00036 1.86940 A36 0.91233 0.00000 0.00000 0.00010 0.00010 0.91243 A37 2.43106 0.00000 0.00000 0.00019 0.00019 2.43125 A38 1.47408 -0.00001 0.00000 -0.00042 -0.00042 1.47366 A39 2.43106 0.00000 0.00000 0.00019 0.00019 2.43125 A40 1.47410 -0.00001 0.00000 -0.00044 -0.00044 1.47366 A41 2.24400 0.00000 0.00000 0.00019 0.00019 2.24419 D1 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D2 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13348 D3 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D4 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13670 0.00000 0.00000 0.00000 0.00000 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 -0.02535 0.00000 0.00000 0.00001 0.00001 -0.02534 D10 -2.98456 0.00000 0.00000 -0.00027 -0.00027 -2.98483 D11 3.13342 0.00000 0.00000 -0.00002 -0.00002 3.13341 D12 0.17421 0.00000 0.00000 -0.00030 -0.00030 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96218 0.00000 0.00000 -0.00027 -0.00027 -2.96244 D15 2.96218 0.00000 0.00000 0.00026 0.00026 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09445 0.00000 0.00000 0.00018 0.00018 0.09463 D18 -2.68412 0.00001 0.00000 0.00004 0.00004 -2.68408 D19 2.16268 0.00001 0.00000 0.00029 0.00029 2.16298 D20 -2.86148 0.00000 0.00000 -0.00009 -0.00009 -2.86157 D21 0.64314 0.00000 0.00000 -0.00024 -0.00024 0.64290 D22 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D23 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D24 -3.13343 0.00000 0.00000 0.00002 0.00002 -3.13341 D25 2.98456 0.00000 0.00000 0.00027 0.00027 2.98483 D26 -0.17422 0.00000 0.00000 0.00030 0.00030 -0.17392 D27 -0.64316 0.00000 0.00000 0.00026 0.00026 -0.64290 D28 2.86148 0.00000 0.00000 0.00009 0.00009 2.86157 D29 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D30 2.68410 -0.00001 0.00000 -0.00002 -0.00002 2.68408 D31 -0.09444 0.00000 0.00000 -0.00019 -0.00019 -0.09463 D32 -2.16268 -0.00001 0.00000 -0.00030 -0.00030 -2.16298 D33 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D34 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D35 3.13351 0.00000 0.00000 -0.00002 -0.00002 3.13348 D36 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D37 -0.87980 0.00000 0.00000 0.00007 0.00007 -0.87973 D38 -1.34686 0.00000 0.00000 0.00006 0.00006 -1.34680 D39 1.02150 0.00000 0.00000 0.00026 0.00026 1.02176 D40 -2.68189 0.00000 0.00000 0.00037 0.00037 -2.68151 D41 -3.06242 0.00000 0.00000 0.00008 0.00008 -3.06233 D42 2.75371 0.00000 0.00000 0.00007 0.00007 2.75379 D43 -1.16112 0.00000 0.00000 0.00028 0.00028 -1.16084 D44 1.41868 0.00000 0.00000 0.00039 0.00039 1.41907 D45 0.87980 0.00000 0.00000 -0.00007 -0.00007 0.87973 D46 1.34686 0.00000 0.00000 -0.00006 -0.00006 1.34680 D47 -1.02150 0.00000 0.00000 -0.00025 -0.00025 -1.02176 D48 2.68186 0.00000 0.00000 -0.00035 -0.00035 2.68151 D49 3.06241 0.00000 0.00000 -0.00008 -0.00008 3.06233 D50 -2.75371 0.00000 0.00000 -0.00007 -0.00007 -2.75379 D51 1.16111 0.00000 0.00000 -0.00027 -0.00027 1.16084 D52 -1.41871 0.00000 0.00000 -0.00036 -0.00036 -1.41907 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.106600D-08 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(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,12) 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(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,14) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3678 -DE/DX = 0.0 ! ! R16 R(12,15) 1.084 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(12,17) 2.3679 -DE/DX = 0.0 ! ! R19 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.424 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5943 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6241 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.781 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.412 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4383 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3833 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8099 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9777 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8098 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3833 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4119 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1422 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4383 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5943 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.781 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.624 -DE/DX = 0.0 ! ! A19 A(4,11,13) 124.1515 -DE/DX = 0.0 ! ! A20 A(4,11,14) 121.1943 -DE/DX = 0.0 ! ! A21 A(4,11,17) 91.3547 -DE/DX = 0.0 ! ! A22 A(13,11,14) 111.7771 -DE/DX = 0.0 ! ! A23 A(14,11,17) 113.3175 -DE/DX = 0.0 ! ! A24 A(3,12,15) 121.1944 -DE/DX = 0.0 ! ! A25 A(3,12,16) 124.1517 -DE/DX = 0.0 ! ! A26 A(3,12,17) 91.3541 -DE/DX = 0.0 ! ! A27 A(15,12,16) 111.7774 -DE/DX = 0.0 ! ! A28 A(15,12,17) 113.3178 -DE/DX = 0.0 ! ! A29 A(11,17,12) 73.2806 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9848 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.5728 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.1286 -DE/DX = 0.0 ! ! A33 A(12,17,13) 67.9847 -DE/DX = 0.0 ! ! A34 A(12,17,18) 113.5726 -DE/DX = 0.0 ! ! A35 A(12,17,19) 107.1296 -DE/DX = 0.0 ! ! A36 A(13,17,16) 52.2727 -DE/DX = 0.0 ! ! A37 A(13,17,18) 139.2897 -DE/DX = 0.0 ! ! A38 A(13,17,19) 84.4587 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.2893 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4595 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5718 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4903 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5367 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8011 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1719 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7196 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7195 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4527 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -171.0029 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.532 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 9.9818 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7202 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 169.7206 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0002 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) 5.4114 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -153.7887 -DE/DX = 0.0 ! ! D19 D(2,3,12,17) 123.9127 -DE/DX = 0.0 ! ! D20 D(4,3,12,15) -163.9505 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) 36.8493 -DE/DX = 0.0 ! ! D22 D(4,3,12,17) -45.4493 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4524 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5322 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0026 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.982 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -36.8505 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 163.951 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 45.4497 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 153.7875 -DE/DX = 0.0 ! ! D31 D(5,4,11,14) -5.411 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -123.9123 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4903 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8011 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5367 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.172 -DE/DX = 0.0 ! ! D37 D(4,11,17,12) -50.4088 -DE/DX = 0.0 ! ! D38 D(4,11,17,16) -77.1692 -DE/DX = 0.0 ! ! D39 D(4,11,17,18) 58.5274 -DE/DX = 0.0 ! ! D40 D(4,11,17,19) -153.6609 -DE/DX = 0.0 ! ! D41 D(14,11,17,12) -175.4635 -DE/DX = 0.0 ! ! D42 D(14,11,17,16) 157.7762 -DE/DX = 0.0 ! ! D43 D(14,11,17,18) -66.5273 -DE/DX = 0.0 ! ! D44 D(14,11,17,19) 81.2845 -DE/DX = 0.0 ! ! D45 D(3,12,17,11) 50.4088 -DE/DX = 0.0 ! ! D46 D(3,12,17,13) 77.1693 -DE/DX = 0.0 ! ! D47 D(3,12,17,18) -58.5277 -DE/DX = 0.0 ! ! D48 D(3,12,17,19) 153.6595 -DE/DX = 0.0 ! ! D49 D(15,12,17,11) 175.4633 -DE/DX = 0.0 ! ! D50 D(15,12,17,13) -157.7762 -DE/DX = 0.0 ! ! D51 D(15,12,17,18) 66.5268 -DE/DX = 0.0 ! ! 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STEPHEN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 22:59:05 2016.