Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 3\Cheletropic\chel_TS_op tfreq2_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65605 0.72992 -0.64525 C 0.65604 -0.72995 -0.64521 C 1.80165 -1.41359 -0.05872 C 2.85285 -0.72401 0.44649 C 2.85286 0.72398 0.44646 C 1.80168 1.41356 -0.05878 C -0.48501 1.41331 -0.99097 C -0.48507 -1.41331 -0.99088 H 1.7839 -2.50334 -0.05886 H 3.7196 -1.23184 0.86831 H 3.71962 1.23181 0.86827 H 1.78396 2.50331 -0.05896 H -0.60129 2.46571 -0.75864 H -0.60137 -2.46571 -0.75852 S -1.81087 -0.00002 0.37056 O -1.42202 0.00015 1.74035 O -3.12569 -0.00005 -0.18069 H -1.17751 -1.09231 -1.76332 H -1.17752 1.09228 -1.76333 Add virtual bond connecting atoms S15 and C7 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3684 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3683 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4795 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9762 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8199 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3789 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9767 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8186 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3795 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4133 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1419 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.594 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6239 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7813 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6239 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4134 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1417 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1934 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3439 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.1558 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3339 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7806 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.193 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3465 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.1538 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.333 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.7808 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.276 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.5833 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.0988 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 67.9838 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5913 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.0975 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 67.985 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5938 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3062 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.2973 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4228 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4237 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2766 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7444 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7462 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5305 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0296 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.953 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9673 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.454 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -36.8092 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4212 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9345 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 153.8023 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4516 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5312 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0281 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9547 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.969 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.455 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 36.8156 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4187 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9327 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -153.7966 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4897 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.802 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.173 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7191 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7196 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4894 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5354 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8021 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.173 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4062 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.5472 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.6297 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -77.1663 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4595 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -66.506 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3171 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,18) 157.7805 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4061 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -58.5372 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.6313 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 77.1657 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.46 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 66.5167 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3148 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -157.7804 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656050 0.729923 -0.645247 2 6 0 0.656036 -0.729950 -0.645209 3 6 0 1.801652 -1.413592 -0.058718 4 6 0 2.852847 -0.724011 0.446487 5 6 0 2.852860 0.723980 0.446459 6 6 0 1.801684 1.413563 -0.058777 7 6 0 -0.485012 1.413306 -0.990974 8 6 0 -0.485071 -1.413308 -0.990883 9 1 0 1.783903 -2.503340 -0.058855 10 1 0 3.719596 -1.231843 0.868312 11 1 0 3.719618 1.231810 0.868269 12 1 0 1.783958 2.503312 -0.058957 13 1 0 -0.601292 2.465713 -0.758636 14 1 0 -0.601370 -2.465709 -0.758515 15 16 0 -1.810872 -0.000015 0.370556 16 8 0 -1.422023 0.000154 1.740348 17 8 0 -3.125693 -0.000046 -0.180685 18 1 0 -1.177507 -1.092313 -1.763317 19 1 0 -1.177515 1.092284 -1.763329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500215 1.457317 0.000000 4 C 2.851618 2.453123 1.354904 0.000000 5 C 2.453127 2.851611 2.435047 1.447991 0.000000 6 C 1.457322 2.500212 2.827155 2.435048 1.354902 7 C 1.374250 2.452568 3.753570 4.216126 3.699023 8 C 2.452562 1.374261 2.469420 3.699035 4.216128 9 H 3.474176 2.181927 1.089893 2.136358 3.437093 10 H 3.940140 3.453700 2.137973 1.089534 2.180467 11 H 3.453704 3.940134 3.396476 2.180465 1.089534 12 H 2.181931 3.474174 3.916944 3.437093 2.136357 13 H 2.146330 3.435986 4.616604 4.853631 4.051796 14 H 3.435986 2.146338 2.714992 4.051809 4.853636 15 S 2.765930 2.765903 3.902923 4.720192 4.720204 16 O 3.246847 3.246885 3.953150 4.524710 4.524677 17 O 3.879466 3.879435 5.127545 6.054784 6.054801 18 H 2.816479 2.177924 3.447356 4.611142 4.942255 19 H 2.177929 2.816494 4.249770 4.942270 4.611153 6 7 8 9 10 6 C 0.000000 7 C 2.469407 0.000000 8 C 3.753568 2.826614 0.000000 9 H 3.916943 4.621357 2.684230 0.000000 10 H 3.396477 5.304007 4.600952 2.494644 0.000000 11 H 2.137971 4.600939 5.304008 4.307888 2.463653 12 H 1.089893 2.684212 4.621352 5.006652 4.307889 13 H 2.714980 1.084003 3.887705 5.556108 5.915146 14 H 4.616606 3.887716 1.084006 2.486055 4.779094 15 S 3.902959 2.368363 2.368261 4.401527 5.687815 16 O 3.953083 3.214826 3.214868 4.447761 5.358592 17 O 5.127592 3.102794 3.102679 5.512300 7.033897 18 H 4.249759 2.711861 1.085891 3.696774 5.561165 19 H 3.447368 1.085886 2.711852 4.960216 6.025678 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.779079 2.486037 0.000000 14 H 5.915151 5.556108 4.931422 0.000000 15 S 5.687832 4.401583 2.969507 2.969401 0.000000 16 O 5.358542 4.447652 3.605205 3.605311 1.423915 17 O 7.033922 5.512376 3.575835 3.575694 1.425700 18 H 6.025664 4.960205 3.741785 1.796602 2.479452 19 H 5.561177 3.696783 1.796593 3.741779 2.479460 16 17 18 19 16 O 0.000000 17 O 2.567656 0.000000 18 H 3.678171 2.737371 0.000000 19 H 3.678082 2.737397 2.184597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656050 -0.729923 -0.645247 2 6 0 -0.656036 0.729950 -0.645209 3 6 0 -1.801652 1.413592 -0.058718 4 6 0 -2.852847 0.724011 0.446487 5 6 0 -2.852860 -0.723980 0.446459 6 6 0 -1.801684 -1.413563 -0.058777 7 6 0 0.485012 -1.413306 -0.990974 8 6 0 0.485071 1.413308 -0.990883 9 1 0 -1.783903 2.503340 -0.058855 10 1 0 -3.719596 1.231843 0.868312 11 1 0 -3.719618 -1.231810 0.868269 12 1 0 -1.783958 -2.503312 -0.058957 13 1 0 0.601292 -2.465713 -0.758636 14 1 0 0.601370 2.465709 -0.758515 15 16 0 1.810872 0.000015 0.370556 16 8 0 1.422023 -0.000154 1.740348 17 8 0 3.125693 0.000046 -0.180685 18 1 0 1.177507 1.092313 -1.763317 19 1 0 1.177515 -1.092284 -1.763329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051054 0.7010926 0.6546165 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239755023357 -1.379354558853 -1.219340118066 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239728737768 1.379405599943 -1.219268308473 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404629311100 2.671301619022 -0.110960939071 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391099892785 1.368182259755 0.843738151894 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391124290035 -1.368124173130 0.843685239562 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404689452000 -2.671247066200 -0.111072432913 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916539737135 -2.670761139397 -1.872669464810 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916650900704 2.670765203991 -1.872497499732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371088689298 4.730626894956 -0.111219831551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029018188075 2.327845559996 1.640871877898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029059474186 -2.327783896468 1.640790619674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371192039237 -4.730574227714 -0.111412583617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.136277214835 -4.659522136142 -1.433614274548 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 1.136424037266 4.659514889554 -1.433385617686 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 S15 Shell 15 SPD 6 bf 39 - 47 3.422051862545 0.000028643378 0.700249356898 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 O16 Shell 16 SP 6 bf 48 - 51 2.687233745518 -0.000290765773 3.288781095915 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 O17 Shell 17 SP 6 bf 52 - 55 5.906703466308 0.000087378517 -0.341445166320 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.225165342761 2.064172644872 -3.332186215462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.225180715828 -2.064117395851 -3.332208892175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7077979801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400171372183E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.63D-05 Max=8.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=8.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=8.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.91D-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 -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39892 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04671 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28957 0.29299 Alpha virt. eigenvalues -- 0.30126 0.30216 0.33746 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06063 0.41302 -0.05957 -0.25032 -0.30074 2 1PX 0.02542 -0.02947 0.00345 -0.18554 0.00027 3 1PY 0.01003 0.06033 -0.00581 -0.02706 0.20440 4 1PZ 0.00349 0.03334 0.00417 0.06585 -0.01896 5 2 C 1S 0.06063 0.41301 -0.05958 -0.25031 0.30074 6 1PX 0.02542 -0.02947 0.00345 -0.18554 -0.00026 7 1PY -0.01003 -0.06033 0.00580 0.02706 0.20440 8 1PZ 0.00349 0.03333 0.00417 0.06585 0.01897 9 3 C 1S 0.01805 0.32676 -0.04898 0.17461 0.38233 10 1PX 0.00965 0.01726 0.00022 -0.15221 0.03734 11 1PY -0.00712 -0.11650 0.01663 -0.06354 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06944 -0.01755 13 4 C 1S 0.00847 0.29621 -0.04779 0.38777 0.17279 14 1PX 0.00569 0.09897 -0.01416 0.03796 0.07633 15 1PY -0.00161 -0.04477 0.00722 -0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03666 17 5 C 1S 0.00847 0.29621 -0.04779 0.38776 -0.17279 18 1PX 0.00569 0.09898 -0.01416 0.03796 -0.07632 19 1PY 0.00161 0.04477 -0.00722 0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 21 6 C 1S 0.01805 0.32676 -0.04898 0.17460 -0.38233 22 1PX 0.00965 0.01726 0.00022 -0.15221 -0.03734 23 1PY 0.00712 0.11650 -0.01663 0.06354 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06944 0.01755 25 7 C 1S 0.06745 0.19935 -0.05040 -0.31641 -0.30273 26 1PX 0.00850 -0.08852 -0.00021 0.05478 0.09979 27 1PY 0.02721 0.06519 -0.01343 -0.07969 0.00182 28 1PZ 0.01847 0.02935 0.00667 -0.00871 -0.03429 29 8 C 1S 0.06745 0.19934 -0.05041 -0.31641 0.30273 30 1PX 0.00850 -0.08852 -0.00022 0.05479 -0.09979 31 1PY -0.02722 -0.06519 0.01343 0.07968 0.00182 32 1PZ 0.01847 0.02934 0.00667 -0.00870 0.03428 33 9 H 1S 0.00608 0.09961 -0.01538 0.04583 0.17473 34 10 H 1S 0.00150 0.08383 -0.01416 0.14412 0.06973 35 11 H 1S 0.00150 0.08383 -0.01416 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01537 0.04583 -0.17473 37 13 H 1S 0.02306 0.06507 -0.01685 -0.10629 -0.14077 38 14 H 1S 0.02306 0.06507 -0.01686 -0.10629 0.14078 39 15 S 1S 0.63390 -0.02776 -0.00744 -0.02249 0.00001 40 1PX 0.15144 -0.12071 -0.30232 0.09624 -0.00001 41 1PY -0.00002 0.00000 -0.00004 -0.00001 0.04851 42 1PZ 0.14319 0.00141 0.36670 0.07492 0.00000 43 1D 0 0.04156 0.00557 0.07698 0.00422 0.00000 44 1D+1 -0.07308 0.01518 0.00933 -0.01605 0.00000 45 1D-1 -0.00001 0.00000 -0.00001 0.00000 -0.00366 46 1D+2 0.05203 -0.01258 -0.04376 0.00717 0.00000 47 1D-2 0.00001 0.00000 0.00000 0.00000 -0.00447 48 16 O 1S 0.44565 0.02139 0.58784 0.06681 0.00000 49 1PX 0.09693 -0.01911 0.02874 0.02635 0.00000 50 1PY 0.00003 0.00000 0.00002 0.00000 0.01147 51 1PZ -0.24612 -0.00876 -0.18222 -0.00622 0.00000 52 17 O 1S 0.42851 -0.15826 -0.57017 0.08781 -0.00001 53 1PX -0.22779 0.04860 0.17942 -0.00866 0.00000 54 1PY -0.00001 0.00000 0.00000 0.00000 0.01146 55 1PZ 0.12380 -0.03187 -0.04362 0.03045 0.00000 56 18 H 1S 0.03842 0.06964 -0.03631 -0.14305 0.09384 57 19 H 1S 0.03842 0.06964 -0.03630 -0.14305 -0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73124 1 1 C 1S -0.13121 -0.19801 0.20642 -0.21131 -0.02961 2 1PX -0.15856 0.21372 0.04182 0.13360 -0.03347 3 1PY 0.08667 -0.07074 0.31045 0.12601 0.04752 4 1PZ 0.05867 -0.08264 -0.03362 -0.06278 0.05924 5 2 C 1S 0.13119 -0.19802 0.20642 0.21133 -0.02951 6 1PX 0.15857 0.21372 0.04182 -0.13358 -0.03354 7 1PY 0.08667 0.07073 -0.31045 0.12603 -0.04747 8 1PZ -0.05867 -0.08264 -0.03363 0.06275 0.05927 9 3 C 1S -0.28203 -0.18684 -0.29076 0.12658 0.03967 10 1PX 0.16703 -0.14968 0.01808 0.26165 -0.01081 11 1PY 0.01299 0.01753 -0.19788 0.01173 -0.01224 12 1PZ -0.07694 0.07985 -0.01355 -0.13104 0.01554 13 4 C 1S -0.28038 0.29488 0.10218 -0.24442 -0.03388 14 1PX -0.06409 -0.15316 -0.10911 0.06756 0.05676 15 1PY -0.18574 -0.11617 -0.20261 -0.15085 0.03123 16 1PZ 0.03184 0.07639 0.05054 -0.03385 -0.02281 17 5 C 1S 0.28040 0.29487 0.10217 0.24444 -0.03377 18 1PX 0.06408 -0.15316 -0.10911 -0.06759 0.05673 19 1PY -0.18574 0.11618 0.20261 -0.15083 -0.03130 20 1PZ -0.03184 0.07640 0.05055 0.03386 -0.02280 21 6 C 1S 0.28202 -0.18685 -0.29076 -0.12661 0.03961 22 1PX -0.16704 -0.14966 0.01809 -0.26164 -0.01094 23 1PY 0.01299 -0.01753 0.19788 0.01173 0.01224 24 1PZ 0.07695 0.07984 -0.01354 0.13104 0.01560 25 7 C 1S -0.35976 0.28081 -0.16839 0.24345 -0.08820 26 1PX 0.03078 0.10638 -0.06140 0.20053 0.06997 27 1PY 0.00313 -0.01004 0.17414 -0.06883 0.05492 28 1PZ -0.00224 -0.04935 0.01184 -0.08767 0.04774 29 8 C 1S 0.35976 0.28080 -0.16839 -0.24340 -0.08832 30 1PX -0.03078 0.10638 -0.06141 -0.20055 0.06988 31 1PY 0.00313 0.01004 -0.17414 -0.06881 -0.05496 32 1PZ 0.00223 -0.04935 0.01183 0.08764 0.04780 33 9 H 1S -0.11676 -0.07305 -0.24977 0.06685 0.00928 34 10 H 1S -0.13797 0.18817 0.05353 -0.19399 -0.04001 35 11 H 1S 0.13798 0.18816 0.05353 0.19401 -0.03991 36 12 H 1S 0.11676 -0.07306 -0.24977 -0.06686 0.00925 37 13 H 1S -0.16439 0.13490 -0.18091 0.15852 -0.06261 38 14 H 1S 0.16440 0.13490 -0.18091 -0.15849 -0.06270 39 15 S 1S 0.00001 0.09473 -0.00693 -0.00013 0.50450 40 1PX -0.00001 -0.08005 -0.00410 0.00002 -0.06769 41 1PY 0.06993 0.00001 0.00000 -0.09157 -0.00001 42 1PZ 0.00000 -0.07199 0.00407 0.00001 -0.05749 43 1D 0 0.00000 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0.10739 44 1D+1 0.00000 0.00000 0.00000 0.20235 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05506 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06770 47 1D-2 0.00000 0.04648 48 16 O 1S 0.00000 0.00000 1.87480 49 1PX 0.00000 0.00000 0.00000 1.66805 50 1PY 0.00000 0.00000 0.00000 0.00000 1.63607 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.46489 52 17 O 1S 0.00000 1.87419 53 1PX 0.00000 0.00000 1.51531 54 1PY 0.00000 0.00000 0.00000 1.64431 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63897 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82429 57 19 H 1S 0.00000 0.82429 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96329 5 2 C 1S 1.08974 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96331 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00486 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00486 25 7 C 1S 1.13338 26 1PX 1.05873 27 1PY 1.13171 28 1PZ 1.08875 29 8 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13171 32 1PZ 1.08874 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.83412 39 15 S 1S 1.80202 40 1PX 0.81617 41 1PY 0.75529 42 1PZ 0.80755 43 1D 0 0.10739 44 1D+1 0.20235 45 1D-1 0.05506 46 1D+2 0.06770 47 1D-2 0.04648 48 16 O 1S 1.87480 49 1PX 1.66805 50 1PY 1.63607 51 1PZ 1.46489 52 17 O 1S 1.87419 53 1PX 1.51531 54 1PY 1.64431 55 1PZ 1.63897 56 18 H 1S 0.82429 57 19 H 1S 0.82429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948745 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172178 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172185 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412569 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412545 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834119 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834122 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.660010 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643804 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824293 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824294 Mulliken charges: 1 1 C 0.051255 2 C 0.051217 3 C -0.172178 4 C -0.125510 5 C -0.125504 6 C -0.172185 7 C -0.412569 8 C -0.412545 9 H 0.155487 10 H 0.150228 11 H 0.150228 12 H 0.155489 13 H 0.165881 14 H 0.165878 15 S 1.339990 16 O -0.643804 17 O -0.672771 18 H 0.175707 19 H 0.175706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051255 2 C 0.051217 3 C -0.016691 4 C 0.024718 5 C 0.024724 6 C -0.016697 7 C -0.070981 8 C -0.070960 15 S 1.339990 16 O -0.643804 17 O -0.672771 APT charges: 1 1 C 0.051255 2 C 0.051217 3 C -0.172178 4 C -0.125510 5 C -0.125504 6 C -0.172185 7 C -0.412569 8 C -0.412545 9 H 0.155487 10 H 0.150228 11 H 0.150228 12 H 0.155489 13 H 0.165881 14 H 0.165878 15 S 1.339990 16 O -0.643804 17 O -0.672771 18 H 0.175707 19 H 0.175706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051255 2 C 0.051217 3 C -0.016691 4 C 0.024718 5 C 0.024724 6 C -0.016697 7 C -0.070981 8 C -0.070960 15 S 1.339990 16 O -0.643804 17 O -0.672771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2232 Y= 0.0004 Z= -1.9525 Tot= 3.7685 N-N= 3.377077979801D+02 E-N=-6.035147027099D+02 KE=-3.434116411075D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179085 -0.911267 2 O -1.109514 -1.101024 3 O -1.091803 -0.871283 4 O -1.031667 -1.024888 5 O -0.997341 -1.002869 6 O -0.910151 -0.910249 7 O -0.858959 -0.859468 8 O -0.782180 -0.777059 9 O -0.736728 -0.735604 10 O -0.731243 -0.607847 11 O -0.640869 -0.624417 12 O -0.619890 -0.575836 13 O -0.601202 -0.606874 14 O -0.554938 -0.472056 15 O -0.552544 -0.403007 16 O -0.541591 -0.426846 17 O -0.537177 -0.519990 18 O -0.532713 -0.426714 19 O -0.521921 -0.533821 20 O -0.512247 -0.481289 21 O -0.481920 -0.442149 22 O -0.466788 -0.448288 23 O -0.443616 -0.438851 24 O -0.435129 -0.269254 25 O -0.431649 -0.268673 26 O -0.415207 -0.381851 27 O -0.398915 -0.404894 28 O -0.329454 -0.291595 29 O -0.329422 -0.352619 30 V -0.054832 -0.293553 31 V -0.015579 -0.176763 32 V 0.016257 -0.263508 33 V 0.027779 -0.230631 34 V 0.046714 -0.097479 35 V 0.082050 -0.238587 36 V 0.102061 -0.037300 37 V 0.130762 -0.214241 38 V 0.134059 -0.206940 39 V 0.148546 -0.229279 40 V 0.159649 -0.195994 41 V 0.169943 -0.217910 42 V 0.175805 -0.197582 43 V 0.183567 -0.207581 44 V 0.196624 -0.235355 45 V 0.197517 -0.222734 46 V 0.201921 -0.240595 47 V 0.204241 -0.244138 48 V 0.208174 -0.268422 49 V 0.213878 -0.230369 50 V 0.215099 -0.230320 51 V 0.215315 -0.232405 52 V 0.220599 -0.224986 53 V 0.289570 -0.077327 54 V 0.292985 -0.123734 55 V 0.301258 -0.085637 56 V 0.302164 -0.106757 57 V 0.337460 -0.036250 Total kinetic energy from orbitals=-3.434116411075D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.033 0.002 83.319 -27.307 -0.001 56.606 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 -0.000025550 0.000024085 -0.000012640 2 6 -0.000033179 -0.000026197 -0.000014129 3 6 0.000012619 -0.000002010 0.000012311 4 6 -0.000006361 -0.000013808 -0.000002089 5 6 -0.000004670 0.000012878 -0.000001445 6 6 0.000011361 0.000002693 0.000011111 7 6 0.000047847 0.000002287 -0.000024920 8 6 0.000058030 -0.000002632 -0.000027884 9 1 0.000000163 -0.000000247 -0.000000157 10 1 0.000000465 -0.000000079 -0.000000259 11 1 0.000000454 0.000000193 -0.000000209 12 1 0.000000151 0.000000022 -0.000000157 13 1 -0.000003107 -0.000001276 0.000000790 14 1 -0.000004017 0.000002882 0.000001926 15 16 -0.000036666 0.000004072 0.000030878 16 8 0.000001645 -0.000002079 0.000005131 17 8 -0.000005754 -0.000000596 0.000000303 18 1 -0.000007294 0.000002666 0.000012018 19 1 -0.000006138 -0.000002854 0.000009422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058030 RMS 0.000015788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028604 RMS 0.000006408 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 --- -0.04089 0.00609 0.00667 0.00730 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01654 0.01702 Eigenvalues --- 0.01806 0.01998 0.02111 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03281 0.03589 Eigenvalues --- 0.03693 0.04566 0.06615 0.07903 0.10307 Eigenvalues --- 0.10511 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15920 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35686 0.38931 0.42780 Eigenvalues --- 0.49751 0.52281 0.55787 0.59531 0.63734 Eigenvalues --- 0.70389 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52910 -0.52906 0.29152 -0.29151 0.24289 D14 R21 R22 A29 R5 1 -0.24288 -0.11460 -0.11460 0.10807 0.09866 RFO step: Lambda0=6.610581679D-08 Lambda=-1.80009020D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012415 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00002 0.00000 -0.00006 -0.00006 2.75870 R2 2.75394 0.00001 0.00000 -0.00003 -0.00003 2.75391 R3 2.59696 -0.00002 0.00000 0.00007 0.00007 2.59703 R4 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R5 2.59698 -0.00003 0.00000 0.00005 0.00005 2.59703 R6 2.56040 -0.00001 0.00000 0.00002 0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00000 0.00000 0.00002 0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47556 0.00003 0.00000 -0.00072 -0.00072 4.47484 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47537 0.00003 0.00000 -0.00053 -0.00053 4.47484 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69081 0.00001 0.00000 0.00004 0.00004 2.69085 R20 2.69418 0.00001 0.00000 0.00003 0.00003 2.69421 R21 4.68548 0.00000 0.00000 -0.00022 -0.00022 4.68526 R22 4.68550 0.00000 0.00000 -0.00024 -0.00024 4.68526 A1 2.05907 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09125 0.00000 0.00000 -0.00011 -0.00011 2.09115 A3 2.11846 0.00000 0.00000 0.00005 0.00005 2.11851 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09123 0.00000 0.00000 -0.00008 -0.00008 2.09115 A6 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11521 A20 1.59425 0.00001 0.00000 0.00015 0.00015 1.59440 A21 2.16693 0.00001 0.00000 -0.00003 -0.00003 2.16689 A22 1.97805 -0.00001 0.00000 -0.00016 -0.00016 1.97789 A23 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59430 0.00001 0.00000 0.00011 0.00011 1.59440 A26 2.16689 0.00001 0.00000 0.00000 0.00000 2.16689 A27 1.97803 -0.00001 0.00000 -0.00015 -0.00015 1.97789 A28 1.95094 0.00000 0.00000 -0.00003 -0.00003 1.95092 A29 1.27891 -0.00001 0.00000 0.00009 0.00009 1.27900 A30 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A31 1.86923 0.00000 0.00000 0.00018 0.00018 1.86940 A32 1.18654 -0.00001 0.00000 0.00008 0.00008 1.18662 A33 1.98254 0.00000 0.00000 -0.00013 -0.00013 1.98242 A34 1.86920 0.00000 0.00000 0.00020 0.00020 1.86940 A35 1.18656 -0.00001 0.00000 0.00006 0.00006 1.18662 A36 2.24439 0.00000 0.00000 -0.00020 -0.00020 2.24419 A37 2.43135 0.00000 0.00000 -0.00010 -0.00010 2.43125 A38 2.43120 0.00000 0.00000 0.00006 0.00006 2.43125 A39 1.47346 0.00000 0.00000 0.00020 0.00020 1.47366 A40 1.47347 0.00000 0.00000 0.00019 0.00019 1.47366 A41 0.91240 0.00000 0.00000 0.00003 0.00003 0.91243 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96260 0.00000 0.00000 -0.00016 -0.00016 2.96244 D3 -2.96263 0.00000 0.00000 0.00019 0.00019 -2.96244 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98503 0.00000 0.00000 -0.00020 -0.00020 2.98483 D8 -0.17371 0.00000 0.00000 -0.00021 -0.00021 -0.17392 D9 2.86177 0.00000 0.00000 -0.00020 -0.00020 2.86157 D10 0.79332 0.00000 0.00000 -0.00010 -0.00010 0.79322 D11 -0.64244 0.00001 0.00000 -0.00046 -0.00046 -0.64290 D12 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D13 -2.16307 0.00000 0.00000 0.00009 0.00009 -2.16298 D14 2.68436 0.00001 0.00000 -0.00027 -0.00027 2.68408 D15 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98500 0.00000 0.00000 0.00017 0.00017 -2.98483 D18 0.17374 0.00000 0.00000 0.00018 0.00018 0.17392 D19 -2.86180 0.00000 0.00000 0.00023 0.00023 -2.86157 D20 -0.79334 0.00000 0.00000 0.00012 0.00012 -0.79322 D21 0.64255 -0.00001 0.00000 0.00035 0.00035 0.64290 D22 0.09457 0.00000 0.00000 0.00005 0.00005 0.09463 D23 2.16303 0.00000 0.00000 -0.00006 -0.00006 2.16298 D24 -2.68426 -0.00001 0.00000 0.00018 0.00018 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 -0.00001 -0.00001 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D35 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 1.02184 0.00000 0.00000 -0.00009 -0.00009 1.02176 D39 -2.68134 0.00000 0.00000 -0.00017 -0.00017 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00001 0.00001 -3.06233 D42 -1.16075 0.00000 0.00000 -0.00010 -0.00010 -1.16084 D43 1.41925 0.00000 0.00000 -0.00018 -0.00018 1.41907 D44 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D45 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D46 -1.02167 0.00000 0.00000 -0.00009 -0.00009 -1.02176 D47 2.68137 0.00000 0.00000 0.00014 0.00014 2.68151 D48 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16094 0.00000 0.00000 -0.00009 -0.00009 1.16084 D51 -1.41921 0.00000 0.00000 0.00014 0.00014 -1.41907 D52 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy= 2.405251D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3684 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4795 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9762 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8199 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9767 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8186 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3795 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4133 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1419 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7813 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4134 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1417 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1934 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3439 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1558 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3339 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7806 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.193 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3465 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.333 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7808 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.276 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5833 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.0988 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9838 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5913 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.0975 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.985 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5938 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3062 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.2973 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4228 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4237 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2766 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7462 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5305 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0296 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.953 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9673 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.454 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.8092 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4212 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9345 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.8023 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4516 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5312 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0281 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9547 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.969 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.455 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.8156 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4187 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9327 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.7966 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4897 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.802 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7191 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7196 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4894 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5354 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8021 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.173 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4062 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5472 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6297 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1663 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4595 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.506 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3171 -DE/DX = 0.0 ! ! D44 D(13,7,15,18) 157.7805 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4061 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5372 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6313 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 77.1657 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.46 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5167 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3148 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) -157.7804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656050 0.729923 -0.645247 2 6 0 0.656036 -0.729950 -0.645209 3 6 0 1.801652 -1.413592 -0.058718 4 6 0 2.852847 -0.724011 0.446487 5 6 0 2.852860 0.723980 0.446459 6 6 0 1.801684 1.413563 -0.058777 7 6 0 -0.485012 1.413306 -0.990974 8 6 0 -0.485071 -1.413308 -0.990883 9 1 0 1.783903 -2.503340 -0.058855 10 1 0 3.719596 -1.231843 0.868312 11 1 0 3.719618 1.231810 0.868269 12 1 0 1.783958 2.503312 -0.058957 13 1 0 -0.601292 2.465713 -0.758636 14 1 0 -0.601370 -2.465709 -0.758515 15 16 0 -1.810872 -0.000015 0.370556 16 8 0 -1.422023 0.000154 1.740348 17 8 0 -3.125693 -0.000046 -0.180685 18 1 0 -1.177507 -1.092313 -1.763317 19 1 0 -1.177515 1.092284 -1.763329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500215 1.457317 0.000000 4 C 2.851618 2.453123 1.354904 0.000000 5 C 2.453127 2.851611 2.435047 1.447991 0.000000 6 C 1.457322 2.500212 2.827155 2.435048 1.354902 7 C 1.374250 2.452568 3.753570 4.216126 3.699023 8 C 2.452562 1.374261 2.469420 3.699035 4.216128 9 H 3.474176 2.181927 1.089893 2.136358 3.437093 10 H 3.940140 3.453700 2.137973 1.089534 2.180467 11 H 3.453704 3.940134 3.396476 2.180465 1.089534 12 H 2.181931 3.474174 3.916944 3.437093 2.136357 13 H 2.146330 3.435986 4.616604 4.853631 4.051796 14 H 3.435986 2.146338 2.714992 4.051809 4.853636 15 S 2.765930 2.765903 3.902923 4.720192 4.720204 16 O 3.246847 3.246885 3.953150 4.524710 4.524677 17 O 3.879466 3.879435 5.127545 6.054784 6.054801 18 H 2.816479 2.177924 3.447356 4.611142 4.942255 19 H 2.177929 2.816494 4.249770 4.942270 4.611153 6 7 8 9 10 6 C 0.000000 7 C 2.469407 0.000000 8 C 3.753568 2.826614 0.000000 9 H 3.916943 4.621357 2.684230 0.000000 10 H 3.396477 5.304007 4.600952 2.494644 0.000000 11 H 2.137971 4.600939 5.304008 4.307888 2.463653 12 H 1.089893 2.684212 4.621352 5.006652 4.307889 13 H 2.714980 1.084003 3.887705 5.556108 5.915146 14 H 4.616606 3.887716 1.084006 2.486055 4.779094 15 S 3.902959 2.368363 2.368261 4.401527 5.687815 16 O 3.953083 3.214826 3.214868 4.447761 5.358592 17 O 5.127592 3.102794 3.102679 5.512300 7.033897 18 H 4.249759 2.711861 1.085891 3.696774 5.561165 19 H 3.447368 1.085886 2.711852 4.960216 6.025678 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.779079 2.486037 0.000000 14 H 5.915151 5.556108 4.931422 0.000000 15 S 5.687832 4.401583 2.969507 2.969401 0.000000 16 O 5.358542 4.447652 3.605205 3.605311 1.423915 17 O 7.033922 5.512376 3.575835 3.575694 1.425700 18 H 6.025664 4.960205 3.741785 1.796602 2.479452 19 H 5.561177 3.696783 1.796593 3.741779 2.479460 16 17 18 19 16 O 0.000000 17 O 2.567656 0.000000 18 H 3.678171 2.737371 0.000000 19 H 3.678082 2.737397 2.184597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656050 -0.729923 -0.645247 2 6 0 -0.656036 0.729950 -0.645209 3 6 0 -1.801652 1.413592 -0.058718 4 6 0 -2.852847 0.724011 0.446487 5 6 0 -2.852860 -0.723980 0.446459 6 6 0 -1.801684 -1.413563 -0.058777 7 6 0 0.485012 -1.413306 -0.990974 8 6 0 0.485071 1.413308 -0.990883 9 1 0 -1.783903 2.503340 -0.058855 10 1 0 -3.719596 1.231843 0.868312 11 1 0 -3.719618 -1.231810 0.868269 12 1 0 -1.783958 -2.503312 -0.058957 13 1 0 0.601292 -2.465713 -0.758636 14 1 0 0.601370 2.465709 -0.758515 15 16 0 1.810872 0.000015 0.370556 16 8 0 1.422023 -0.000154 1.740348 17 8 0 3.125693 0.000046 -0.180685 18 1 0 1.177507 1.092313 -1.763317 19 1 0 1.177515 -1.092284 -1.763329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051054 0.7010926 0.6546165 1|1| IMPERIAL COLLEGE-CHWS-120|FTS|RPM6|ZDO|C8H8O2S1|ST4215|24-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.65605,0.729 923,-0.645247|C,0.656036,-0.72995,-0.645209|C,1.801652,-1.413592,-0.05 8718|C,2.852847,-0.724011,0.446487|C,2.85286,0.72398,0.446459|C,1.8016 84,1.413563,-0.058777|C,-0.485012,1.413306,-0.990974|C,-0.485071,-1.41 3308,-0.990883|H,1.783903,-2.50334,-0.058855|H,3.719596,-1.231843,0.86 8312|H,3.719618,1.23181,0.868269|H,1.783958,2.503312,-0.058957|H,-0.60 1292,2.465713,-0.758636|H,-0.60137,-2.465709,-0.758515|S,-1.810872,-0. 000015,0.370556|O,-1.422023,0.000154,1.740348|O,-3.125693,-0.000046,-0 .180685|H,-1.177507,-1.092313,-1.763317|H,-1.177515,1.092284,-1.763329 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=3.146e-009|RMSF =1.579e-005|Dipole=1.268117,-0.0001715,-0.7681559|Polar=0.,0.,0.,0.,0. ,0.|PG=C01 [X(C8H8O2S1)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 16:10:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Cheletropic\chel_TS_optfreq2_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.65605,0.729923,-0.645247 C,0,0.656036,-0.72995,-0.645209 C,0,1.801652,-1.413592,-0.058718 C,0,2.852847,-0.724011,0.446487 C,0,2.85286,0.72398,0.446459 C,0,1.801684,1.413563,-0.058777 C,0,-0.485012,1.413306,-0.990974 C,0,-0.485071,-1.413308,-0.990883 H,0,1.783903,-2.50334,-0.058855 H,0,3.719596,-1.231843,0.868312 H,0,3.719618,1.23181,0.868269 H,0,1.783958,2.503312,-0.058957 H,0,-0.601292,2.465713,-0.758636 H,0,-0.60137,-2.465709,-0.758515 S,0,-1.810872,-0.000015,0.370556 O,0,-1.422023,0.000154,1.740348 O,0,-3.125693,-0.000046,-0.180685 H,0,-1.177507,-1.092313,-1.763317 H,0,-1.177515,1.092284,-1.763329 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3684 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3683 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4795 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9762 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8199 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3789 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9767 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8186 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3795 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4133 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1419 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.594 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6239 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7813 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6239 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4134 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1417 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1934 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3439 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.1558 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3339 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7806 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.193 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3465 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.1538 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.333 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.7808 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.276 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.5833 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.0988 calculate D2E/DX2 analytically ! ! A32 A(7,15,18) 67.9838 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5913 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.0975 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 67.985 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5938 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3062 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.2973 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4228 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4237 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2766 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7444 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7462 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5305 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0296 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.953 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9673 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.454 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -36.8092 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4212 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9345 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 153.8023 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4516 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5312 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0281 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9547 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.969 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.455 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 36.8156 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4187 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9327 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -153.7966 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4897 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.802 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.173 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7191 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7196 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4894 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5354 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8021 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.173 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4062 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.5472 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.6297 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,18) -77.1663 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4595 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -66.506 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3171 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,18) 157.7805 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4061 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -58.5372 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.6313 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 77.1657 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.46 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 66.5167 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3148 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -157.7804 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656050 0.729923 -0.645247 2 6 0 0.656036 -0.729950 -0.645209 3 6 0 1.801652 -1.413592 -0.058718 4 6 0 2.852847 -0.724011 0.446487 5 6 0 2.852860 0.723980 0.446459 6 6 0 1.801684 1.413563 -0.058777 7 6 0 -0.485012 1.413306 -0.990974 8 6 0 -0.485071 -1.413308 -0.990883 9 1 0 1.783903 -2.503340 -0.058855 10 1 0 3.719596 -1.231843 0.868312 11 1 0 3.719618 1.231810 0.868269 12 1 0 1.783958 2.503312 -0.058957 13 1 0 -0.601292 2.465713 -0.758636 14 1 0 -0.601370 -2.465709 -0.758515 15 16 0 -1.810872 -0.000015 0.370556 16 8 0 -1.422023 0.000154 1.740348 17 8 0 -3.125693 -0.000046 -0.180685 18 1 0 -1.177507 -1.092313 -1.763317 19 1 0 -1.177515 1.092284 -1.763329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500215 1.457317 0.000000 4 C 2.851618 2.453123 1.354904 0.000000 5 C 2.453127 2.851611 2.435047 1.447991 0.000000 6 C 1.457322 2.500212 2.827155 2.435048 1.354902 7 C 1.374250 2.452568 3.753570 4.216126 3.699023 8 C 2.452562 1.374261 2.469420 3.699035 4.216128 9 H 3.474176 2.181927 1.089893 2.136358 3.437093 10 H 3.940140 3.453700 2.137973 1.089534 2.180467 11 H 3.453704 3.940134 3.396476 2.180465 1.089534 12 H 2.181931 3.474174 3.916944 3.437093 2.136357 13 H 2.146330 3.435986 4.616604 4.853631 4.051796 14 H 3.435986 2.146338 2.714992 4.051809 4.853636 15 S 2.765930 2.765903 3.902923 4.720192 4.720204 16 O 3.246847 3.246885 3.953150 4.524710 4.524677 17 O 3.879466 3.879435 5.127545 6.054784 6.054801 18 H 2.816479 2.177924 3.447356 4.611142 4.942255 19 H 2.177929 2.816494 4.249770 4.942270 4.611153 6 7 8 9 10 6 C 0.000000 7 C 2.469407 0.000000 8 C 3.753568 2.826614 0.000000 9 H 3.916943 4.621357 2.684230 0.000000 10 H 3.396477 5.304007 4.600952 2.494644 0.000000 11 H 2.137971 4.600939 5.304008 4.307888 2.463653 12 H 1.089893 2.684212 4.621352 5.006652 4.307889 13 H 2.714980 1.084003 3.887705 5.556108 5.915146 14 H 4.616606 3.887716 1.084006 2.486055 4.779094 15 S 3.902959 2.368363 2.368261 4.401527 5.687815 16 O 3.953083 3.214826 3.214868 4.447761 5.358592 17 O 5.127592 3.102794 3.102679 5.512300 7.033897 18 H 4.249759 2.711861 1.085891 3.696774 5.561165 19 H 3.447368 1.085886 2.711852 4.960216 6.025678 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.779079 2.486037 0.000000 14 H 5.915151 5.556108 4.931422 0.000000 15 S 5.687832 4.401583 2.969507 2.969401 0.000000 16 O 5.358542 4.447652 3.605205 3.605311 1.423915 17 O 7.033922 5.512376 3.575835 3.575694 1.425700 18 H 6.025664 4.960205 3.741785 1.796602 2.479452 19 H 5.561177 3.696783 1.796593 3.741779 2.479460 16 17 18 19 16 O 0.000000 17 O 2.567656 0.000000 18 H 3.678171 2.737371 0.000000 19 H 3.678082 2.737397 2.184597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656050 -0.729923 -0.645247 2 6 0 -0.656036 0.729950 -0.645209 3 6 0 -1.801652 1.413592 -0.058718 4 6 0 -2.852847 0.724011 0.446487 5 6 0 -2.852860 -0.723980 0.446459 6 6 0 -1.801684 -1.413563 -0.058777 7 6 0 0.485012 -1.413306 -0.990974 8 6 0 0.485071 1.413308 -0.990883 9 1 0 -1.783903 2.503340 -0.058855 10 1 0 -3.719596 1.231843 0.868312 11 1 0 -3.719618 -1.231810 0.868269 12 1 0 -1.783958 -2.503312 -0.058957 13 1 0 0.601292 -2.465713 -0.758636 14 1 0 0.601370 2.465709 -0.758515 15 16 0 1.810872 0.000015 0.370556 16 8 0 1.422023 -0.000154 1.740348 17 8 0 3.125693 0.000046 -0.180685 18 1 0 1.177507 1.092313 -1.763317 19 1 0 1.177515 -1.092284 -1.763329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051054 0.7010926 0.6546165 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239755023357 -1.379354558853 -1.219340118066 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239728737768 1.379405599943 -1.219268308473 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404629311100 2.671301619022 -0.110960939071 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391099892785 1.368182259755 0.843738151894 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391124290035 -1.368124173130 0.843685239562 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404689452000 -2.671247066200 -0.111072432913 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916539737135 -2.670761139397 -1.872669464810 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916650900704 2.670765203991 -1.872497499732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371088689298 4.730626894956 -0.111219831551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029018188075 2.327845559996 1.640871877898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029059474186 -2.327783896468 1.640790619674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371192039237 -4.730574227714 -0.111412583617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.136277214835 -4.659522136142 -1.433614274548 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 1.136424037266 4.659514889554 -1.433385617686 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 S15 Shell 15 SPD 6 bf 39 - 47 3.422051862545 0.000028643378 0.700249356898 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 O16 Shell 16 SP 6 bf 48 - 51 2.687233745518 -0.000290765773 3.288781095915 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 O17 Shell 17 SP 6 bf 52 - 55 5.906703466308 0.000087378517 -0.341445166320 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.225165342761 2.064172644872 -3.332186215462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.225180715828 -2.064117395851 -3.332208892175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7077979801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Cheletropic\chel_TS_optfreq2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400171371808E-02 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.42D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.98D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.79D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.88D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.40D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.02D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39892 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04671 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28957 0.29299 Alpha virt. eigenvalues -- 0.30126 0.30216 0.33746 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06063 0.41302 -0.05957 -0.25032 -0.30074 2 1PX 0.02542 -0.02947 0.00345 -0.18554 0.00027 3 1PY 0.01003 0.06033 -0.00581 -0.02706 0.20440 4 1PZ 0.00349 0.03334 0.00417 0.06585 -0.01896 5 2 C 1S 0.06063 0.41301 -0.05958 -0.25031 0.30074 6 1PX 0.02542 -0.02947 0.00345 -0.18554 -0.00026 7 1PY -0.01003 -0.06033 0.00580 0.02706 0.20440 8 1PZ 0.00349 0.03333 0.00417 0.06585 0.01897 9 3 C 1S 0.01805 0.32676 -0.04898 0.17461 0.38233 10 1PX 0.00965 0.01726 0.00022 -0.15221 0.03734 11 1PY -0.00712 -0.11650 0.01663 -0.06354 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06944 -0.01755 13 4 C 1S 0.00847 0.29621 -0.04779 0.38777 0.17279 14 1PX 0.00569 0.09897 -0.01416 0.03796 0.07633 15 1PY -0.00161 -0.04477 0.00722 -0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03666 17 5 C 1S 0.00847 0.29621 -0.04779 0.38776 -0.17279 18 1PX 0.00569 0.09898 -0.01416 0.03796 -0.07632 19 1PY 0.00161 0.04477 -0.00722 0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 21 6 C 1S 0.01805 0.32676 -0.04898 0.17460 -0.38233 22 1PX 0.00965 0.01726 0.00022 -0.15221 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0.01224 24 1PZ 0.07695 0.07984 -0.01354 0.13104 0.01560 25 7 C 1S -0.35976 0.28081 -0.16839 0.24345 -0.08820 26 1PX 0.03078 0.10638 -0.06140 0.20053 0.06997 27 1PY 0.00313 -0.01004 0.17414 -0.06883 0.05492 28 1PZ -0.00224 -0.04935 0.01184 -0.08767 0.04774 29 8 C 1S 0.35976 0.28080 -0.16839 -0.24340 -0.08832 30 1PX -0.03078 0.10638 -0.06141 -0.20055 0.06988 31 1PY 0.00313 0.01004 -0.17414 -0.06881 -0.05496 32 1PZ 0.00223 -0.04935 0.01183 0.08764 0.04780 33 9 H 1S -0.11676 -0.07305 -0.24977 0.06685 0.00928 34 10 H 1S -0.13797 0.18817 0.05353 -0.19399 -0.04001 35 11 H 1S 0.13798 0.18816 0.05353 0.19401 -0.03991 36 12 H 1S 0.11676 -0.07306 -0.24977 -0.06686 0.00925 37 13 H 1S -0.16439 0.13490 -0.18091 0.15852 -0.06261 38 14 H 1S 0.16440 0.13490 -0.18091 -0.15849 -0.06270 39 15 S 1S 0.00001 0.09473 -0.00693 -0.00013 0.50450 40 1PX -0.00001 -0.08005 -0.00410 0.00002 -0.06769 41 1PY 0.06993 0.00001 0.00000 -0.09157 -0.00001 42 1PZ 0.00000 -0.07199 0.00407 0.00001 -0.05749 43 1D 0 0.00000 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1.13338 30 1PX 1.05872 31 1PY 1.13171 32 1PZ 1.08874 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.83412 39 15 S 1S 1.80202 40 1PX 0.81617 41 1PY 0.75529 42 1PZ 0.80755 43 1D 0 0.10739 44 1D+1 0.20235 45 1D-1 0.05506 46 1D+2 0.06770 47 1D-2 0.04648 48 16 O 1S 1.87480 49 1PX 1.66805 50 1PY 1.63607 51 1PZ 1.46489 52 17 O 1S 1.87419 53 1PX 1.51531 54 1PY 1.64431 55 1PZ 1.63897 56 18 H 1S 0.82429 57 19 H 1S 0.82429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948745 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172178 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172185 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 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0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834119 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834122 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.660010 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643804 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824293 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824294 Mulliken charges: 1 1 C 0.051255 2 C 0.051217 3 C -0.172178 4 C -0.125510 5 C -0.125504 6 C -0.172185 7 C -0.412569 8 C -0.412545 9 H 0.155487 10 H 0.150228 11 H 0.150228 12 H 0.155489 13 H 0.165881 14 H 0.165878 15 S 1.339990 16 O -0.643804 17 O -0.672771 18 H 0.175707 19 H 0.175706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051255 2 C 0.051217 3 C -0.016691 4 C 0.024718 5 C 0.024724 6 C -0.016697 7 C -0.070981 8 C -0.070960 15 S 1.339990 16 O -0.643804 17 O -0.672771 APT charges: 1 1 C -0.081720 2 C -0.081841 3 C -0.166536 4 C -0.161524 5 C -0.161488 6 C -0.166561 7 C -0.265112 8 C -0.265029 9 H 0.179002 10 H 0.190461 11 H 0.190459 12 H 0.179006 13 H 0.220311 14 H 0.220310 15 S 1.671214 16 O -0.792216 17 O -0.955476 18 H 0.123336 19 H 0.123340 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081720 2 C -0.081841 3 C 0.012466 4 C 0.028937 5 C 0.028971 6 C 0.012445 7 C 0.078539 8 C 0.078618 15 S 1.671214 16 O -0.792216 17 O -0.955476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2232 Y= 0.0004 Z= -1.9525 Tot= 3.7685 N-N= 3.377077979801D+02 E-N=-6.035147026904D+02 KE=-3.434116410997D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179085 -0.911267 2 O -1.109514 -1.101024 3 O -1.091803 -0.871283 4 O -1.031667 -1.024888 5 O -0.997341 -1.002869 6 O -0.910151 -0.910249 7 O -0.858959 -0.859468 8 O -0.782180 -0.777059 9 O -0.736728 -0.735604 10 O -0.731243 -0.607847 11 O -0.640869 -0.624417 12 O -0.619890 -0.575836 13 O -0.601202 -0.606874 14 O -0.554938 -0.472056 15 O -0.552544 -0.403007 16 O -0.541591 -0.426846 17 O -0.537177 -0.519990 18 O -0.532713 -0.426714 19 O -0.521921 -0.533821 20 O -0.512247 -0.481289 21 O -0.481920 -0.442149 22 O -0.466788 -0.448288 23 O -0.443616 -0.438851 24 O -0.435129 -0.269254 25 O -0.431649 -0.268673 26 O -0.415207 -0.381851 27 O -0.398915 -0.404894 28 O -0.329454 -0.291594 29 O -0.329422 -0.352620 30 V -0.054832 -0.293553 31 V -0.015579 -0.176763 32 V 0.016257 -0.263508 33 V 0.027779 -0.230631 34 V 0.046714 -0.097479 35 V 0.082050 -0.238587 36 V 0.102061 -0.037300 37 V 0.130762 -0.214241 38 V 0.134059 -0.206940 39 V 0.148546 -0.229279 40 V 0.159649 -0.195994 41 V 0.169943 -0.217910 42 V 0.175805 -0.197582 43 V 0.183567 -0.207581 44 V 0.196624 -0.235355 45 V 0.197517 -0.222734 46 V 0.201921 -0.240595 47 V 0.204241 -0.244138 48 V 0.208174 -0.268422 49 V 0.213878 -0.230369 50 V 0.215099 -0.230320 51 V 0.215315 -0.232405 52 V 0.220599 -0.224986 53 V 0.289570 -0.077327 54 V 0.292985 -0.123734 55 V 0.301258 -0.085637 56 V 0.302164 -0.106757 57 V 0.337460 -0.036250 Total kinetic energy from orbitals=-3.434116410997D+01 Exact polarizability: 160.744 0.004 107.377 -19.786 0.001 61.755 Approx polarizability: 131.033 0.002 83.319 -27.307 -0.001 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -485.8646 -2.7882 -1.8349 -0.1526 -0.0181 0.6629 Low frequencies --- 1.7199 73.5994 77.6489 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2159582 77.7777535 29.4629349 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 -- -485.8646 73.5994 77.6489 Red. masses -- 5.9689 7.6315 6.2037 Frc consts -- 0.8302 0.0244 0.0220 IR Inten -- 10.1215 3.4676 1.6020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 4 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 6 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 7 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 8 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 9 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 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 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 12 1 0.02 0.02 -0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 13 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 14 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 18 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 19 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 4 5 6 A A A Frequencies -- 97.9045 149.8399 165.2977 Red. masses -- 6.5292 10.1588 4.0990 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4851 4.9819 16.5816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 2 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 3 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 4 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 5 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 6 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 7 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 8 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 9 1 0.28 -0.01 0.16 0.03 0.00 -0.21 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 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 12 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 14 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 18 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 19 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 7 8 9 A A A Frequencies -- 227.5590 241.2940 287.6094 Red. masses -- 5.2901 13.1861 3.8470 Frc consts -- 0.1614 0.4523 0.1875 IR Inten -- 5.2516 83.6246 24.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 2 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 3 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 6 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 7 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 8 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 9 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 13 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 14 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 17 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 18 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 19 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 10 11 12 A A A Frequencies -- 366.1363 410.2243 442.4752 Red. masses -- 3.6329 2.5418 2.6368 Frc consts -- 0.2869 0.2520 0.3042 IR Inten -- 43.4773 0.5068 0.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 2 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 3 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 4 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 5 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 6 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 7 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 8 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 9 1 -0.10 0.02 -0.12 -0.12 0.02 0.15 -0.20 0.01 -0.14 10 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 11 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 12 1 -0.10 -0.02 -0.12 0.12 0.02 -0.15 0.20 0.01 0.14 13 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 14 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 15 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 19 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 13 14 15 A A A Frequencies -- 449.2266 486.3075 558.3595 Red. masses -- 2.9820 4.8313 6.7790 Frc consts -- 0.3546 0.6732 1.2452 IR Inten -- 47.0696 0.3601 1.1510 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 4 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 8 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 10 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 12 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 13 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 14 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 19 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 16 17 18 A A A Frequencies -- 708.2400 729.3197 741.2251 Red. masses -- 3.1346 1.1332 1.0748 Frc consts -- 0.9264 0.3551 0.3479 IR Inten -- 0.0284 3.3481 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 8 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 9 1 0.20 0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 11 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 12 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 0.02 -0.06 -0.17 0.19 0.10 0.38 0.22 0.13 0.45 14 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.16 0.06 0.12 -0.27 0.15 -0.31 0.28 -0.17 0.34 19 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0100 820.6227 859.5025 Red. masses -- 1.2593 5.6168 2.7393 Frc consts -- 0.4904 2.2286 1.1923 IR Inten -- 73.9579 2.3856 6.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 3 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 4 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 5 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 6 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 13 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 14 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 19 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 22 23 24 A A A Frequencies -- 894.3094 944.5485 955.8807 Red. masses -- 1.4651 1.5137 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1294 5.6555 7.1830 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 0.01 0.01 0.04 0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 3 6 0.03 0.03 0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 4 6 0.03 -0.01 0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 5 6 -0.03 -0.01 -0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 6 6 -0.03 0.03 -0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 7 6 -0.01 -0.03 0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 8 6 0.01 -0.03 -0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 9 1 -0.27 0.03 -0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 10 1 -0.16 -0.03 -0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 11 1 0.16 -0.03 0.31 0.04 0.04 0.22 0.02 0.14 0.20 12 1 0.27 0.03 0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.11 13 1 0.11 -0.02 -0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 14 1 -0.11 -0.02 0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.14 0.08 0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 19 1 -0.14 0.08 -0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 25 26 27 A A A Frequencies -- 956.6865 976.2193 985.6465 Red. masses -- 1.6686 2.9102 1.6946 Frc consts -- 0.8998 1.6341 0.9700 IR Inten -- 21.2403 194.9933 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 -0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 0.05 -0.01 0.08 4 6 0.02 0.01 0.07 0.02 0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 -0.01 0.07 0.02 -0.01 0.04 0.06 0.00 0.13 6 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 -0.05 -0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 0.01 0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 -0.01 0.01 0.01 9 1 0.17 0.03 0.43 0.19 -0.01 0.30 -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 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 -0.26 0.03 -0.51 12 1 0.17 -0.03 0.43 0.19 0.01 0.30 0.15 -0.01 0.33 13 1 -0.18 -0.05 -0.07 0.02 0.15 0.39 -0.06 0.00 0.02 14 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 0.06 0.00 -0.02 15 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 17 8 0.07 0.00 -0.04 -0.19 0.00 0.10 0.00 0.00 0.00 18 1 -0.03 0.22 -0.16 0.25 0.06 0.17 -0.02 -0.07 0.03 19 1 -0.03 -0.21 -0.16 0.25 -0.06 0.17 0.02 -0.07 -0.03 28 29 30 A A A Frequencies -- 1025.1827 1049.1230 1103.5272 Red. masses -- 1.7290 1.1967 1.8017 Frc consts -- 1.0706 0.7761 1.2927 IR Inten -- 38.2005 2.1944 3.3030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 3 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 0.03 6 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 7 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 10 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 11 1 -0.02 0.05 0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 12 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 13 1 -0.25 -0.14 -0.36 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 14 1 -0.25 0.14 -0.35 0.29 -0.11 0.31 0.04 0.01 -0.03 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 19 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0168 1193.3657 1223.2437 Red. masses -- 1.3488 1.0583 17.7476 Frc consts -- 1.0786 0.8880 15.6465 IR Inten -- 11.2448 1.5646 220.8419 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 2 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 8 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 9 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 10 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 11 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 12 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 14 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 18 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 19 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8203 1304.7214 1314.1490 Red. masses -- 1.3218 1.1457 1.1767 Frc consts -- 1.2537 1.1491 1.1973 IR Inten -- 0.0140 13.4068 55.9529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 3 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 5 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 7 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 8 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 9 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 11 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 12 1 0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 13 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 14 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 19 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7662 1381.9639 1449.3307 Red. masses -- 2.0050 1.9509 6.6489 Frc consts -- 2.1681 2.1952 8.2287 IR Inten -- 0.1099 1.8919 28.9423 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.04 0.05 0.07 -0.02 0.17 0.36 -0.08 2 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 0.17 -0.36 -0.08 3 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 -0.19 0.11 0.10 4 6 0.04 0.07 -0.02 -0.02 0.15 0.01 0.03 -0.17 -0.02 5 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 0.03 0.17 -0.02 6 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 -0.19 -0.11 0.10 7 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 -0.04 -0.02 0.02 8 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 -0.04 0.02 0.02 9 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 0.22 0.31 -0.11 11 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 0.22 -0.31 -0.11 12 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 0.26 0.03 -0.10 14 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 0.26 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 0.02 0.01 0.21 -0.01 -0.02 -0.07 0.02 19 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 -0.02 0.07 0.02 40 41 42 A A A Frequencies -- 1532.6196 1640.6996 1652.1124 Red. masses -- 7.0221 9.5790 9.8629 Frc consts -- 9.7181 15.1925 15.8611 IR Inten -- 73.2030 3.5632 2.3252 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.07 -0.05 2 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.14 0.06 -0.05 3 6 -0.16 -0.05 0.07 0.00 -0.05 0.01 0.29 0.21 -0.14 4 6 0.08 0.02 -0.04 0.09 0.05 -0.04 -0.28 -0.32 0.14 5 6 0.08 -0.03 -0.04 -0.08 0.05 0.04 -0.28 0.32 0.14 6 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 7 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 8 6 -0.17 -0.19 0.11 0.31 0.19 -0.11 -0.13 -0.07 0.05 9 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 10 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 11 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 12 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 13 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 14 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.06 -0.03 15 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 19 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.3115 2698.7297 2702.1321 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8933 4.6943 4.7117 IR Inten -- 0.4876 17.2374 90.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.01 -0.03 -0.04 0.04 -0.03 -0.04 0.04 8 6 0.01 0.02 -0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 9 1 -0.08 0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.03 0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 -0.03 0.00 13 1 0.01 0.02 0.00 -0.07 0.36 -0.07 -0.07 0.38 -0.07 14 1 -0.01 0.02 0.00 0.07 0.36 0.07 -0.07 -0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.39 0.15 0.42 0.38 -0.14 -0.41 19 1 -0.01 0.00 -0.02 0.39 0.15 -0.42 0.38 0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0338 2748.4163 2753.7084 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5373 53.1196 58.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 14 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 19 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0099 2761.6543 2770.5858 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1478 249.4760 21.1274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 8 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 9 1 0.00 0.15 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 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 13 1 -0.07 0.55 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 14 1 0.07 0.56 0.12 0.03 0.22 0.05 -0.06 -0.52 -0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 19 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.072992574.183612756.94437 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00001 Z 0.02126 -0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00511 0.70109 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345403.3 (Joules/Mol) 82.55336 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.89 111.72 140.86 215.59 237.83 (Kelvin) 327.41 347.17 413.81 526.79 590.22 636.62 646.34 699.69 803.35 1019.00 1049.33 1066.46 1169.74 1180.69 1236.63 1286.71 1358.99 1375.30 1376.46 1404.56 1418.12 1475.01 1509.45 1587.73 1676.20 1716.98 1759.97 1825.55 1877.20 1890.76 1949.20 1988.34 2085.26 2205.10 2360.60 2377.02 2488.09 3882.87 3887.76 3948.05 3954.35 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131557 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095056 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099058 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.373 29.286 Vibration 1 0.599 1.966 4.055 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.496 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.189400D-43 -43.722621 -100.675056 Total V=0 0.615661D+17 16.789341 38.658887 Vib (Bot) 0.244538D-57 -57.611654 -132.655736 Vib (Bot) 1 0.280083D+01 0.447287 1.029917 Vib (Bot) 2 0.265319D+01 0.423769 0.975764 Vib (Bot) 3 0.209704D+01 0.321607 0.740528 Vib (Bot) 4 0.135330D+01 0.131394 0.302546 Vib (Bot) 5 0.122102D+01 0.086722 0.199684 Vib (Bot) 6 0.866447D+00 -0.062258 -0.143355 Vib (Bot) 7 0.812142D+00 -0.090368 -0.208080 Vib (Bot) 8 0.665770D+00 -0.176676 -0.406810 Vib (Bot) 9 0.498551D+00 -0.302291 -0.696050 Vib (Bot) 10 0.431209D+00 -0.365312 -0.841162 Vib (Bot) 11 0.389920D+00 -0.409024 -0.941813 Vib (Bot) 12 0.381978D+00 -0.417961 -0.962391 Vib (Bot) 13 0.342046D+00 -0.465916 -1.072811 Vib (Bot) 14 0.278800D+00 -0.554707 -1.277260 Vib (V=0) 0.794892D+03 2.900308 6.678207 Vib (V=0) 1 0.334511D+01 0.524411 1.207500 Vib (V=0) 2 0.319989D+01 0.505136 1.163118 Vib (V=0) 3 0.265583D+01 0.424200 0.976756 Vib (V=0) 4 0.194271D+01 0.288409 0.664086 Vib (V=0) 5 0.181943D+01 0.259934 0.598521 Vib (V=0) 6 0.150037D+01 0.176197 0.405708 Vib (V=0) 7 0.145372D+01 0.162480 0.374123 Vib (V=0) 8 0.133262D+01 0.124705 0.287144 Vib (V=0) 9 0.120608D+01 0.081377 0.187378 Vib (V=0) 10 0.116026D+01 0.064555 0.148643 Vib (V=0) 11 0.113406D+01 0.054638 0.125808 Vib (V=0) 12 0.112921D+01 0.052775 0.121520 Vib (V=0) 13 0.110580D+01 0.043677 0.100570 Vib (V=0) 14 0.107248D+01 0.030388 0.069971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904730D+06 5.956519 13.715392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025549 0.000024084 -0.000012641 2 6 -0.000033182 -0.000026196 -0.000014130 3 6 0.000012621 -0.000002010 0.000012311 4 6 -0.000006361 -0.000013810 -0.000002089 5 6 -0.000004670 0.000012879 -0.000001445 6 6 0.000011361 0.000002693 0.000011111 7 6 0.000047845 0.000002287 -0.000024919 8 6 0.000058032 -0.000002632 -0.000027884 9 1 0.000000163 -0.000000247 -0.000000157 10 1 0.000000465 -0.000000079 -0.000000259 11 1 0.000000454 0.000000193 -0.000000209 12 1 0.000000151 0.000000022 -0.000000157 13 1 -0.000003107 -0.000001276 0.000000790 14 1 -0.000004017 0.000002882 0.000001925 15 16 -0.000036666 0.000004071 0.000030878 16 8 0.000001646 -0.000002078 0.000005132 17 8 -0.000005754 -0.000000596 0.000000302 18 1 -0.000007294 0.000002666 0.000012018 19 1 -0.000006138 -0.000002854 0.000009422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058032 RMS 0.000015788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028605 RMS 0.000006408 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 --- -0.04089 0.00609 0.00667 0.00730 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01654 0.01702 Eigenvalues --- 0.01806 0.01998 0.02111 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03281 0.03589 Eigenvalues --- 0.03693 0.04566 0.06615 0.07903 0.10307 Eigenvalues --- 0.10511 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15920 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35686 0.38931 0.42780 Eigenvalues --- 0.49751 0.52281 0.55787 0.59531 0.63734 Eigenvalues --- 0.70389 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52910 -0.52906 0.29152 -0.29151 0.24289 D14 R21 R22 A29 R5 1 -0.24288 -0.11460 -0.11460 0.10807 0.09866 Angle between quadratic step and forces= 118.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012414 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00002 0.00000 -0.00006 -0.00006 2.75870 R2 2.75394 0.00001 0.00000 -0.00003 -0.00003 2.75391 R3 2.59696 -0.00002 0.00000 0.00007 0.00007 2.59703 R4 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R5 2.59698 -0.00003 0.00000 0.00005 0.00005 2.59703 R6 2.56040 -0.00001 0.00000 0.00002 0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00000 0.00000 0.00002 0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47556 0.00003 0.00000 -0.00072 -0.00072 4.47484 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47537 0.00003 0.00000 -0.00053 -0.00053 4.47484 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69081 0.00001 0.00000 0.00004 0.00004 2.69085 R20 2.69418 0.00001 0.00000 0.00003 0.00003 2.69421 R21 4.68548 0.00000 0.00000 -0.00022 -0.00022 4.68526 R22 4.68550 0.00000 0.00000 -0.00024 -0.00024 4.68526 A1 2.05907 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09125 0.00000 0.00000 -0.00011 -0.00011 2.09115 A3 2.11846 0.00000 0.00000 0.00005 0.00005 2.11851 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09123 0.00000 0.00000 -0.00008 -0.00008 2.09115 A6 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11521 A20 1.59425 0.00001 0.00000 0.00015 0.00015 1.59440 A21 2.16693 0.00001 0.00000 -0.00003 -0.00003 2.16689 A22 1.97805 -0.00001 0.00000 -0.00016 -0.00016 1.97789 A23 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59430 0.00001 0.00000 0.00011 0.00011 1.59440 A26 2.16689 0.00001 0.00000 0.00000 0.00000 2.16689 A27 1.97803 -0.00001 0.00000 -0.00015 -0.00015 1.97789 A28 1.95094 0.00000 0.00000 -0.00003 -0.00003 1.95092 A29 1.27891 -0.00001 0.00000 0.00009 0.00009 1.27900 A30 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A31 1.86923 0.00000 0.00000 0.00018 0.00018 1.86940 A32 1.18654 -0.00001 0.00000 0.00008 0.00008 1.18662 A33 1.98254 0.00000 0.00000 -0.00013 -0.00013 1.98242 A34 1.86920 0.00000 0.00000 0.00020 0.00020 1.86940 A35 1.18656 -0.00001 0.00000 0.00006 0.00006 1.18662 A36 2.24439 0.00000 0.00000 -0.00020 -0.00020 2.24419 A37 2.43135 0.00000 0.00000 -0.00010 -0.00010 2.43125 A38 2.43120 0.00000 0.00000 0.00006 0.00006 2.43125 A39 1.47346 0.00000 0.00000 0.00020 0.00020 1.47366 A40 1.47347 0.00000 0.00000 0.00019 0.00019 1.47366 A41 0.91240 0.00000 0.00000 0.00003 0.00003 0.91243 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96260 0.00000 0.00000 -0.00016 -0.00016 2.96244 D3 -2.96263 0.00000 0.00000 0.00019 0.00019 -2.96244 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98503 0.00000 0.00000 -0.00020 -0.00020 2.98483 D8 -0.17371 0.00000 0.00000 -0.00021 -0.00021 -0.17392 D9 2.86177 0.00000 0.00000 -0.00020 -0.00020 2.86157 D10 0.79332 0.00000 0.00000 -0.00010 -0.00010 0.79322 D11 -0.64244 0.00001 0.00000 -0.00046 -0.00046 -0.64290 D12 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D13 -2.16307 0.00000 0.00000 0.00009 0.00009 -2.16298 D14 2.68436 0.00001 0.00000 -0.00027 -0.00027 2.68408 D15 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98500 0.00000 0.00000 0.00017 0.00017 -2.98483 D18 0.17374 0.00000 0.00000 0.00018 0.00018 0.17392 D19 -2.86180 0.00000 0.00000 0.00023 0.00023 -2.86157 D20 -0.79334 0.00000 0.00000 0.00012 0.00012 -0.79322 D21 0.64255 -0.00001 0.00000 0.00035 0.00035 0.64290 D22 0.09457 0.00000 0.00000 0.00005 0.00005 0.09463 D23 2.16303 0.00000 0.00000 -0.00006 -0.00006 2.16298 D24 -2.68426 -0.00001 0.00000 0.00018 0.00018 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 -0.00001 -0.00001 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 1.02184 0.00000 0.00000 -0.00009 -0.00009 1.02176 D39 -2.68134 0.00000 0.00000 -0.00017 -0.00017 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00001 0.00001 -3.06233 D42 -1.16075 0.00000 0.00000 -0.00010 -0.00010 -1.16084 D43 1.41925 0.00000 0.00000 -0.00018 -0.00018 1.41907 D44 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D45 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D46 -1.02167 0.00000 0.00000 -0.00009 -0.00009 -1.02176 D47 2.68137 0.00000 0.00000 0.00014 0.00014 2.68151 D48 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16094 0.00000 0.00000 -0.00009 -0.00009 1.16084 D51 -1.41921 0.00000 0.00000 0.00014 0.00014 -1.41907 D52 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy= 2.405272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3684 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4795 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9762 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8199 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9767 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8186 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3795 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4133 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1419 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7813 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4134 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1417 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1934 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3439 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1558 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3339 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7806 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.193 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3465 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.333 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7808 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.276 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5833 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.0988 -DE/DX = 0.0 ! ! A32 A(7,15,18) 67.9838 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5913 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.0975 -DE/DX = 0.0 ! ! A35 A(8,15,19) 67.985 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5938 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3062 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.2973 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4228 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4237 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2766 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7462 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5305 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0296 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.953 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9673 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.454 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.8092 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4212 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9345 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.8023 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4516 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5312 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0281 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9547 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.969 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.455 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.8156 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4187 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9327 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.7966 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4897 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.802 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7191 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7196 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4894 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5354 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8021 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.173 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4062 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.5472 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6297 -DE/DX = 0.0 ! ! D40 D(1,7,15,18) -77.1663 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4595 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.506 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3171 -DE/DX = 0.0 ! ! D44 D(13,7,15,18) 157.7805 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4061 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5372 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.6313 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 77.1657 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.46 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5167 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3148 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 16:11:03 2017.