Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11880. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\e3\3cheleTSpm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 1.80109 1.41416 -0.04991 C 0.65373 0.73885 -0.64989 C 0.65023 -0.72666 -0.65965 C 1.79366 -1.4156 -0.06812 C 2.8397 -0.73202 0.45102 C 2.84353 0.71851 0.46027 H 1.78693 2.50404 -0.04481 H 1.77374 -2.50538 -0.07679 H 3.702 -1.24304 0.87816 H 3.70857 1.21947 0.89376 C -0.48065 -1.40602 -1.02252 H -1.19373 -1.0627 -1.76584 H -0.59409 -2.46464 -0.81778 C -0.47304 1.42889 -1.00372 H -1.19106 1.09788 -1.74754 H -0.58139 2.48509 -0.78473 S -1.80965 -0.00239 0.3837 O -1.40843 -0.01828 1.74865 O -3.11984 0.00413 -0.17597 Add virtual bond connecting atoms S17 and C11 Dist= 4.52D+00. Add virtual bond connecting atoms S17 and H12 Dist= 4.68D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H15 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3531 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4655 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3678 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4601 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3682 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3531 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4506 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3904 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4747 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0855 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.4 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.477 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4228 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4247 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4983 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0085 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4871 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8432 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.3471 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.0511 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8561 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.0162 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.3604 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4961 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.0139 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4839 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6409 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.6861 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.6726 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6413 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.6871 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6711 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.5686 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 121.4135 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 90.6852 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.6724 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 113.8337 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 124.6315 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 121.4378 calculate D2E/DX2 analytically ! ! A26 A(2,14,17) 90.4802 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.6777 calculate D2E/DX2 analytically ! ! A28 A(16,14,17) 114.1166 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 72.5705 calculate D2E/DX2 analytically ! ! A30 A(11,17,15) 67.4069 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.6423 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 106.4325 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.3425 calculate D2E/DX2 analytically ! ! A34 A(12,17,15) 51.7424 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 139.317 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 83.6636 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 113.8407 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 106.3993 calculate D2E/DX2 analytically ! ! A39 A(15,17,18) 139.462 calculate D2E/DX2 analytically ! ! A40 A(15,17,19) 83.6636 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 129.5113 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2273 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.252 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6571 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -9.6324 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2858 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.9729 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6382 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1031 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0385 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 170.1434 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -170.1206 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.0157 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 156.9466 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -4.5618 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) -123.5109 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -33.2459 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 165.2457 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) 46.2965 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.2826 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.6021 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -171.2474 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 9.6373 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 33.5976 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -165.2606 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -46.5215 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -156.6513 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 4.4905 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 123.2296 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 1.2936 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.9636 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.6307 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.1122 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0086 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.76 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.7443 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0071 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) 51.067 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,15) 77.8581 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,18) -57.9001 calculate D2E/DX2 analytically ! ! D40 D(3,11,17,19) 153.5369 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,14) 176.1755 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,15) -157.0334 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) 67.2084 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -81.3546 calculate D2E/DX2 analytically ! ! D45 D(2,14,17,11) -51.0666 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,12) -77.9114 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) 57.6449 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) -153.5805 calculate D2E/DX2 analytically ! ! D49 D(16,14,17,11) -176.1819 calculate D2E/DX2 analytically ! ! D50 D(16,14,17,12) 156.9733 calculate D2E/DX2 analytically ! ! D51 D(16,14,17,18) -67.4704 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,19) 81.3042 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 1.801087 1.414161 -0.049909 2 6 0 0.653733 0.738849 -0.649887 3 6 0 0.650230 -0.726664 -0.659646 4 6 0 1.793660 -1.415600 -0.068120 5 6 0 2.839703 -0.732017 0.451022 6 6 0 2.843533 0.718512 0.460268 7 1 0 1.786930 2.504040 -0.044813 8 1 0 1.773740 -2.505375 -0.076788 9 1 0 3.702004 -1.243044 0.878163 10 1 0 3.708571 1.219467 0.893758 11 6 0 -0.480645 -1.406016 -1.022517 12 1 0 -1.193732 -1.062699 -1.765837 13 1 0 -0.594093 -2.464637 -0.817779 14 6 0 -0.473041 1.428888 -1.003716 15 1 0 -1.191062 1.097881 -1.747538 16 1 0 -0.581385 2.485091 -0.784734 17 16 0 -1.809652 -0.002392 0.383695 18 8 0 -1.408425 -0.018276 1.748651 19 8 0 -3.119837 0.004134 -0.175967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460288 0.000000 3 C 2.505870 1.465550 0.000000 4 C 2.829829 2.505900 1.460126 0.000000 5 C 2.436336 2.855506 2.455077 1.353145 0.000000 6 C 1.353108 2.455215 2.855402 2.436362 1.450564 7 H 1.089983 2.183151 3.479591 3.919715 3.438931 8 H 3.919724 3.479633 2.183074 1.089992 2.135336 9 H 3.396401 3.943956 3.456129 2.137055 1.089569 10 H 2.137033 3.456280 3.943848 3.396420 2.181567 11 C 3.755751 2.454814 1.368237 2.466461 3.694632 12 H 4.248316 2.811414 2.176413 3.454170 4.614370 13 H 4.622941 3.442031 2.143338 2.713638 4.050035 14 C 2.466095 1.367833 2.454898 3.755581 4.214267 15 H 3.454697 2.176467 2.811197 4.248129 4.942596 16 H 2.713491 2.143143 3.442077 4.622744 4.855998 17 S 3.902829 2.772363 2.768420 3.896813 4.706739 18 O 3.948121 3.252494 3.246501 3.937832 4.498873 19 O 5.120504 3.873530 3.870583 5.115636 6.037479 6 7 8 9 10 6 C 0.000000 7 H 2.135328 0.000000 8 H 3.438944 5.009534 0.000000 9 H 2.181584 4.308136 2.494717 0.000000 10 H 1.089569 2.494744 4.308129 2.462569 0.000000 11 C 4.214550 4.624537 2.680531 4.597140 5.302339 12 H 4.942445 4.956601 3.706763 5.567000 6.026135 13 H 4.856245 5.563677 2.481403 4.777547 5.917339 14 C 3.694259 2.680096 4.624462 5.302046 4.596754 15 H 4.614790 3.707424 4.956300 6.026303 5.567552 16 H 4.049802 2.481282 5.563502 5.917063 4.777328 17 S 4.709320 4.404682 4.395187 5.671161 5.674847 18 O 4.503547 4.448470 4.432162 5.326752 5.333526 19 O 6.039612 5.508457 5.500415 7.014568 7.017728 11 12 13 14 15 11 C 0.000000 12 H 1.085764 0.000000 13 H 1.084189 1.795497 0.000000 14 C 2.834977 2.703374 3.899841 0.000000 15 H 2.701823 2.160659 3.729927 1.085537 0.000000 16 H 3.899667 3.731534 4.949855 1.084092 1.795285 17 S 2.390367 2.474691 2.997294 2.400000 2.476976 18 O 3.235115 3.672675 3.637909 3.247268 3.676464 19 O 3.109743 2.715824 3.589726 3.117791 2.717773 16 17 18 19 16 H 0.000000 17 S 3.010222 0.000000 18 O 3.656348 1.422793 0.000000 19 O 3.601317 1.424728 2.575575 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 1.801087 1.414161 -0.049909 2 6 0 0.653733 0.738849 -0.649887 3 6 0 0.650230 -0.726664 -0.659646 4 6 0 1.793660 -1.415600 -0.068120 5 6 0 2.839703 -0.732017 0.451022 6 6 0 2.843533 0.718512 0.460268 7 1 0 1.786930 2.504040 -0.044813 8 1 0 1.773740 -2.505375 -0.076788 9 1 0 3.702004 -1.243044 0.878163 10 1 0 3.708571 1.219467 0.893758 11 6 0 -0.480645 -1.406016 -1.022517 12 1 0 -1.193732 -1.062699 -1.765837 13 1 0 -0.594093 -2.464637 -0.817779 14 6 0 -0.473041 1.428888 -1.003716 15 1 0 -1.191062 1.097881 -1.747538 16 1 0 -0.581385 2.485091 -0.784734 17 16 0 -1.809652 -0.002392 0.383695 18 8 0 -1.408425 -0.018276 1.748651 19 8 0 -3.119837 0.004134 -0.175967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9812300 0.7023497 0.6573217 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.403560978269 2.672377236006 -0.094314212721 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 1.235376181800 1.396222432093 -1.228108318478 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.228756560135 -1.373195782303 -1.246550155809 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 3.389526154089 -2.675096075966 -0.128728015327 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 5.366260905807 -1.383311353359 0.852308188751 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.373498468827 1.357791204682 0.869780596576 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.376808059233 4.731950063130 -0.084684168348 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.351882875688 -4.734472373641 -0.145108161447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 6.995773670948 -2.349012377514 1.659487698878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.008183352951 2.304459012103 1.688957977921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.908287439145 -2.656985078793 -1.932276967375 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.255826598911 -2.008210015324 -3.336948196471 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 34 - 34 -1.122673025195 -4.657488854202 -1.545378218380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.893918133752 2.700207094691 -1.896748226350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.250781161316 2.074694473028 -3.302368097966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.098658686021 4.696141498845 -1.482932218319 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.419746783054 -0.004520205938 0.725078597403 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.661537634971 -0.034536591472 3.304471620842 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.895637616865 0.007812067257 -0.332529309581 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5821371552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376770735477E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=2.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=4.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=6.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=1.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.47D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.08D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.86D-08 Max=6.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.33D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.72D-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 -- -1.17818 -1.10904 -1.09271 -1.03207 -0.99853 Alpha occ. eigenvalues -- -0.91145 -0.85792 -0.78186 -0.73645 -0.73071 Alpha occ. eigenvalues -- -0.64123 -0.62051 -0.60230 -0.55314 -0.55241 Alpha occ. eigenvalues -- -0.54173 -0.53763 -0.53240 -0.52090 -0.51096 Alpha occ. eigenvalues -- -0.48234 -0.46654 -0.44289 -0.43382 -0.43063 Alpha occ. eigenvalues -- -0.41490 -0.40100 -0.33024 -0.32947 Alpha virt. eigenvalues -- -0.05307 -0.01514 0.01735 0.02752 0.04396 Alpha virt. eigenvalues -- 0.08171 0.10337 0.12950 0.13334 0.14670 Alpha virt. eigenvalues -- 0.15868 0.17077 0.17701 0.18388 0.19697 Alpha virt. eigenvalues -- 0.19765 0.20246 0.20415 0.20832 0.21374 Alpha virt. eigenvalues -- 0.21492 0.21500 0.22083 0.29243 0.29682 Alpha virt. eigenvalues -- 0.30377 0.30666 0.34077 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17818 -1.10904 -1.09271 -1.03207 -0.99853 1 1 C 1S 0.01780 0.32684 -0.04702 0.17599 -0.38004 2 1PX -0.00942 -0.01719 0.00047 0.15168 0.03770 3 1PY -0.00695 -0.11564 0.01576 -0.06509 0.00305 4 1PZ -0.00280 -0.00868 0.00204 0.07064 0.01798 5 2 C 1S 0.05953 0.41268 -0.05972 -0.25008 -0.30280 6 1PX -0.02483 0.02783 -0.00175 0.18488 0.00115 7 1PY -0.00973 -0.05868 0.00529 0.02436 -0.20438 8 1PZ 0.00320 0.03196 0.00473 0.06808 -0.01891 9 3 C 1S 0.05991 0.41275 -0.05935 -0.25037 0.30219 10 1PX -0.02505 0.02808 -0.00187 0.18487 -0.00196 11 1PY 0.00956 0.05808 -0.00558 -0.02598 -0.20459 12 1PZ 0.00340 0.03282 0.00473 0.06773 0.01639 13 4 C 1S 0.01795 0.32690 -0.04675 0.17568 0.38014 14 1PX -0.00950 -0.01662 0.00028 0.15208 -0.03740 15 1PY 0.00703 0.11585 -0.01578 0.06338 0.00356 16 1PZ -0.00274 -0.00722 0.00182 0.07150 -0.01783 17 5 C 1S 0.00844 0.29641 -0.04491 0.38833 0.17209 18 1PX -0.00562 -0.09833 0.01342 -0.03801 -0.07598 19 1PY 0.00160 0.04468 -0.00679 0.06405 -0.11849 20 1PZ -0.00229 -0.04846 0.00715 -0.02004 -0.03804 21 6 C 1S 0.00843 0.29640 -0.04498 0.38845 -0.17154 22 1PX -0.00561 -0.09856 0.01351 -0.03841 0.07537 23 1PY -0.00155 -0.04354 0.00657 -0.06350 -0.11948 24 1PZ -0.00230 -0.04901 0.00726 -0.02088 0.03650 25 7 H 1S 0.00600 0.09999 -0.01489 0.04611 -0.17374 26 8 H 1S 0.00608 0.10001 -0.01477 0.04597 0.17373 27 9 H 1S 0.00151 0.08407 -0.01324 0.14434 0.06921 28 10 H 1S 0.00150 0.08406 -0.01327 0.14438 -0.06898 29 11 C 1S 0.06595 0.20183 -0.05178 -0.31660 0.30486 30 1PX -0.00776 0.08880 0.00016 -0.05480 0.10057 31 1PY 0.02624 0.06543 -0.01396 -0.07977 -0.00119 32 1PZ 0.01812 0.03116 0.00586 -0.01066 0.03598 33 12 H 1S 0.03843 0.07047 -0.03717 -0.14299 0.09343 34 13 H 1S 0.02239 0.06578 -0.01734 -0.10616 0.14109 35 14 C 1S 0.06495 0.20176 -0.05206 -0.31601 -0.30533 36 1PX -0.00756 0.08842 -0.00001 -0.05426 -0.10082 37 1PY -0.02631 -0.06632 0.01390 0.08021 -0.00003 38 1PZ 0.01733 0.03029 0.00579 -0.00960 -0.03608 39 15 H 1S 0.03809 0.07045 -0.03716 -0.14282 -0.09350 40 16 H 1S 0.02191 0.06574 -0.01748 -0.10589 -0.14122 41 17 S 1S 0.63451 -0.02811 -0.00731 -0.02004 0.00007 42 1PX -0.15112 0.11851 0.30413 -0.09441 0.00032 43 1PY -0.00199 -0.00032 -0.00421 -0.00023 -0.04669 44 1PZ 0.14311 0.00120 0.36777 0.07068 -0.00102 45 1D 0 0.04197 0.00537 0.07570 0.00341 -0.00004 46 1D+1 0.07529 -0.01506 -0.00890 0.01568 -0.00013 47 1D-1 -0.00143 0.00006 -0.00103 -0.00021 0.00350 48 1D+2 0.05253 -0.01231 -0.04304 0.00720 0.00001 49 1D-2 -0.00091 0.00013 0.00011 -0.00011 -0.00417 50 18 O 1S 0.44614 0.02120 0.58763 0.06041 -0.00082 51 1PX -0.09924 0.01870 -0.03086 -0.02543 0.00017 52 1PY 0.00277 0.00003 0.00210 0.00020 -0.01108 53 1PZ -0.24428 -0.00860 -0.18077 -0.00488 -0.00001 54 19 O 1S 0.42905 -0.15542 -0.57023 0.08828 -0.00018 55 1PX 0.22617 -0.04711 -0.17801 0.00898 0.00001 56 1PY -0.00154 0.00032 0.00056 -0.00021 -0.01117 57 1PZ 0.12513 -0.03187 -0.04504 0.03026 -0.00023 6 7 8 9 10 O O O O O Eigenvalues -- -0.91145 -0.85792 -0.78186 -0.73645 -0.73071 1 1 C 1S 0.28429 -0.18969 -0.28850 0.12871 0.03672 2 1PX 0.16718 0.14883 -0.01968 -0.25936 0.01646 3 1PY -0.01430 0.01560 -0.19867 0.01362 -0.01083 4 1PZ 0.07889 0.08091 -0.01516 -0.13239 0.01850 5 2 C 1S -0.13248 -0.19621 0.20788 0.20939 -0.03404 6 1PX 0.15791 -0.21419 -0.04034 0.13627 0.02729 7 1PY -0.08757 0.07121 -0.31028 0.12224 -0.04813 8 1PZ 0.05993 -0.08475 -0.03441 0.06634 0.05638 9 3 C 1S 0.13159 -0.19703 0.20808 -0.21053 -0.02557 10 1PX -0.15858 -0.21422 -0.03879 -0.13388 0.03362 11 1PY -0.08603 -0.06849 0.31077 0.12604 0.04230 12 1PZ -0.06116 -0.08558 -0.03033 -0.06217 0.06027 13 4 C 1S -0.28455 -0.18933 -0.28849 -0.12702 0.04253 14 1PX -0.16676 0.14942 -0.01885 0.25974 0.00552 15 1PY -0.01244 -0.01741 0.19893 0.01121 0.01004 16 1PZ -0.07883 0.08108 -0.01270 0.13320 0.01311 17 5 C 1S -0.28198 0.29475 0.10090 0.24243 -0.03802 18 1PX 0.06501 0.15435 0.10749 0.06636 -0.05688 19 1PY 0.18632 0.11565 0.20202 -0.15048 -0.02820 20 1PZ 0.03409 0.07923 0.05226 0.03327 -0.02362 21 6 C 1S 0.28277 0.29394 0.10111 -0.24399 -0.02770 22 1PX -0.06380 0.15382 0.10645 -0.06964 -0.05358 23 1PY 0.18688 -0.11799 -0.20310 -0.14841 0.03511 24 1PZ -0.03157 0.07777 0.04966 -0.03620 -0.02164 25 7 H 1S 0.11754 -0.07491 -0.24933 0.06802 0.00889 26 8 H 1S -0.11765 -0.07476 -0.24930 -0.06770 0.01194 27 9 H 1S -0.13829 0.18909 0.05236 0.19245 -0.04288 28 10 H 1S 0.13871 0.18864 0.05251 -0.19427 -0.03451 29 11 C 1S 0.35690 0.27957 -0.16972 0.24293 -0.08973 30 1PX 0.03125 -0.10713 0.06188 -0.20246 -0.06410 31 1PY -0.00155 -0.00921 0.17539 -0.06624 0.05302 32 1PZ 0.00345 -0.05025 0.01439 -0.08840 0.04674 33 12 H 1S 0.14594 0.19341 -0.08315 0.20736 -0.02052 34 13 H 1S 0.16216 0.13430 -0.18249 0.15803 -0.06359 35 14 C 1S -0.35668 0.28037 -0.16966 -0.24719 -0.07816 36 1PX -0.03163 -0.10678 0.06079 0.19953 -0.07211 37 1PY -0.00120 0.01044 -0.17583 -0.07063 -0.04973 38 1PZ -0.00364 -0.05004 0.01192 0.08932 0.04113 39 15 H 1S -0.14563 0.19379 -0.08300 -0.20862 -0.01076 40 16 H 1S -0.16201 0.13469 -0.18244 -0.16096 -0.05605 41 17 S 1S 0.00049 0.08917 -0.00385 0.01106 0.50593 42 1PX 0.00061 0.07639 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29 11 C 1S 1.13258 30 1PX 1.05880 31 1PY 1.13292 32 1PZ 1.08295 33 12 H 1S 0.82366 34 13 H 1S 0.83421 35 14 C 1S 1.13252 36 1PX 1.05896 37 1PY 1.13125 38 1PZ 1.08331 39 15 H 1S 0.82391 40 16 H 1S 0.83435 41 17 S 1S 1.82627 42 1PX 0.82104 43 1PY 0.75648 44 1PZ 0.81233 45 1D 0 0.10808 46 1D+1 0.20876 47 1D-1 0.05406 48 1D+2 0.06979 49 1D-2 0.04539 50 18 O 1S 1.87454 51 1PX 1.65898 52 1PY 1.62508 53 1PZ 1.47492 54 19 O 1S 1.87405 55 1PX 1.52296 56 1PY 1.63382 57 1PZ 1.63166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173224 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944775 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.944281 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173410 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124317 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124612 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844249 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844203 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849654 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849640 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.407241 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823662 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834209 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.406033 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823912 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834345 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.702224 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633519 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.662488 Mulliken charges: 1 1 C -0.173224 2 C 0.055225 3 C 0.055719 4 C -0.173410 5 C -0.124317 6 C -0.124612 7 H 0.155751 8 H 0.155797 9 H 0.150346 10 H 0.150360 11 C -0.407241 12 H 0.176338 13 H 0.165791 14 C -0.406033 15 H 0.176088 16 H 0.165655 17 S 1.297776 18 O -0.633519 19 O -0.662488 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017474 2 C 0.055225 3 C 0.055719 4 C -0.017613 5 C 0.026028 6 C 0.025748 11 C -0.065112 14 C -0.064291 17 S 1.297776 18 O -0.633519 19 O -0.662488 APT charges: 1 1 C -0.173224 2 C 0.055225 3 C 0.055719 4 C -0.173410 5 C -0.124317 6 C -0.124612 7 H 0.155751 8 H 0.155797 9 H 0.150346 10 H 0.150360 11 C -0.407241 12 H 0.176338 13 H 0.165791 14 C -0.406033 15 H 0.176088 16 H 0.165655 17 S 1.297776 18 O -0.633519 19 O -0.662488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017474 2 C 0.055225 3 C 0.055719 4 C -0.017613 5 C 0.026028 6 C 0.025748 11 C -0.065112 14 C -0.064291 17 S 1.297776 18 O -0.633519 19 O -0.662488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2619 Y= 0.0233 Z= -1.9262 Tot= 3.7883 N-N= 3.375821371552D+02 E-N=-6.032705986969D+02 KE=-3.433827157731D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178184 -0.910703 2 O -1.109044 -1.100680 3 O -1.092712 -0.872582 4 O -1.032066 -1.025077 5 O -0.998527 -1.003438 6 O -0.911451 -0.910660 7 O -0.857915 -0.858891 8 O -0.781855 -0.776793 9 O -0.736455 -0.735648 10 O -0.730711 -0.606766 11 O -0.641227 -0.624193 12 O -0.620513 -0.576747 13 O -0.602300 -0.607823 14 O -0.553137 -0.468325 15 O -0.552410 -0.405234 16 O -0.541728 -0.434655 17 O -0.537628 -0.519572 18 O -0.532395 -0.420011 19 O -0.520895 -0.531725 20 O -0.510956 -0.481321 21 O -0.482336 -0.441475 22 O -0.466540 -0.448549 23 O -0.442890 -0.438293 24 O -0.433824 -0.269449 25 O -0.430628 -0.269468 26 O -0.414896 -0.385545 27 O -0.401001 -0.406563 28 O -0.330237 -0.331896 29 O -0.329471 -0.307051 30 V -0.053069 -0.297518 31 V -0.015138 -0.169091 32 V 0.017353 -0.261086 33 V 0.027522 -0.236081 34 V 0.043957 -0.099685 35 V 0.081710 -0.238662 36 V 0.103374 -0.034559 37 V 0.129498 -0.215658 38 V 0.133335 -0.208468 39 V 0.146700 -0.229870 40 V 0.158676 -0.196488 41 V 0.170768 -0.216050 42 V 0.177012 -0.197562 43 V 0.183880 -0.208373 44 V 0.196973 -0.235292 45 V 0.197648 -0.221497 46 V 0.202457 -0.240018 47 V 0.204151 -0.242724 48 V 0.208323 -0.268428 49 V 0.213742 -0.226366 50 V 0.214922 -0.230076 51 V 0.214998 -0.231539 52 V 0.220834 -0.229973 53 V 0.292425 -0.071936 54 V 0.296823 -0.123933 55 V 0.303773 -0.089652 56 V 0.306663 -0.106379 57 V 0.340773 -0.037835 Total kinetic energy from orbitals=-3.433827157731D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.670 -0.311 80.719 30.461 -0.079 56.451 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 0.000021774 0.000012953 0.000007914 2 6 -0.000030248 0.000034175 0.000005494 3 6 -0.000051232 -0.000053763 -0.000003661 4 6 0.000015217 -0.000015816 0.000004877 5 6 -0.000002065 0.000054545 -0.000000887 6 6 -0.000003696 -0.000053693 -0.000002407 7 1 -0.000007717 -0.000004483 -0.000000582 8 1 -0.000009237 0.000005323 -0.000001260 9 1 0.000009497 0.000010806 0.000000989 10 1 0.000009953 -0.000010194 0.000000514 11 6 0.002464224 -0.002591915 -0.002547058 12 1 -0.000012141 0.000019393 -0.000013374 13 1 -0.000005167 -0.000002329 0.000003464 14 6 0.002313464 0.002504900 -0.002364827 15 1 -0.000015777 -0.000018085 -0.000014121 16 1 -0.000005294 0.000006603 0.000003436 17 16 -0.004654146 0.000099514 0.004884767 18 8 0.000021195 0.000008926 0.000064125 19 8 -0.000058603 -0.000006861 -0.000027405 ------------------------------------------------------------------- Cartesian Forces: Max 0.004884767 RMS 0.001199815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003168441 RMS 0.000476576 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 --- -0.02635 0.00536 0.00606 0.00702 0.00827 Eigenvalues --- 0.00863 0.01061 0.01435 0.01494 0.01615 Eigenvalues --- 0.01746 0.01971 0.02032 0.02227 0.02306 Eigenvalues --- 0.02553 0.02864 0.03014 0.03209 0.03521 Eigenvalues --- 0.03596 0.04324 0.06543 0.07906 0.10258 Eigenvalues --- 0.10353 0.10916 0.11042 0.11053 0.11488 Eigenvalues --- 0.14758 0.14861 0.15946 0.22817 0.23452 Eigenvalues --- 0.25909 0.26183 0.26971 0.27097 0.27505 Eigenvalues --- 0.27977 0.30312 0.36510 0.38699 0.42381 Eigenvalues --- 0.49901 0.52507 0.57036 0.61089 0.64285 Eigenvalues --- 0.70714 Eigenvectors required to have negative eigenvalues: R19 R15 D23 D16 D26 1 0.51998 0.51968 -0.30270 0.30152 -0.24405 D13 R20 R16 A29 A41 1 0.24339 0.12507 0.12428 -0.10455 0.08198 RFO step: Lambda0=7.170254530D-04 Lambda=-1.77355481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01777049 RMS(Int)= 0.00037868 Iteration 2 RMS(Cart)= 0.00033242 RMS(Int)= 0.00012431 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75954 0.00000 0.00000 -0.00594 -0.00596 2.75359 R2 2.55700 0.00003 0.00000 0.00354 0.00356 2.56057 R3 2.05977 0.00000 0.00000 -0.00019 -0.00019 2.05958 R4 2.76949 0.00061 0.00000 -0.01170 -0.01183 2.75765 R5 2.58483 0.00030 0.00000 0.01284 0.01282 2.59765 R6 2.75924 -0.00001 0.00000 -0.00569 -0.00571 2.75352 R7 2.58559 0.00026 0.00000 0.01223 0.01217 2.59776 R8 2.55707 0.00003 0.00000 0.00348 0.00350 2.56058 R9 2.05979 -0.00001 0.00000 -0.00020 -0.00020 2.05958 R10 2.74117 -0.00002 0.00000 -0.00506 -0.00501 2.73616 R11 2.05899 0.00000 0.00000 -0.00007 -0.00007 2.05892 R12 2.05899 0.00000 0.00000 -0.00006 -0.00006 2.05893 R13 2.05180 -0.00004 0.00000 0.00030 0.00038 2.05217 R14 2.04882 0.00000 0.00000 -0.00017 -0.00017 2.04865 R15 4.51714 0.00317 0.00000 -0.05520 -0.05528 4.46185 R16 4.67649 0.00082 0.00000 0.00388 0.00398 4.68046 R17 2.05137 -0.00003 0.00000 0.00064 0.00077 2.05214 R18 2.04864 0.00001 0.00000 -0.00003 -0.00003 2.04860 R19 4.53534 0.00300 0.00000 -0.07257 -0.07270 4.46264 R20 4.68081 0.00078 0.00000 -0.00004 0.00007 4.68087 R21 2.68869 0.00007 0.00000 0.00285 0.00285 2.69154 R22 2.69235 0.00006 0.00000 0.00245 0.00245 2.69479 A1 2.12055 -0.00001 0.00000 -0.00167 -0.00173 2.11882 A2 2.04218 0.00000 0.00000 0.00248 0.00251 2.04470 A3 2.12035 0.00001 0.00000 -0.00085 -0.00082 2.11953 A4 2.05675 -0.00006 0.00000 0.00251 0.00256 2.05931 A5 2.11791 0.00001 0.00000 0.00090 0.00112 2.11903 A6 2.09529 0.00008 0.00000 -0.00508 -0.00539 2.08989 A7 2.05698 -0.00006 0.00000 0.00235 0.00242 2.05940 A8 2.09468 0.00008 0.00000 -0.00459 -0.00495 2.08973 A9 2.11814 0.00001 0.00000 0.00069 0.00095 2.11909 A10 2.12051 -0.00001 0.00000 -0.00163 -0.00170 2.11881 A11 2.04228 -0.00001 0.00000 0.00241 0.00244 2.04472 A12 2.12029 0.00001 0.00000 -0.00080 -0.00077 2.11953 A13 2.10558 0.00007 0.00000 -0.00086 -0.00086 2.10472 A14 2.12382 -0.00002 0.00000 -0.00114 -0.00114 2.12268 A15 2.05377 -0.00005 0.00000 0.00200 0.00200 2.05577 A16 2.10559 0.00007 0.00000 -0.00085 -0.00085 2.10474 A17 2.12384 -0.00002 0.00000 -0.00116 -0.00117 2.12267 A18 2.05375 -0.00005 0.00000 0.00202 0.00201 2.05576 A19 2.17413 0.00007 0.00000 -0.00713 -0.00755 2.16658 A20 2.11907 0.00009 0.00000 -0.00452 -0.00450 2.11456 A21 1.58276 0.00054 0.00000 0.01457 0.01470 1.59745 A22 1.94905 0.00000 0.00000 0.00153 0.00129 1.95034 A23 1.98677 -0.00014 0.00000 -0.01112 -0.01120 1.97557 A24 2.17523 0.00006 0.00000 -0.00794 -0.00846 2.16677 A25 2.11949 0.00010 0.00000 -0.00482 -0.00483 2.11466 A26 1.57918 0.00056 0.00000 0.01782 0.01798 1.59715 A27 1.94914 -0.00001 0.00000 0.00150 0.00120 1.95034 A28 1.99171 -0.00018 0.00000 -0.01641 -0.01647 1.97524 A29 1.26659 -0.00066 0.00000 0.01504 0.01482 1.28141 A30 1.17647 -0.00036 0.00000 0.01253 0.01268 1.18915 A31 1.98343 0.00004 0.00000 -0.00203 -0.00194 1.98149 A32 1.85760 0.00017 0.00000 0.01530 0.01516 1.87275 A33 1.17535 -0.00036 0.00000 0.01370 0.01373 1.18907 A34 0.90308 -0.00005 0.00000 0.01105 0.01150 0.91457 A35 2.43154 -0.00014 0.00000 -0.00039 -0.00047 2.43107 A36 1.46021 0.00021 0.00000 0.01663 0.01660 1.47680 A37 1.98689 0.00003 0.00000 -0.00628 -0.00622 1.98067 A38 1.85702 0.00017 0.00000 0.01591 0.01577 1.87279 A39 2.43407 -0.00014 0.00000 -0.00373 -0.00392 2.43015 A40 1.46021 0.00021 0.00000 0.01665 0.01664 1.47685 A41 2.26040 -0.00003 0.00000 -0.01962 -0.01965 2.24075 D1 0.02142 -0.00005 0.00000 0.00450 0.00451 0.02593 D2 2.98891 0.00013 0.00000 -0.00686 -0.00686 2.98205 D3 -3.13561 -0.00005 0.00000 0.00244 0.00244 -3.13317 D4 -0.16812 0.00013 0.00000 -0.00892 -0.00893 -0.17705 D5 -0.02244 0.00005 0.00000 -0.00397 -0.00397 -0.02641 D6 3.12367 0.00001 0.00000 -0.00337 -0.00337 3.12030 D7 3.13528 0.00005 0.00000 -0.00184 -0.00185 3.13343 D8 -0.00180 0.00001 0.00000 -0.00124 -0.00124 -0.00304 D9 0.00067 0.00000 0.00000 -0.00093 -0.00094 -0.00027 D10 2.96956 0.00017 0.00000 -0.01069 -0.01060 2.95896 D11 -2.96916 -0.00017 0.00000 0.00966 0.00958 -2.95959 D12 -0.00027 0.00000 0.00000 -0.00009 -0.00009 -0.00036 D13 2.73924 0.00060 0.00000 -0.06102 -0.06088 2.67835 D14 -0.07962 0.00000 0.00000 -0.01627 -0.01628 -0.09590 D15 -2.15567 -0.00021 0.00000 -0.00706 -0.00707 -2.16274 D16 -0.58025 0.00077 0.00000 -0.07187 -0.07166 -0.65191 D17 2.88408 0.00017 0.00000 -0.02711 -0.02706 2.85703 D18 0.80803 -0.00004 0.00000 -0.01790 -0.01785 0.79018 D19 -0.02239 0.00005 0.00000 -0.00317 -0.00318 -0.02556 D20 3.13465 0.00005 0.00000 -0.00114 -0.00114 3.13350 D21 -2.98883 -0.00013 0.00000 0.00727 0.00727 -2.98156 D22 0.16820 -0.00012 0.00000 0.00930 0.00930 0.17751 D23 0.58639 -0.00080 0.00000 0.06636 0.06618 0.65257 D24 -2.88434 -0.00015 0.00000 0.02707 0.02699 -2.85735 D25 -0.81195 0.00008 0.00000 0.02214 0.02204 -0.78992 D26 -2.73408 -0.00064 0.00000 0.05640 0.05629 -2.67779 D27 0.07837 0.00001 0.00000 0.01710 0.01711 0.09548 D28 2.15076 0.00025 0.00000 0.01217 0.01215 2.16291 D29 0.02258 -0.00005 0.00000 0.00383 0.00383 0.02641 D30 -3.12350 -0.00001 0.00000 0.00319 0.00319 -3.12032 D31 -3.13515 -0.00005 0.00000 0.00174 0.00174 -3.13341 D32 0.00196 -0.00001 0.00000 0.00109 0.00109 0.00305 D33 0.00015 0.00000 0.00000 -0.00024 -0.00024 -0.00009 D34 3.13740 0.00004 0.00000 -0.00083 -0.00083 3.13657 D35 -3.13713 -0.00003 0.00000 0.00038 0.00038 -3.13675 D36 0.00012 0.00000 0.00000 -0.00021 -0.00021 -0.00008 D37 0.89129 -0.00042 0.00000 -0.01333 -0.01337 0.87792 D38 1.35888 -0.00044 0.00000 -0.01338 -0.01355 1.34533 D39 -1.01055 -0.00021 0.00000 -0.01208 -0.01212 -1.02267 D40 2.67972 -0.00043 0.00000 0.00333 0.00342 2.68315 D41 3.07484 -0.00007 0.00000 -0.01411 -0.01418 3.06067 D42 -2.74075 -0.00009 0.00000 -0.01416 -0.01435 -2.75510 D43 1.17301 0.00014 0.00000 -0.01286 -0.01292 1.16008 D44 -1.41991 -0.00008 0.00000 0.00255 0.00262 -1.41729 D45 -0.89128 0.00043 0.00000 0.01328 0.01329 -0.87799 D46 -1.35981 0.00046 0.00000 0.01429 0.01435 -1.34546 D47 1.00609 0.00023 0.00000 0.01759 0.01754 1.02363 D48 -2.68049 0.00045 0.00000 -0.00255 -0.00269 -2.68317 D49 -3.07495 0.00007 0.00000 0.01427 0.01438 -3.06057 D50 2.73970 0.00010 0.00000 0.01528 0.01544 2.75514 D51 -1.17758 -0.00013 0.00000 0.01858 0.01863 -1.15895 D52 1.41903 0.00009 0.00000 -0.00156 -0.00160 1.41743 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.084273 0.001800 NO RMS Displacement 0.017780 0.001200 NO Predicted change in Energy= 2.785851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801843 1.411989 -0.048711 2 6 0 0.657074 0.734435 -0.643412 3 6 0 0.654603 -0.724812 -0.654157 4 6 0 1.797133 -1.415018 -0.069874 5 6 0 2.848361 -0.731003 0.443022 6 6 0 2.850741 0.716866 0.453906 7 1 0 1.785805 2.501725 -0.040714 8 1 0 1.777488 -2.504693 -0.078247 9 1 0 3.713222 -1.243522 0.863049 10 1 0 3.717244 1.220158 0.881644 11 6 0 -0.489217 -1.402095 -1.004436 12 1 0 -1.176401 -1.077296 -1.780067 13 1 0 -0.609690 -2.455041 -0.776261 14 6 0 -0.484161 1.420840 -0.984015 15 1 0 -1.172603 1.109827 -1.764141 16 1 0 -0.601207 2.470621 -0.740138 17 16 0 -1.812835 0.001629 0.356610 18 8 0 -1.427636 -0.008170 1.727801 19 8 0 -3.128442 0.007862 -0.193553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457137 0.000000 3 C 2.499729 1.459288 0.000000 4 C 2.827091 2.499765 1.457102 0.000000 5 C 2.435039 2.851243 2.452838 1.354998 0.000000 6 C 1.354993 2.452874 2.851186 2.435029 1.447912 7 H 1.089883 2.181879 3.473683 3.916869 3.437086 8 H 3.916869 3.473713 2.181861 1.089884 2.136461 9 H 3.396530 3.939769 3.453422 2.138026 1.089533 10 H 2.138018 3.453457 3.939716 3.396523 2.180453 11 C 3.752524 2.451342 1.374675 2.470014 3.699314 12 H 4.250185 2.817087 2.178185 3.446841 4.610938 13 H 4.615057 3.434399 2.146401 2.715405 4.051799 14 C 2.469957 1.374620 2.451410 3.752605 4.215752 15 H 3.446931 2.178226 2.817205 4.250260 4.942507 16 H 2.715405 2.146386 3.434421 4.615136 4.852812 17 S 3.901193 2.763602 2.763623 3.901364 4.719212 18 O 3.949985 3.243474 3.243920 3.950948 4.522974 19 O 5.128379 3.880774 3.880772 5.128466 6.055850 6 7 8 9 10 6 C 0.000000 7 H 2.136460 0.000000 8 H 3.437077 5.006566 0.000000 9 H 2.180457 4.307969 2.494726 0.000000 10 H 1.089537 2.494718 4.307965 2.463753 0.000000 11 C 4.215694 4.619989 2.685424 4.601428 5.303567 12 H 4.942421 4.960787 3.695823 5.560765 6.025841 13 H 4.852720 5.554184 2.487631 4.779402 5.914228 14 C 3.699292 2.685307 4.620095 5.303630 4.601387 15 H 4.611013 3.695911 4.960849 6.025916 5.560841 16 H 4.051832 2.487567 5.554281 5.914336 4.779420 17 S 4.719107 4.399837 4.400132 5.687195 5.687025 18 O 4.522498 4.444483 4.446038 5.357453 5.356730 19 O 6.055784 5.512943 5.513109 7.034965 7.034851 11 12 13 14 15 11 C 0.000000 12 H 1.085964 0.000000 13 H 1.084101 1.796376 0.000000 14 C 2.823013 2.711748 3.883475 0.000000 15 H 2.711810 2.187184 3.741799 1.085946 0.000000 16 H 3.883339 3.741660 4.925803 1.084074 1.796340 17 S 2.361112 2.476795 2.960774 2.361527 2.477011 18 O 3.207612 3.675770 3.595350 3.207205 3.675407 19 O 3.100164 2.739536 3.570651 3.100574 2.739777 16 17 18 19 16 H 0.000000 17 S 2.960883 0.000000 18 O 3.594178 1.424304 0.000000 19 O 3.570834 1.426022 2.566048 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 1.801468 1.413510 -0.059726 2 6 0 0.656025 0.729341 -0.645490 3 6 0 0.656127 -0.729947 -0.644902 4 6 0 1.801741 -1.413580 -0.058933 5 6 0 2.853372 -0.723751 0.445279 6 6 0 2.853199 0.724161 0.444918 7 1 0 1.783508 2.503246 -0.060135 8 1 0 1.784017 -2.503320 -0.058786 9 1 0 3.720479 -1.231467 0.866506 10 1 0 3.720157 1.232286 0.865967 11 6 0 -0.487589 -1.411944 -0.986259 12 1 0 -1.177815 -1.094391 -1.762188 13 1 0 -0.605454 -2.463298 -0.749536 14 6 0 -0.487512 1.411068 -0.987763 15 1 0 -1.177875 1.092793 -1.763248 16 1 0 -0.605658 2.462504 -0.751668 17 16 0 -1.809377 -0.000027 0.368073 18 8 0 -1.419802 0.001502 1.738062 19 8 0 -3.126736 -0.000386 -0.177916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099604 0.7015656 0.6547807 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7914274784 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:\y3com\e3\3cheleTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004296 -0.000029 -0.000574 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399133002105E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312367 -0.000007093 -0.000273480 2 6 0.000921625 -0.000684972 0.000378439 3 6 0.000870139 0.000674627 0.000381836 4 6 -0.000305943 0.000009791 -0.000261122 5 6 0.000166725 0.000353709 0.000072437 6 6 0.000168646 -0.000355443 0.000069055 7 1 -0.000003370 -0.000005959 0.000005387 8 1 -0.000003908 0.000006277 0.000005305 9 1 -0.000008247 0.000004562 0.000005264 10 1 -0.000008938 -0.000004781 0.000005375 11 6 -0.001277936 -0.000078427 0.000346223 12 1 0.000110087 -0.000043419 -0.000175596 13 1 0.000026897 -0.000016965 -0.000019637 14 6 -0.001341197 0.000061976 0.000382781 15 1 0.000121444 0.000043158 -0.000185292 16 1 0.000039975 0.000034366 -0.000032651 17 16 0.000793812 0.000025054 -0.000615828 18 8 -0.000058887 -0.000011422 -0.000104460 19 8 0.000101440 -0.000005039 0.000015963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341197 RMS 0.000381978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850322 RMS 0.000157619 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03395 0.00537 0.00606 0.00705 0.00826 Eigenvalues --- 0.00864 0.01061 0.01435 0.01585 0.01616 Eigenvalues --- 0.01745 0.01971 0.02042 0.02227 0.02306 Eigenvalues --- 0.02552 0.02864 0.03014 0.03204 0.03521 Eigenvalues --- 0.03613 0.04357 0.06539 0.07898 0.10247 Eigenvalues --- 0.10353 0.10916 0.11042 0.11052 0.11485 Eigenvalues --- 0.14758 0.14860 0.15944 0.22812 0.23447 Eigenvalues --- 0.25907 0.26182 0.26967 0.27096 0.27505 Eigenvalues --- 0.27977 0.30302 0.36418 0.38699 0.42379 Eigenvalues --- 0.49901 0.52504 0.57034 0.60987 0.64285 Eigenvalues --- 0.70710 Eigenvectors required to have negative eigenvalues: R19 R15 D16 D23 D13 1 0.52533 0.52084 0.29955 -0.29872 0.24713 D26 R20 R16 A29 R7 1 -0.24626 0.11523 0.11390 -0.10693 -0.08705 RFO step: Lambda0=3.410420843D-05 Lambda=-9.61046428D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286878 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75359 -0.00024 0.00000 0.00039 0.00039 2.75398 R2 2.56057 0.00018 0.00000 -0.00019 -0.00019 2.56037 R3 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R4 2.75765 -0.00041 0.00000 0.00123 0.00123 2.75888 R5 2.59765 0.00085 0.00000 -0.00080 -0.00080 2.59685 R6 2.75352 -0.00023 0.00000 0.00045 0.00045 2.75397 R7 2.59776 0.00082 0.00000 -0.00087 -0.00088 2.59688 R8 2.56058 0.00018 0.00000 -0.00020 -0.00020 2.56037 R9 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R10 2.73616 -0.00030 0.00000 0.00017 0.00017 2.73633 R11 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R13 2.05217 0.00003 0.00000 -0.00015 -0.00015 2.05203 R14 2.04865 0.00001 0.00000 -0.00020 -0.00020 2.04846 R15 4.46185 -0.00051 0.00000 0.01478 0.01478 4.47664 R16 4.68046 -0.00003 0.00000 0.00558 0.00558 4.68604 R17 2.05214 0.00002 0.00000 -0.00013 -0.00013 2.05201 R18 2.04860 0.00002 0.00000 -0.00015 -0.00015 2.04845 R19 4.46264 -0.00052 0.00000 0.01454 0.01454 4.47718 R20 4.68087 -0.00003 0.00000 0.00526 0.00526 4.68613 R21 2.69154 -0.00012 0.00000 -0.00082 -0.00082 2.69073 R22 2.69479 -0.00010 0.00000 -0.00067 -0.00067 2.69412 A1 2.11882 0.00001 0.00000 0.00027 0.00027 2.11909 A2 2.04470 0.00000 0.00000 -0.00021 -0.00021 2.04449 A3 2.11953 0.00000 0.00000 -0.00005 -0.00005 2.11948 A4 2.05931 0.00006 0.00000 -0.00026 -0.00026 2.05905 A5 2.11903 -0.00001 0.00000 -0.00060 -0.00060 2.11843 A6 2.08989 -0.00005 0.00000 0.00148 0.00147 2.09137 A7 2.05940 0.00005 0.00000 -0.00035 -0.00034 2.05905 A8 2.08973 -0.00004 0.00000 0.00163 0.00162 2.09135 A9 2.11909 -0.00001 0.00000 -0.00066 -0.00065 2.11843 A10 2.11881 0.00001 0.00000 0.00028 0.00028 2.11908 A11 2.04472 0.00000 0.00000 -0.00023 -0.00023 2.04449 A12 2.11953 0.00000 0.00000 -0.00005 -0.00005 2.11948 A13 2.10472 -0.00006 0.00000 0.00005 0.00005 2.10477 A14 2.12268 0.00003 0.00000 0.00006 0.00006 2.12274 A15 2.05577 0.00003 0.00000 -0.00011 -0.00011 2.05566 A16 2.10474 -0.00006 0.00000 0.00003 0.00003 2.10477 A17 2.12267 0.00003 0.00000 0.00007 0.00007 2.12274 A18 2.05576 0.00003 0.00000 -0.00010 -0.00010 2.05566 A19 2.16658 -0.00012 0.00000 0.00034 0.00033 2.16691 A20 2.11456 -0.00001 0.00000 0.00074 0.00075 2.11531 A21 1.59745 -0.00012 0.00000 -0.00351 -0.00350 1.59395 A22 1.95034 0.00007 0.00000 0.00064 0.00064 1.95098 A23 1.97557 0.00009 0.00000 0.00270 0.00270 1.97827 A24 2.16677 -0.00013 0.00000 0.00019 0.00018 2.16695 A25 2.11466 -0.00002 0.00000 0.00065 0.00066 2.11531 A26 1.59715 -0.00012 0.00000 -0.00330 -0.00330 1.59386 A27 1.95034 0.00008 0.00000 0.00064 0.00064 1.95098 A28 1.97524 0.00010 0.00000 0.00321 0.00320 1.97844 A29 1.28141 0.00023 0.00000 -0.00282 -0.00283 1.27858 A30 1.18915 0.00011 0.00000 -0.00296 -0.00295 1.18620 A31 1.98149 0.00000 0.00000 0.00120 0.00120 1.98269 A32 1.87275 -0.00008 0.00000 -0.00412 -0.00413 1.86863 A33 1.18907 0.00011 0.00000 -0.00291 -0.00291 1.18617 A34 0.91457 0.00002 0.00000 -0.00254 -0.00253 0.91205 A35 2.43107 0.00003 0.00000 0.00035 0.00035 2.43141 A36 1.47680 -0.00006 0.00000 -0.00391 -0.00391 1.47289 A37 1.98067 0.00001 0.00000 0.00229 0.00229 1.98296 A38 1.87279 -0.00008 0.00000 -0.00415 -0.00415 1.86864 A39 2.43015 0.00004 0.00000 0.00152 0.00152 2.43167 A40 1.47685 -0.00005 0.00000 -0.00394 -0.00394 1.47290 A41 2.24075 0.00001 0.00000 0.00403 0.00403 2.24478 D1 0.02593 0.00000 0.00000 -0.00065 -0.00065 0.02528 D2 2.98205 -0.00001 0.00000 0.00328 0.00328 2.98533 D3 -3.13317 0.00001 0.00000 -0.00026 -0.00026 -3.13343 D4 -0.17705 -0.00001 0.00000 0.00367 0.00366 -0.17338 D5 -0.02641 0.00000 0.00000 0.00045 0.00045 -0.02597 D6 3.12030 0.00001 0.00000 0.00042 0.00042 3.12072 D7 3.13343 -0.00001 0.00000 0.00005 0.00005 3.13348 D8 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D9 -0.00027 0.00000 0.00000 0.00031 0.00031 0.00004 D10 2.95896 -0.00001 0.00000 0.00402 0.00402 2.96298 D11 -2.95959 0.00001 0.00000 -0.00333 -0.00333 -2.96292 D12 -0.00036 0.00000 0.00000 0.00038 0.00038 0.00002 D13 2.67835 -0.00022 0.00000 0.00681 0.00681 2.68516 D14 -0.09590 0.00001 0.00000 0.00154 0.00154 -0.09436 D15 -2.16274 -0.00003 0.00000 -0.00030 -0.00029 -2.16304 D16 -0.65191 -0.00023 0.00000 0.01062 0.01062 -0.64128 D17 2.85703 0.00000 0.00000 0.00535 0.00535 2.86238 D18 0.79018 -0.00003 0.00000 0.00351 0.00352 0.79370 D19 -0.02556 0.00000 0.00000 0.00022 0.00022 -0.02534 D20 3.13350 -0.00001 0.00000 -0.00014 -0.00014 3.13337 D21 -2.98156 0.00001 0.00000 -0.00381 -0.00380 -2.98536 D22 0.17751 0.00000 0.00000 -0.00417 -0.00416 0.17334 D23 0.65257 0.00022 0.00000 -0.01112 -0.01113 0.64144 D24 -2.85735 0.00001 0.00000 -0.00504 -0.00504 -2.86239 D25 -0.78992 0.00003 0.00000 -0.00393 -0.00394 -0.79385 D26 -2.67779 0.00021 0.00000 -0.00724 -0.00724 -2.68502 D27 0.09548 0.00000 0.00000 -0.00115 -0.00115 0.09433 D28 2.16291 0.00002 0.00000 -0.00005 -0.00005 2.16287 D29 0.02641 0.00000 0.00000 -0.00044 -0.00044 0.02597 D30 -3.12032 -0.00001 0.00000 -0.00040 -0.00040 -3.12072 D31 -3.13341 0.00001 0.00000 -0.00006 -0.00006 -3.13347 D32 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D33 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D34 3.13657 -0.00001 0.00000 0.00013 0.00013 3.13670 D35 -3.13675 0.00001 0.00000 0.00007 0.00007 -3.13668 D36 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00001 D37 0.87792 0.00010 0.00000 0.00215 0.00214 0.88006 D38 1.34533 0.00007 0.00000 0.00172 0.00172 1.34705 D39 -1.02267 0.00001 0.00000 0.00083 0.00083 -1.02184 D40 2.68315 0.00009 0.00000 -0.00205 -0.00204 2.68110 D41 3.06067 0.00005 0.00000 0.00199 0.00199 3.06265 D42 -2.75510 0.00002 0.00000 0.00156 0.00156 -2.75354 D43 1.16008 -0.00004 0.00000 0.00067 0.00067 1.16076 D44 -1.41729 0.00004 0.00000 -0.00221 -0.00220 -1.41949 D45 -0.87799 -0.00010 0.00000 -0.00206 -0.00206 -0.88005 D46 -1.34546 -0.00007 0.00000 -0.00161 -0.00160 -1.34706 D47 1.02363 -0.00002 0.00000 -0.00213 -0.00213 1.02150 D48 -2.68317 -0.00009 0.00000 0.00210 0.00209 -2.68108 D49 -3.06057 -0.00005 0.00000 -0.00209 -0.00208 -3.06266 D50 2.75514 -0.00002 0.00000 -0.00163 -0.00162 2.75352 D51 -1.15895 0.00003 0.00000 -0.00216 -0.00215 -1.16111 D52 1.41743 -0.00004 0.00000 0.00207 0.00207 1.41949 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.013582 0.001800 NO RMS Displacement 0.002869 0.001200 NO Predicted change in Energy= 1.226373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801615 1.412107 -0.048577 2 6 0 0.656144 0.734846 -0.642772 3 6 0 0.653581 -0.725050 -0.653483 4 6 0 1.796619 -1.414981 -0.069274 5 6 0 2.847783 -0.730990 0.443504 6 6 0 2.850345 0.716972 0.454098 7 1 0 1.785812 2.501858 -0.040799 8 1 0 1.776959 -2.504667 -0.077435 9 1 0 3.712616 -1.243427 0.863691 10 1 0 3.716979 1.220143 0.881705 11 6 0 -0.487642 -1.403953 -1.007259 12 1 0 -1.177958 -1.075673 -1.778521 13 1 0 -0.606155 -2.457950 -0.783449 14 6 0 -0.482664 1.422877 -0.986486 15 1 0 -1.174223 1.108350 -1.762339 16 1 0 -0.597470 2.473884 -0.747223 17 16 0 -1.814418 0.001575 0.362415 18 8 0 -1.428995 -0.009533 1.733084 19 8 0 -3.127611 0.007915 -0.192573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457345 0.000000 3 C 2.500267 1.459937 0.000000 4 C 2.827169 2.500268 1.457340 0.000000 5 C 2.435051 2.851657 2.453148 1.354892 0.000000 6 C 1.354890 2.453153 2.851654 2.435052 1.448003 7 H 1.089893 2.181938 3.474229 3.916958 3.437097 8 H 3.916958 3.474230 2.181936 1.089894 2.136346 9 H 3.396471 3.940179 3.453725 2.137965 1.089534 10 H 2.137964 3.453730 3.940176 3.396472 2.180468 11 C 3.753660 2.452663 1.374211 2.469370 3.699007 12 H 4.249661 2.816352 2.177885 3.447429 4.611160 13 H 4.616789 3.436151 2.146339 2.714987 4.051851 14 C 2.469357 1.374195 2.452659 3.753645 4.216147 15 H 3.447444 2.177885 2.816343 4.249656 4.942211 16 H 2.714974 2.146325 3.436145 4.616768 4.853742 17 S 3.903103 2.766182 2.766053 3.902893 4.720100 18 O 3.953760 3.247552 3.247274 3.953273 4.524859 19 O 5.127355 3.879164 3.879058 5.127171 6.054413 6 7 8 9 10 6 C 0.000000 7 H 2.136345 0.000000 8 H 3.437098 5.006667 0.000000 9 H 2.180469 4.307881 2.494637 0.000000 10 H 1.089534 2.494637 4.307881 2.463640 0.000000 11 C 4.216164 4.621471 2.684131 4.600911 5.304046 12 H 4.942205 4.960075 3.696924 5.561217 6.025611 13 H 4.853766 5.556324 2.485934 4.779112 5.915285 14 C 3.698991 2.684122 4.621458 5.304027 4.600896 15 H 4.611173 3.696942 4.960067 6.025619 5.561234 16 H 4.051831 2.485930 5.556302 5.915258 4.779094 17 S 4.720191 4.401779 4.401443 5.687654 5.687787 18 O 4.525081 4.448453 4.447675 5.358591 5.358918 19 O 6.054495 5.512216 5.511908 7.033509 7.033633 11 12 13 14 15 11 C 0.000000 12 H 1.085886 0.000000 13 H 1.083996 1.796612 0.000000 14 C 2.826910 2.711735 3.888097 0.000000 15 H 2.711679 2.184087 3.741580 1.085877 0.000000 16 H 3.888097 3.741644 4.931975 1.083994 1.796605 17 S 2.368934 2.479748 2.970213 2.369220 2.479795 18 O 3.215592 3.678456 3.606209 3.216116 3.678662 19 O 3.102664 2.736885 3.575942 3.102928 2.736942 16 17 18 19 16 H 0.000000 17 S 2.970618 0.000000 18 O 3.607037 1.423871 0.000000 19 O 3.576347 1.425668 2.567832 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 1.801773 1.413563 -0.058312 2 6 0 0.656091 0.730217 -0.645086 3 6 0 0.655959 -0.729721 -0.645493 4 6 0 1.801486 -1.413606 -0.059054 5 6 0 2.852665 -0.724261 0.446474 6 6 0 2.852814 0.723741 0.446848 7 1 0 1.784154 2.503314 -0.058185 8 1 0 1.783640 -2.503353 -0.059484 9 1 0 3.719314 -1.232279 0.868281 10 1 0 3.719574 1.231361 0.868906 11 6 0 -0.484924 -1.413004 -0.991853 12 1 0 -1.177549 -1.091327 -1.763826 13 1 0 -0.601154 -2.465591 -0.760342 14 6 0 -0.484655 1.413907 -0.991033 15 1 0 -1.177452 1.092759 -1.763061 16 1 0 -0.600682 2.466383 -0.758927 17 16 0 -1.810935 -0.000057 0.370911 18 8 0 -1.422368 -0.000849 1.740737 19 8 0 -3.125400 0.000178 -0.181095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044603 0.7010612 0.6546349 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6996429354 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:\y3com\e3\3cheleTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000406 0.000240 0.000033 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400145799387E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045741 0.000004192 0.000038721 2 6 -0.000121517 0.000099478 -0.000050027 3 6 -0.000124684 -0.000101791 -0.000053944 4 6 0.000045761 -0.000004781 0.000038073 5 6 -0.000023446 -0.000051305 -0.000008999 6 6 -0.000022873 0.000051522 -0.000008331 7 1 0.000000479 0.000000836 -0.000000881 8 1 0.000000504 -0.000000853 -0.000001000 9 1 0.000001434 -0.000000597 -0.000000773 10 1 0.000001397 0.000000572 -0.000000790 11 6 0.000202670 -0.000005659 -0.000070254 12 1 -0.000021261 0.000007742 0.000031185 13 1 -0.000006670 0.000004898 0.000006170 14 6 0.000198740 0.000007424 -0.000068914 15 1 -0.000022429 -0.000008588 0.000030845 16 1 -0.000007866 -0.000005212 0.000006900 17 16 -0.000139768 -0.000002025 0.000096344 18 8 0.000012571 0.000002892 0.000014361 19 8 -0.000018783 0.000001255 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202670 RMS 0.000058163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112724 RMS 0.000023688 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04072 0.00538 0.00606 0.00706 0.00832 Eigenvalues --- 0.00864 0.01061 0.01436 0.01583 0.01616 Eigenvalues --- 0.01748 0.01971 0.02107 0.02227 0.02307 Eigenvalues --- 0.02553 0.02864 0.03019 0.03214 0.03521 Eigenvalues --- 0.03628 0.04384 0.06540 0.07900 0.10272 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11486 Eigenvalues --- 0.14758 0.14861 0.15945 0.22813 0.23447 Eigenvalues --- 0.25907 0.26182 0.26967 0.27096 0.27505 Eigenvalues --- 0.27977 0.30301 0.36404 0.38699 0.42379 Eigenvalues --- 0.49901 0.52502 0.57034 0.60966 0.64285 Eigenvalues --- 0.70710 Eigenvectors required to have negative eigenvalues: R19 R15 D23 D16 D26 1 -0.52640 -0.52580 0.29677 -0.29642 0.24562 D13 R16 R20 A29 R7 1 -0.24531 -0.11136 -0.11124 0.10946 0.09319 RFO step: Lambda0=7.885103556D-07 Lambda=-2.42933601D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043536 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75398 0.00004 0.00000 -0.00007 -0.00007 2.75391 R2 2.56037 -0.00002 0.00000 0.00004 0.00004 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75888 0.00007 0.00000 -0.00018 -0.00018 2.75870 R5 2.59685 -0.00011 0.00000 0.00017 0.00017 2.59702 R6 2.75397 0.00004 0.00000 -0.00007 -0.00007 2.75391 R7 2.59688 -0.00011 0.00000 0.00015 0.00015 2.59703 R8 2.56037 -0.00002 0.00000 0.00004 0.00004 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73633 0.00005 0.00000 -0.00004 -0.00004 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R14 2.04846 0.00000 0.00000 0.00002 0.00002 2.04847 R15 4.47664 0.00009 0.00000 -0.00177 -0.00177 4.47486 R16 4.68604 0.00000 0.00000 -0.00077 -0.00077 4.68527 R17 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R18 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R19 4.47718 0.00009 0.00000 -0.00227 -0.00227 4.47491 R20 4.68613 0.00000 0.00000 -0.00085 -0.00085 4.68528 R21 2.69073 0.00002 0.00000 0.00012 0.00012 2.69084 R22 2.69412 0.00002 0.00000 0.00009 0.00009 2.69421 A1 2.11909 0.00000 0.00000 -0.00004 -0.00004 2.11904 A2 2.04449 0.00000 0.00000 0.00004 0.00004 2.04453 A3 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A4 2.05905 -0.00001 0.00000 0.00005 0.00005 2.05909 A5 2.11843 0.00000 0.00000 0.00008 0.00008 2.11851 A6 2.09137 0.00000 0.00000 -0.00021 -0.00022 2.09115 A7 2.05905 -0.00001 0.00000 0.00004 0.00004 2.05910 A8 2.09135 0.00001 0.00000 -0.00021 -0.00021 2.09115 A9 2.11843 0.00000 0.00000 0.00008 0.00008 2.11851 A10 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A11 2.04449 0.00000 0.00000 0.00004 0.00004 2.04453 A12 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A13 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A15 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A16 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A17 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A18 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A19 2.16691 0.00002 0.00000 -0.00002 -0.00002 2.16689 A20 2.11531 0.00000 0.00000 -0.00010 -0.00010 2.11521 A21 1.59395 0.00002 0.00000 0.00045 0.00045 1.59440 A22 1.95098 -0.00001 0.00000 -0.00006 -0.00006 1.95092 A23 1.97827 -0.00002 0.00000 -0.00036 -0.00036 1.97790 A24 2.16695 0.00002 0.00000 -0.00005 -0.00005 2.16690 A25 2.11531 0.00000 0.00000 -0.00010 -0.00010 2.11521 A26 1.59386 0.00002 0.00000 0.00053 0.00053 1.59439 A27 1.95098 -0.00001 0.00000 -0.00007 -0.00007 1.95092 A28 1.97844 -0.00002 0.00000 -0.00054 -0.00054 1.97790 A29 1.27858 -0.00004 0.00000 0.00040 0.00040 1.27899 A30 1.18620 -0.00002 0.00000 0.00041 0.00041 1.18661 A31 1.98269 0.00000 0.00000 -0.00027 -0.00027 1.98242 A32 1.86863 0.00002 0.00000 0.00077 0.00077 1.86940 A33 1.18617 -0.00002 0.00000 0.00044 0.00044 1.18660 A34 0.91205 0.00000 0.00000 0.00037 0.00037 0.91242 A35 2.43141 -0.00001 0.00000 -0.00015 -0.00015 2.43126 A36 1.47289 0.00001 0.00000 0.00076 0.00076 1.47365 A37 1.98296 0.00000 0.00000 -0.00056 -0.00056 1.98240 A38 1.86864 0.00001 0.00000 0.00076 0.00076 1.86940 A39 2.43167 -0.00001 0.00000 -0.00043 -0.00043 2.43124 A40 1.47290 0.00001 0.00000 0.00075 0.00075 1.47365 A41 2.24478 0.00000 0.00000 -0.00058 -0.00058 2.24420 D1 0.02528 0.00000 0.00000 0.00006 0.00006 0.02535 D2 2.98533 0.00000 0.00000 -0.00047 -0.00047 2.98485 D3 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13340 D4 -0.17338 0.00000 0.00000 -0.00051 -0.00051 -0.17390 D5 -0.02597 0.00000 0.00000 -0.00004 -0.00004 -0.02600 D6 3.12072 0.00000 0.00000 -0.00004 -0.00004 3.12068 D7 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D8 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D9 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D10 2.96298 0.00000 0.00000 -0.00053 -0.00053 2.96246 D11 -2.96292 0.00000 0.00000 0.00045 0.00045 -2.96246 D12 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D13 2.68516 0.00004 0.00000 -0.00104 -0.00104 2.68412 D14 -0.09436 0.00000 0.00000 -0.00026 -0.00026 -0.09462 D15 -2.16304 0.00000 0.00000 0.00006 0.00006 -2.16298 D16 -0.64128 0.00004 0.00000 -0.00156 -0.00156 -0.64285 D17 2.86238 0.00000 0.00000 -0.00078 -0.00078 2.86160 D18 0.79370 0.00000 0.00000 -0.00046 -0.00046 0.79324 D19 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D20 3.13337 0.00000 0.00000 0.00004 0.00004 3.13340 D21 -2.98536 0.00000 0.00000 0.00052 0.00052 -2.98484 D22 0.17334 0.00000 0.00000 0.00056 0.00056 0.17390 D23 0.64144 -0.00004 0.00000 0.00143 0.00143 0.64287 D24 -2.86239 0.00000 0.00000 0.00078 0.00078 -2.86160 D25 -0.79385 0.00000 0.00000 0.00061 0.00061 -0.79324 D26 -2.68502 -0.00004 0.00000 0.00093 0.00093 -2.68410 D27 0.09433 0.00000 0.00000 0.00028 0.00028 0.09461 D28 2.16287 0.00000 0.00000 0.00011 0.00011 2.16298 D29 0.02597 0.00000 0.00000 0.00003 0.00003 0.02600 D30 -3.12072 0.00000 0.00000 0.00004 0.00004 -3.12068 D31 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D32 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D35 -3.13668 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 0.88006 -0.00002 0.00000 -0.00032 -0.00032 0.87974 D38 1.34705 -0.00001 0.00000 -0.00024 -0.00024 1.34681 D39 -1.02184 0.00000 0.00000 0.00011 0.00011 -1.02173 D40 2.68110 -0.00001 0.00000 0.00041 0.00041 2.68151 D41 3.06265 -0.00001 0.00000 -0.00031 -0.00031 3.06234 D42 -2.75354 0.00000 0.00000 -0.00023 -0.00023 -2.75378 D43 1.16076 0.00001 0.00000 0.00012 0.00012 1.16088 D44 -1.41949 -0.00001 0.00000 0.00042 0.00042 -1.41907 D45 -0.88005 0.00002 0.00000 0.00031 0.00031 -0.87974 D46 -1.34706 0.00001 0.00000 0.00026 0.00026 -1.34681 D47 1.02150 0.00000 0.00000 0.00025 0.00025 1.02175 D48 -2.68108 0.00001 0.00000 -0.00043 -0.00043 -2.68152 D49 -3.06266 0.00001 0.00000 0.00031 0.00031 -3.06234 D50 2.75352 0.00000 0.00000 0.00026 0.00026 2.75378 D51 -1.16111 -0.00001 0.00000 0.00026 0.00026 -1.16085 D52 1.41949 0.00000 0.00000 -0.00043 -0.00043 1.41907 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002020 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy= 2.727958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801622 1.412071 -0.048565 2 6 0 0.656275 0.734753 -0.642836 3 6 0 0.653750 -0.725049 -0.653589 4 6 0 1.796732 -1.415008 -0.069393 5 6 0 2.847881 -0.730996 0.443444 6 6 0 2.850385 0.716946 0.454112 7 1 0 1.785767 2.501819 -0.040738 8 1 0 1.777107 -2.504691 -0.077623 9 1 0 3.712722 -1.243438 0.863608 10 1 0 3.716982 1.220147 0.881759 11 6 0 -0.487810 -1.403767 -1.006931 12 1 0 -1.177744 -1.075946 -1.778735 13 1 0 -0.606602 -2.457605 -0.782477 14 6 0 -0.482915 1.422550 -0.986117 15 1 0 -1.173972 1.108522 -1.762637 16 1 0 -0.598070 2.473370 -0.746154 17 16 0 -1.814263 0.001673 0.361522 18 8 0 -1.428632 -0.009073 1.732200 19 8 0 -3.127896 0.008025 -0.192545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457306 0.000000 3 C 2.500189 1.459844 0.000000 4 C 2.827160 2.500190 1.457305 0.000000 5 C 2.435050 2.851590 2.453106 1.354912 0.000000 6 C 1.354912 2.453107 2.851588 2.435050 1.447984 7 H 1.089891 2.181925 3.474151 3.916947 3.437094 8 H 3.916947 3.474152 2.181925 1.089891 2.136366 9 H 3.396482 3.940112 3.453682 2.137976 1.089534 10 H 2.137976 3.453684 3.940111 3.396482 2.180462 11 C 3.753520 2.452501 1.374288 2.469461 3.699059 12 H 4.249746 2.816473 2.177947 3.447365 4.611153 13 H 4.616553 3.435914 2.146357 2.715053 4.051853 14 C 2.469459 1.374286 2.452502 3.753520 4.216113 15 H 3.447368 2.177948 2.816476 4.249749 4.942259 16 H 2.715052 2.146356 3.435914 4.616553 4.853626 17 S 3.902822 2.765808 2.765802 3.902814 4.720074 18 O 3.952887 3.246677 3.246679 3.952893 4.524448 19 O 5.127594 3.879541 3.879537 5.127587 6.054795 6 7 8 9 10 6 C 0.000000 7 H 2.136366 0.000000 8 H 3.437094 5.006654 0.000000 9 H 2.180462 4.307894 2.494650 0.000000 10 H 1.089534 2.494650 4.307894 2.463655 0.000000 11 C 4.216113 4.621286 2.684306 4.600988 5.303994 12 H 4.942256 4.960185 3.696789 5.561177 6.025663 13 H 4.853626 5.556032 2.486183 4.779158 5.915143 14 C 3.699058 2.684303 4.621287 5.303994 4.600986 15 H 4.611155 3.696791 4.960187 6.025666 5.561180 16 H 4.051852 2.486181 5.556032 5.915143 4.779157 17 S 4.720077 4.401450 4.401437 5.687702 5.687706 18 O 4.524444 4.447499 4.447509 5.358323 5.358319 19 O 6.054798 5.512362 5.512351 7.033895 7.033898 11 12 13 14 15 11 C 0.000000 12 H 1.085891 0.000000 13 H 1.084005 1.796585 0.000000 14 C 2.826398 2.711737 3.887464 0.000000 15 H 2.711735 2.184531 3.741643 1.085890 0.000000 16 H 3.887461 3.741643 4.931116 1.084004 1.796583 17 S 2.367995 2.479338 2.969045 2.368018 2.479343 18 O 3.214522 3.678020 3.604808 3.214525 3.678010 19 O 3.102650 2.737532 3.575511 3.102670 2.737536 16 17 18 19 16 H 0.000000 17 S 2.969067 0.000000 18 O 3.604802 1.423933 0.000000 19 O 3.575532 1.425715 2.567573 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 1.801645 1.413578 -0.058783 2 6 0 0.656047 0.729923 -0.645266 3 6 0 0.656044 -0.729920 -0.645266 4 6 0 1.801638 -1.413582 -0.058787 5 6 0 2.852829 -0.723997 0.446443 6 6 0 2.852832 0.723986 0.446446 7 1 0 1.783907 2.503325 -0.058941 8 1 0 1.783895 -2.503329 -0.058947 9 1 0 3.719576 -1.231835 0.868264 10 1 0 3.719581 1.231820 0.868268 11 6 0 -0.485181 -1.413193 -0.990825 12 1 0 -1.177551 -1.092258 -1.763342 13 1 0 -0.601591 -2.465553 -0.758331 14 6 0 -0.485168 1.413205 -0.990830 15 1 0 -1.177552 1.092273 -1.763335 16 1 0 -0.601575 2.465563 -0.758330 17 16 0 -1.810771 -0.000005 0.370465 18 8 0 -1.421808 0.000012 1.740244 19 8 0 -3.125749 -0.000003 -0.180438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052937 0.7011239 0.6546397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7121141573 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:\y3com\e3\3cheleTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000172 -0.000041 -0.000020 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173764160E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001167 0.000000189 0.000000969 2 6 -0.000002419 0.000002625 -0.000001318 3 6 -0.000004136 -0.000003057 -0.000001777 4 6 0.000001299 -0.000000251 0.000001217 5 6 -0.000000663 -0.000001413 -0.000000229 6 6 -0.000000547 0.000001405 -0.000000183 7 1 0.000000037 0.000000035 -0.000000051 8 1 0.000000036 -0.000000024 -0.000000080 9 1 0.000000053 -0.000000026 -0.000000029 10 1 0.000000034 0.000000021 -0.000000018 11 6 0.000005788 -0.000000099 -0.000002370 12 1 -0.000000408 -0.000000092 0.000000917 13 1 -0.000000359 0.000000415 0.000000556 14 6 0.000003656 -0.000000021 -0.000001578 15 1 -0.000000184 -0.000000015 0.000000482 16 1 -0.000000090 0.000000023 0.000000276 17 16 -0.000002666 0.000000766 0.000002567 18 8 -0.000000030 -0.000000330 0.000000764 19 8 -0.000000567 -0.000000149 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005788 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003529 RMS 0.000000622 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03947 0.00537 0.00607 0.00704 0.00833 Eigenvalues --- 0.00859 0.01061 0.01435 0.01509 0.01615 Eigenvalues --- 0.01749 0.01970 0.02127 0.02227 0.02308 Eigenvalues --- 0.02553 0.02864 0.03021 0.03221 0.03521 Eigenvalues --- 0.03623 0.04367 0.06539 0.07900 0.10286 Eigenvalues --- 0.10353 0.10916 0.11042 0.11053 0.11486 Eigenvalues --- 0.14758 0.14861 0.15945 0.22813 0.23449 Eigenvalues --- 0.25908 0.26182 0.26969 0.27096 0.27505 Eigenvalues --- 0.27977 0.30304 0.36437 0.38699 0.42379 Eigenvalues --- 0.49901 0.52503 0.57034 0.60989 0.64285 Eigenvalues --- 0.70711 Eigenvectors required to have negative eigenvalues: R15 R19 D23 D16 D26 1 0.52866 0.52550 -0.29598 0.29431 -0.24245 D13 R16 R20 A29 R7 1 0.24119 0.11686 0.11532 -0.10908 -0.09164 RFO step: Lambda0=4.564158843D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R2 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R5 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R6 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R7 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R8 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47486 0.00000 0.00000 -0.00003 -0.00003 4.47483 R16 4.68527 0.00000 0.00000 0.00000 0.00000 4.68527 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.47491 0.00000 0.00000 -0.00006 -0.00006 4.47484 R20 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68527 R21 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R22 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A6 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09115 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A9 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A10 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59440 0.00000 0.00000 0.00001 0.00001 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97788 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16690 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.59439 0.00000 0.00000 0.00002 0.00002 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18661 0.00000 0.00000 0.00001 0.00001 1.18662 A31 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98241 A32 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A33 1.18660 0.00000 0.00000 0.00001 0.00001 1.18662 A34 0.91242 0.00000 0.00000 0.00001 0.00001 0.91243 A35 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A36 1.47365 0.00000 0.00000 0.00000 0.00000 1.47366 A37 1.98240 0.00000 0.00000 0.00002 0.00002 1.98242 A38 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A39 2.43124 0.00000 0.00000 0.00002 0.00002 2.43126 A40 1.47365 0.00000 0.00000 0.00000 0.00000 1.47366 A41 2.24420 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D2 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D3 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D4 -0.17390 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D5 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D6 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D7 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D8 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.96246 0.00000 0.00000 -0.00001 -0.00001 2.96244 D11 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.68412 0.00000 0.00000 -0.00003 -0.00003 2.68408 D14 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D15 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D16 -0.64285 0.00000 0.00000 -0.00005 -0.00005 -0.64290 D17 2.86160 0.00000 0.00000 -0.00003 -0.00003 2.86157 D18 0.79324 0.00000 0.00000 -0.00001 -0.00001 0.79322 D19 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D20 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D21 -2.98484 0.00000 0.00000 0.00001 0.00001 -2.98483 D22 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D23 0.64287 0.00000 0.00000 0.00003 0.00003 0.64290 D24 -2.86160 0.00000 0.00000 0.00003 0.00003 -2.86157 D25 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D26 -2.68410 0.00000 0.00000 0.00002 0.00002 -2.68408 D27 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D28 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D29 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D30 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D31 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D32 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D35 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D40 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 D41 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16088 0.00000 0.00000 -0.00004 -0.00004 1.16084 D44 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02175 0.00000 0.00000 0.00000 0.00000 1.02175 D48 -2.68152 0.00000 0.00000 0.00000 0.00000 -2.68151 D49 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D50 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16085 0.00000 0.00000 0.00000 0.00000 -1.16085 D52 1.41907 0.00000 0.00000 0.00001 0.00001 1.41907 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy= 1.127007D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4793 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,16) 1.084 -DE/DX = 0.0 ! ! R19 R(14,17) 2.368 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4122 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1427 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4376 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.3818 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.8142 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.8139 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3819 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4122 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1427 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4376 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6235 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6235 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7817 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.1537 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.1926 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3522 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7793 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3255 -DE/DX = 0.0 ! ! A24 A(2,14,15) 124.1541 -DE/DX = 0.0 ! ! A25 A(2,14,16) 121.1927 -DE/DX = 0.0 ! ! A26 A(2,14,17) 91.3516 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7793 -DE/DX = 0.0 ! ! A28 A(16,14,17) 113.3255 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.2805 -DE/DX = 0.0 ! ! A30 A(11,17,15) 67.9876 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.5844 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.1085 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9874 -DE/DX = 0.0 ! ! A34 A(12,17,15) 52.2775 -DE/DX = 0.0 ! ! A35 A(12,17,18) 139.3009 -DE/DX = 0.0 ! ! A36 A(12,17,19) 84.434 -DE/DX = 0.0 ! ! A37 A(14,17,18) 113.5834 -DE/DX = 0.0 ! ! A38 A(14,17,19) 107.1085 -DE/DX = 0.0 ! ! A39 A(15,17,18) 139.2996 -DE/DX = 0.0 ! ! A40 A(15,17,19) 84.434 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4522 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.0194 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5307 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -9.9635 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4898 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.8018 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.5353 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1731 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.7362 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -169.7366 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -0.0003 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 153.7887 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -5.4215 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -123.9297 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -36.8325 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 163.9574 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 45.4491 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.452 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.5308 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -171.019 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 9.9638 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 36.8338 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -163.9579 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -45.4493 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -153.7875 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 5.4208 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 123.9294 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.4898 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.8018 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.5353 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1731 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7193 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7194 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 50.4054 -DE/DX = 0.0 ! ! D38 D(3,11,17,15) 77.1663 -DE/DX = 0.0 ! ! D39 D(3,11,17,18) -58.5407 -DE/DX = 0.0 ! ! D40 D(3,11,17,19) 153.6395 -DE/DX = 0.0 ! ! D41 D(13,11,17,14) 175.4594 -DE/DX = 0.0 ! ! D42 D(13,11,17,15) -157.7797 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) 66.5133 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) -81.3065 -DE/DX = 0.0 ! ! D45 D(2,14,17,11) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,14,17,12) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) 58.542 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -153.6396 -DE/DX = 0.0 ! ! D49 D(16,14,17,11) -175.4593 -DE/DX = 0.0 ! ! D50 D(16,14,17,12) 157.7797 -DE/DX = 0.0 ! ! D51 D(16,14,17,18) -66.5118 -DE/DX = 0.0 ! ! D52 D(16,14,17,19) 81.3066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801622 1.412071 -0.048565 2 6 0 0.656275 0.734753 -0.642836 3 6 0 0.653750 -0.725049 -0.653589 4 6 0 1.796732 -1.415008 -0.069393 5 6 0 2.847881 -0.730996 0.443444 6 6 0 2.850385 0.716946 0.454112 7 1 0 1.785767 2.501819 -0.040738 8 1 0 1.777107 -2.504691 -0.077623 9 1 0 3.712722 -1.243438 0.863608 10 1 0 3.716982 1.220147 0.881759 11 6 0 -0.487810 -1.403767 -1.006931 12 1 0 -1.177744 -1.075946 -1.778735 13 1 0 -0.606602 -2.457605 -0.782477 14 6 0 -0.482915 1.422550 -0.986117 15 1 0 -1.173972 1.108522 -1.762637 16 1 0 -0.598070 2.473370 -0.746154 17 16 0 -1.814263 0.001673 0.361522 18 8 0 -1.428632 -0.009073 1.732200 19 8 0 -3.127896 0.008025 -0.192545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457306 0.000000 3 C 2.500189 1.459844 0.000000 4 C 2.827160 2.500190 1.457305 0.000000 5 C 2.435050 2.851590 2.453106 1.354912 0.000000 6 C 1.354912 2.453107 2.851588 2.435050 1.447984 7 H 1.089891 2.181925 3.474151 3.916947 3.437094 8 H 3.916947 3.474152 2.181925 1.089891 2.136366 9 H 3.396482 3.940112 3.453682 2.137976 1.089534 10 H 2.137976 3.453684 3.940111 3.396482 2.180462 11 C 3.753520 2.452501 1.374288 2.469461 3.699059 12 H 4.249746 2.816473 2.177947 3.447365 4.611153 13 H 4.616553 3.435914 2.146357 2.715053 4.051853 14 C 2.469459 1.374286 2.452502 3.753520 4.216113 15 H 3.447368 2.177948 2.816476 4.249749 4.942259 16 H 2.715052 2.146356 3.435914 4.616553 4.853626 17 S 3.902822 2.765808 2.765802 3.902814 4.720074 18 O 3.952887 3.246677 3.246679 3.952893 4.524448 19 O 5.127594 3.879541 3.879537 5.127587 6.054795 6 7 8 9 10 6 C 0.000000 7 H 2.136366 0.000000 8 H 3.437094 5.006654 0.000000 9 H 2.180462 4.307894 2.494650 0.000000 10 H 1.089534 2.494650 4.307894 2.463655 0.000000 11 C 4.216113 4.621286 2.684306 4.600988 5.303994 12 H 4.942256 4.960185 3.696789 5.561177 6.025663 13 H 4.853626 5.556032 2.486183 4.779158 5.915143 14 C 3.699058 2.684303 4.621287 5.303994 4.600986 15 H 4.611155 3.696791 4.960187 6.025666 5.561180 16 H 4.051852 2.486181 5.556032 5.915143 4.779157 17 S 4.720077 4.401450 4.401437 5.687702 5.687706 18 O 4.524444 4.447499 4.447509 5.358323 5.358319 19 O 6.054798 5.512362 5.512351 7.033895 7.033898 11 12 13 14 15 11 C 0.000000 12 H 1.085891 0.000000 13 H 1.084005 1.796585 0.000000 14 C 2.826398 2.711737 3.887464 0.000000 15 H 2.711735 2.184531 3.741643 1.085890 0.000000 16 H 3.887461 3.741643 4.931116 1.084004 1.796583 17 S 2.367995 2.479338 2.969045 2.368018 2.479343 18 O 3.214522 3.678020 3.604808 3.214525 3.678010 19 O 3.102650 2.737532 3.575511 3.102670 2.737536 16 17 18 19 16 H 0.000000 17 S 2.969067 0.000000 18 O 3.604802 1.423933 0.000000 19 O 3.575532 1.425715 2.567573 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 1.801645 1.413578 -0.058783 2 6 0 0.656047 0.729923 -0.645266 3 6 0 0.656044 -0.729920 -0.645266 4 6 0 1.801638 -1.413582 -0.058787 5 6 0 2.852829 -0.723997 0.446443 6 6 0 2.852832 0.723986 0.446446 7 1 0 1.783907 2.503325 -0.058941 8 1 0 1.783895 -2.503329 -0.058947 9 1 0 3.719576 -1.231835 0.868264 10 1 0 3.719581 1.231820 0.868268 11 6 0 -0.485181 -1.413193 -0.990825 12 1 0 -1.177551 -1.092258 -1.763342 13 1 0 -0.601591 -2.465553 -0.758331 14 6 0 -0.485168 1.413205 -0.990830 15 1 0 -1.177552 1.092273 -1.763335 16 1 0 -0.601575 2.465563 -0.758330 17 16 0 -1.810771 -0.000005 0.370465 18 8 0 -1.421808 0.000012 1.740244 19 8 0 -3.125749 -0.000003 -0.180438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052937 0.7011239 0.6546397 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 2 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03733 3 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 4 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY -0.01004 -0.06035 0.00581 0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.06067 0.41303 -0.05960 -0.25025 -0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 11 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 13 4 C 1S 0.01806 0.32673 -0.04902 0.17465 -0.38235 14 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 15 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 16 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 17 5 C 1S 0.00848 0.29617 -0.04784 0.38778 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 22 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 23 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 25 7 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 26 8 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 27 9 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 28 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 29 11 C 1S 0.06749 0.19936 -0.05041 -0.31640 -0.30271 30 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 31 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 33 12 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 34 13 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 35 14 C 1S 0.06749 0.19936 -0.05041 -0.31640 0.30271 36 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 37 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 38 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 39 15 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 40 16 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 41 17 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 42 1PX 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0.83412 41 17 S 1S 1.80178 42 1PX 0.81610 43 1PY 0.75529 44 1PZ 0.80752 45 1D 0 0.10734 46 1D+1 0.20229 47 1D-1 0.05505 48 1D+2 0.06771 49 1D-2 0.04651 50 18 O 1S 1.87481 51 1PX 1.66810 52 1PY 1.63618 53 1PZ 1.46482 54 19 O 1S 1.87419 55 1PX 1.51517 56 1PY 1.64441 57 1PZ 1.63911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172169 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 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0.051209 3 C 0.051203 4 C -0.172169 5 C -0.125513 6 C -0.125512 7 H 0.155486 8 H 0.155486 9 H 0.150227 10 H 0.150227 11 C -0.412632 12 H 0.175703 13 H 0.165884 14 C -0.412635 15 H 0.175703 16 H 0.165885 17 S 1.340403 18 O -0.643909 19 O -0.672875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016684 2 C 0.051209 3 C 0.051203 4 C -0.016683 5 C 0.024714 6 C 0.024715 11 C -0.071045 14 C -0.071047 17 S 1.340403 18 O -0.643909 19 O -0.672875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= -0.0001 Z= -1.9529 Tot= 3.7679 N-N= 3.377121141573D+02 E-N=-6.035231287032D+02 KE=-3.434126039473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911280 2 O -1.109519 -1.101018 3 O -1.091789 -0.871273 4 O -1.031674 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859476 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607865 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606867 14 O -0.554957 -0.472073 15 O -0.552545 -0.403009 16 O -0.541595 -0.426804 17 O -0.537174 -0.519992 18 O -0.532717 -0.426759 19 O -0.521924 -0.533828 20 O -0.512253 -0.481294 21 O -0.481915 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381818 27 O -0.398901 -0.404880 28 O -0.329451 -0.289405 29 O -0.329427 -0.354863 30 V -0.054840 -0.293510 31 V -0.015584 -0.176834 32 V 0.016251 -0.263523 33 V 0.027783 -0.230584 34 V 0.046743 -0.097465 35 V 0.082053 -0.238586 36 V 0.102043 -0.037333 37 V 0.130768 -0.214235 38 V 0.134065 -0.206933 39 V 0.148558 -0.229273 40 V 0.159656 -0.195998 41 V 0.169937 -0.217926 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235346 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204242 -0.244156 48 V 0.208171 -0.268416 49 V 0.213879 -0.230416 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224934 53 V 0.289537 -0.077377 54 V 0.292943 -0.123734 55 V 0.301229 -0.085606 56 V 0.302115 -0.106763 57 V 0.337424 -0.036236 Total kinetic energy from orbitals=-3.434126039473D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|MW4015|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,1.8016221281, 1.4120712709,-0.0485645931|C,0.6562745039,0.7347527874,-0.6428362404|C ,0.6537501013,-0.7250489545,-0.6535889086|C,1.796732392,-1.415007728,- 0.0693925175|C,2.8478808086,-0.7309961163,0.4434442866|C,2.8503846217, 0.7169459766,0.454112167|H,1.7857665959,2.5018192166,-0.0407382768|H,1 .7771073541,-2.5046913484,-0.0776226398|H,3.712722067,-1.2434375706,0. 8636079195|H,3.7169820732,1.2201467892,0.8817593931|C,-0.4878099625,-1 .4037669971,-1.0069305821|H,-1.1777442811,-1.0759459906,-1.7787353197| H,-0.6066016378,-2.4576052906,-0.7824767241|C,-0.482915394,1.422550449 2,-0.9861170646|H,-1.1739716493,1.1085223895,-1.7626373933|H,-0.598069 7909,2.4733699647,-0.7461539031|S,-1.8142627788,0.001672508,0.36152178 89|O,-1.4286322081,-0.0090734195,1.7321998537|O,-3.1278959432,0.008025 0637,-0.1925452458||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RM SD=5.574e-009|RMSF=1.491e-006|Dipole=1.2695916,0.0034194,-0.7652595|PG =C01 [X(C8H8O2S1)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:56:31 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:\y3com\e3\3cheleTSpm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8016221281,1.4120712709,-0.0485645931 C,0,0.6562745039,0.7347527874,-0.6428362404 C,0,0.6537501013,-0.7250489545,-0.6535889086 C,0,1.796732392,-1.415007728,-0.0693925175 C,0,2.8478808086,-0.7309961163,0.4434442866 C,0,2.8503846217,0.7169459766,0.454112167 H,0,1.7857665959,2.5018192166,-0.0407382768 H,0,1.7771073541,-2.5046913484,-0.0776226398 H,0,3.712722067,-1.2434375706,0.8636079195 H,0,3.7169820732,1.2201467892,0.8817593931 C,0,-0.4878099625,-1.4037669971,-1.0069305821 H,0,-1.1777442811,-1.0759459906,-1.7787353197 H,0,-0.6066016378,-2.4576052906,-0.7824767241 C,0,-0.482915394,1.4225504492,-0.9861170646 H,0,-1.1739716493,1.1085223895,-1.7626373933 H,0,-0.5980697909,2.4733699647,-0.7461539031 S,0,-1.8142627788,0.001672508,0.3615217889 O,0,-1.4286322081,-0.0090734195,1.7321998537 O,0,-3.1278959432,0.0080250637,-0.1925452458 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3549 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4793 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.368 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4793 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4122 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1427 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4376 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.3818 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.8142 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9776 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.8139 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.3819 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4122 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1427 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4376 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.6235 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7817 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7817 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.1537 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 121.1926 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 91.3522 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7793 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 113.3255 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 124.1541 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 121.1927 calculate D2E/DX2 analytically ! ! A26 A(2,14,17) 91.3516 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.7793 calculate D2E/DX2 analytically ! ! A28 A(16,14,17) 113.3255 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 73.2805 calculate D2E/DX2 analytically ! ! A30 A(11,17,15) 67.9876 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.5844 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 107.1085 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.9874 calculate D2E/DX2 analytically ! ! A34 A(12,17,15) 52.2775 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 139.3009 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 84.434 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 113.5834 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 107.1085 calculate D2E/DX2 analytically ! ! A39 A(15,17,18) 139.2996 calculate D2E/DX2 analytically ! ! A40 A(15,17,19) 84.434 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5834 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4522 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.0194 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5307 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -9.9635 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4898 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.8018 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.5353 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1731 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 169.7362 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -169.7366 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.0003 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 153.7887 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -5.4215 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) -123.9297 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -36.8325 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 163.9574 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) 45.4491 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.452 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.5308 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -171.019 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 9.9638 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 36.8338 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -163.9579 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -45.4493 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -153.7875 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 5.4208 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 123.9294 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 1.4898 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.8018 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.5353 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.1731 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7193 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.7194 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) 50.4054 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,15) 77.1663 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,18) -58.5407 calculate D2E/DX2 analytically ! ! D40 D(3,11,17,19) 153.6395 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,14) 175.4594 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,15) -157.7797 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) 66.5133 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -81.3065 calculate D2E/DX2 analytically ! ! D45 D(2,14,17,11) -50.4055 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,12) -77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) 58.542 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) -153.6396 calculate D2E/DX2 analytically ! ! D49 D(16,14,17,11) -175.4593 calculate D2E/DX2 analytically ! ! D50 D(16,14,17,12) 157.7797 calculate D2E/DX2 analytically ! ! D51 D(16,14,17,18) -66.5118 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,19) 81.3066 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 1.801622 1.412071 -0.048565 2 6 0 0.656275 0.734753 -0.642836 3 6 0 0.653750 -0.725049 -0.653589 4 6 0 1.796732 -1.415008 -0.069393 5 6 0 2.847881 -0.730996 0.443444 6 6 0 2.850385 0.716946 0.454112 7 1 0 1.785767 2.501819 -0.040738 8 1 0 1.777107 -2.504691 -0.077623 9 1 0 3.712722 -1.243438 0.863608 10 1 0 3.716982 1.220147 0.881759 11 6 0 -0.487810 -1.403767 -1.006931 12 1 0 -1.177744 -1.075946 -1.778735 13 1 0 -0.606602 -2.457605 -0.782477 14 6 0 -0.482915 1.422550 -0.986117 15 1 0 -1.173972 1.108522 -1.762637 16 1 0 -0.598070 2.473370 -0.746154 17 16 0 -1.814263 0.001673 0.361522 18 8 0 -1.428632 -0.009073 1.732200 19 8 0 -3.127896 0.008025 -0.192545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457306 0.000000 3 C 2.500189 1.459844 0.000000 4 C 2.827160 2.500190 1.457305 0.000000 5 C 2.435050 2.851590 2.453106 1.354912 0.000000 6 C 1.354912 2.453107 2.851588 2.435050 1.447984 7 H 1.089891 2.181925 3.474151 3.916947 3.437094 8 H 3.916947 3.474152 2.181925 1.089891 2.136366 9 H 3.396482 3.940112 3.453682 2.137976 1.089534 10 H 2.137976 3.453684 3.940111 3.396482 2.180462 11 C 3.753520 2.452501 1.374288 2.469461 3.699059 12 H 4.249746 2.816473 2.177947 3.447365 4.611153 13 H 4.616553 3.435914 2.146357 2.715053 4.051853 14 C 2.469459 1.374286 2.452502 3.753520 4.216113 15 H 3.447368 2.177948 2.816476 4.249749 4.942259 16 H 2.715052 2.146356 3.435914 4.616553 4.853626 17 S 3.902822 2.765808 2.765802 3.902814 4.720074 18 O 3.952887 3.246677 3.246679 3.952893 4.524448 19 O 5.127594 3.879541 3.879537 5.127587 6.054795 6 7 8 9 10 6 C 0.000000 7 H 2.136366 0.000000 8 H 3.437094 5.006654 0.000000 9 H 2.180462 4.307894 2.494650 0.000000 10 H 1.089534 2.494650 4.307894 2.463655 0.000000 11 C 4.216113 4.621286 2.684306 4.600988 5.303994 12 H 4.942256 4.960185 3.696789 5.561177 6.025663 13 H 4.853626 5.556032 2.486183 4.779158 5.915143 14 C 3.699058 2.684303 4.621287 5.303994 4.600986 15 H 4.611155 3.696791 4.960187 6.025666 5.561180 16 H 4.051852 2.486181 5.556032 5.915143 4.779157 17 S 4.720077 4.401450 4.401437 5.687702 5.687706 18 O 4.524444 4.447499 4.447509 5.358323 5.358319 19 O 6.054798 5.512362 5.512351 7.033895 7.033898 11 12 13 14 15 11 C 0.000000 12 H 1.085891 0.000000 13 H 1.084005 1.796585 0.000000 14 C 2.826398 2.711737 3.887464 0.000000 15 H 2.711735 2.184531 3.741643 1.085890 0.000000 16 H 3.887461 3.741643 4.931116 1.084004 1.796583 17 S 2.367995 2.479338 2.969045 2.368018 2.479343 18 O 3.214522 3.678020 3.604808 3.214525 3.678010 19 O 3.102650 2.737532 3.575511 3.102670 2.737536 16 17 18 19 16 H 0.000000 17 S 2.969067 0.000000 18 O 3.604802 1.423933 0.000000 19 O 3.575532 1.425715 2.567573 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 1.801645 1.413578 -0.058783 2 6 0 0.656047 0.729923 -0.645266 3 6 0 0.656044 -0.729920 -0.645266 4 6 0 1.801638 -1.413582 -0.058787 5 6 0 2.852829 -0.723997 0.446443 6 6 0 2.852832 0.723986 0.446446 7 1 0 1.783907 2.503325 -0.058941 8 1 0 1.783895 -2.503329 -0.058947 9 1 0 3.719576 -1.231835 0.868264 10 1 0 3.719581 1.231820 0.868268 11 6 0 -0.485181 -1.413193 -0.990825 12 1 0 -1.177551 -1.092258 -1.763342 13 1 0 -0.601591 -2.465553 -0.758331 14 6 0 -0.485168 1.413205 -0.990830 15 1 0 -1.177552 1.092273 -1.763335 16 1 0 -0.601575 2.465563 -0.758330 17 16 0 -1.810771 -0.000005 0.370465 18 8 0 -1.421808 0.000012 1.740244 19 8 0 -3.125749 -0.000003 -0.180438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052937 0.7011239 0.6546397 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.404615543172 2.671274976113 -0.111084418485 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 1.239749101503 1.379355056021 -1.219376148114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239743243349 -1.379349403546 -1.219375398254 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 3.404602419156 -2.671283061676 -0.111090726084 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 5.391064670098 -1.368156302033 0.843655789496 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.391070339762 1.368136062940 0.843659899729 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.371095389945 4.730598399280 -0.111382523738 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.371072252337 -4.730606351870 -0.111393550053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.028980711727 -2.327831486355 1.640781238697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.028990214708 2.327801581715 1.640789614782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.916859964417 -2.670548037999 -1.872387076439 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.225249692265 -2.064068778677 -3.332233237017 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 34 - 34 -1.136841774438 -4.659220219906 -1.433037133438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.916835263016 2.670570730290 -1.872397420854 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.225250190463 2.064096449003 -3.332220204396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.136812866001 4.659239335684 -1.433035835397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.421861131033 -0.000009291989 0.700078292162 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.686827923968 0.000022224827 3.288584212426 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.906810386866 -0.000004772041 -0.340977718676 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7121141573 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:\y3com\e3\3cheleTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173763887E-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=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 2 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03733 3 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 4 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY -0.01004 -0.06035 0.00581 0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.06067 0.41303 -0.05960 -0.25025 -0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 11 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 13 4 C 1S 0.01806 0.32673 -0.04902 0.17465 -0.38235 14 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 15 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 16 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 17 5 C 1S 0.00848 0.29617 -0.04784 0.38778 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 22 1PX -0.00569 -0.09897 0.01417 -0.03797 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0.83412 41 17 S 1S 1.80178 42 1PX 0.81610 43 1PY 0.75529 44 1PZ 0.80752 45 1D 0 0.10734 46 1D+1 0.20229 47 1D-1 0.05505 48 1D+2 0.06771 49 1D-2 0.04651 50 18 O 1S 1.87481 51 1PX 1.66810 52 1PY 1.63618 53 1PZ 1.46482 54 19 O 1S 1.87419 55 1PX 1.51517 56 1PY 1.64441 57 1PZ 1.63911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172169 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 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0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412632 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412635 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659597 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643909 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672875 Mulliken charges: 1 1 C -0.172170 2 C 0.051209 3 C 0.051203 4 C -0.172169 5 C -0.125513 6 C -0.125512 7 H 0.155486 8 H 0.155486 9 H 0.150227 10 H 0.150227 11 C -0.412632 12 H 0.175703 13 H 0.165884 14 C -0.412635 15 H 0.175703 16 H 0.165885 17 S 1.340403 18 O -0.643909 19 O -0.672875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016684 2 C 0.051209 3 C 0.051203 4 C -0.016683 5 C 0.024714 6 C 0.024715 11 C -0.071045 14 C -0.071047 17 S 1.340403 18 O -0.643909 19 O -0.672875 APT charges: 1 1 C -0.166461 2 C -0.081987 3 C -0.082008 4 C -0.166457 5 C -0.161558 6 C -0.161551 7 H 0.179004 8 H 0.179004 9 H 0.190464 10 H 0.190463 11 C -0.264649 12 H 0.123259 13 H 0.220280 14 C -0.264661 15 H 0.123259 16 H 0.220280 17 S 1.671553 18 O -0.792378 19 O -0.955851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012543 2 C -0.081987 3 C -0.082008 4 C 0.012547 5 C 0.028906 6 C 0.028912 11 C 0.078890 14 C 0.078878 17 S 1.671553 18 O -0.792378 19 O -0.955851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= -0.0001 Z= -1.9529 Tot= 3.7679 N-N= 3.377121141573D+02 E-N=-6.035231287032D+02 KE=-3.434126039449D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911280 2 O -1.109519 -1.101018 3 O -1.091789 -0.871273 4 O -1.031674 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859476 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607865 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606867 14 O -0.554957 -0.472073 15 O -0.552545 -0.403009 16 O -0.541595 -0.426804 17 O -0.537174 -0.519992 18 O -0.532717 -0.426759 19 O -0.521924 -0.533828 20 O -0.512253 -0.481294 21 O -0.481915 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381818 27 O -0.398901 -0.404880 28 O -0.329451 -0.289405 29 O -0.329427 -0.354863 30 V -0.054840 -0.293510 31 V -0.015584 -0.176834 32 V 0.016251 -0.263523 33 V 0.027783 -0.230584 34 V 0.046743 -0.097465 35 V 0.082053 -0.238586 36 V 0.102043 -0.037333 37 V 0.130768 -0.214235 38 V 0.134065 -0.206933 39 V 0.148558 -0.229273 40 V 0.159656 -0.195998 41 V 0.169937 -0.217926 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235346 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204242 -0.244156 48 V 0.208171 -0.268416 49 V 0.213879 -0.230416 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224934 53 V 0.289537 -0.077377 54 V 0.292943 -0.123734 55 V 0.301229 -0.085606 56 V 0.302115 -0.106763 57 V 0.337424 -0.036236 Total kinetic energy from orbitals=-3.434126039449D+01 Exact polarizability: 160.784 0.001 107.372 19.756 0.000 61.762 Approx polarizability: 131.069 0.000 83.335 27.280 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.6615 -1.5025 -1.4889 -0.2560 -0.0181 0.8145 Low frequencies --- 1.4743 73.6338 77.7465 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121843 77.6613389 29.4633061 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.6615 73.6338 77.7465 Red. masses -- 5.9710 7.6309 6.2040 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2110 3.4690 1.5957 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 4 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 7 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 8 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 9 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 14 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 15 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 16 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9686 149.9307 165.3705 Red. masses -- 6.5297 10.1525 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9916 16.4911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 3 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 4 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 6 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 7 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 8 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 9 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 12 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 13 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 14 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 15 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 16 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 18 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 227.6270 241.4410 287.6700 Red. masses -- 5.2895 13.2192 3.8463 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2492 83.8300 24.9321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 2 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 3 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 4 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 6 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 7 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 8 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 9 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 11 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 12 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 13 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 14 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 15 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 16 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.2147 410.2174 442.5091 Red. masses -- 3.6330 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4896 0.5064 0.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 3 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 4 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 6 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 0.10 0.02 -0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 8 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 9 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 11 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 12 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 14 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 15 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 16 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2717 486.3386 558.3647 Red. masses -- 2.9831 4.8320 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1043 0.3610 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 4 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 7 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 8 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 9 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 13 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 15 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 16 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2476 729.4301 741.3190 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3455 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.02 0.01 -0.02 0.01 0.00 0.01 2 6 -0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 3 6 0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 4 6 0.00 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 5 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 6 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 0.01 0.00 7 1 0.20 -0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 8 1 -0.20 -0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 9 1 0.06 0.03 -0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 10 1 -0.06 0.03 0.07 -0.09 0.00 0.21 0.02 -0.01 0.01 11 6 -0.02 0.04 0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 12 1 -0.16 -0.06 0.12 -0.27 0.15 0.32 0.28 -0.17 -0.34 13 1 0.02 0.06 0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 14 6 0.02 0.04 -0.03 -0.02 -0.02 0.05 -0.02 -0.01 0.04 15 1 0.16 -0.06 -0.12 -0.27 -0.15 0.32 -0.28 -0.17 0.34 16 1 -0.02 0.06 -0.17 0.19 0.10 -0.38 0.22 0.13 -0.45 17 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0154 820.6281 859.5272 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9811 2.3847 6.3433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 2 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 4 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 5 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 8 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 9 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 10 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 11 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 12 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 13 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 14 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 15 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 16 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3095 944.5316 955.8837 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6568 7.1868 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.10 0.02 0.06 0.05 0.04 0.09 0.00 2 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 3 6 0.03 0.00 -0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 4 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 5 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 6 6 0.03 0.01 -0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 7 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 0.05 0.08 0.11 8 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.11 9 1 0.16 0.03 -0.31 -0.04 0.04 0.22 0.03 -0.14 -0.20 10 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 11 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 12 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 13 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 14 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 15 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 -0.30 0.39 0.01 16 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6657 976.2029 985.6467 Red. masses -- 1.6689 2.9042 1.6946 Frc consts -- 0.8999 1.6306 0.9700 IR Inten -- 21.3388 194.9093 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 3 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 4 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 6 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 7 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 8 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 9 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 11 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 0.01 -0.01 0.01 12 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 13 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 14 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 15 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 16 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1372 1049.1260 1103.5146 Red. masses -- 1.7311 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3628 2.1925 3.3098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 -0.06 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 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 0.01 4 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.02 0.06 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 -0.03 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.15 -0.03 7 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 8 1 -0.09 0.03 0.05 -0.03 0.01 0.01 0.53 0.06 0.27 9 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 10 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 11 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 12 1 -0.30 0.19 0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 13 1 -0.25 0.15 0.35 -0.29 0.11 0.31 0.04 0.01 0.03 14 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 -0.01 -0.01 15 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 -0.05 0.03 0.02 16 1 -0.25 -0.15 0.35 0.29 0.11 -0.31 0.04 -0.01 0.03 17 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0155 1193.3607 1223.1944 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6456 IR Inten -- 11.2417 1.5611 220.8423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 2 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 8 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 9 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 10 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 11 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 13 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 14 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 16 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8141 1304.7045 1314.1198 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4121 56.0307 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 4 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 7 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 8 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 9 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 12 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 13 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 14 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 15 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 16 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7712 1381.9438 1449.3265 Red. masses -- 2.0054 1.9509 6.6480 Frc consts -- 2.1686 2.1952 8.2276 IR Inten -- 0.1101 1.9060 28.9074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 2 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 4 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 5 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 7 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 8 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 9 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 10 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 11 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 12 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 13 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 14 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 15 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 16 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4020 1640.6132 1652.0061 Red. masses -- 7.0147 9.5787 9.8628 Frc consts -- 9.7052 15.1903 15.8590 IR Inten -- 73.3602 3.5659 2.3318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 -0.29 0.21 -0.14 2 6 0.28 -0.26 0.09 0.43 -0.17 0.16 -0.14 0.06 -0.05 3 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 -0.14 -0.06 -0.05 4 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 -0.29 -0.21 -0.14 5 6 0.08 0.02 0.04 0.08 0.05 0.04 0.28 0.32 0.14 6 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 0.28 -0.32 0.14 7 1 0.24 0.04 0.09 0.09 -0.03 0.03 -0.04 0.18 -0.01 8 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 -0.04 -0.18 -0.01 9 1 0.10 0.08 0.04 0.00 -0.12 0.01 0.19 0.04 0.10 10 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 0.19 -0.04 0.10 11 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 0.13 0.07 0.05 12 1 -0.24 0.21 0.14 0.18 -0.11 0.07 0.08 -0.04 0.04 13 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 -0.01 0.06 -0.03 14 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 0.13 -0.07 0.05 15 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 0.08 0.04 0.04 16 1 -0.09 0.12 0.06 0.06 0.17 0.06 -0.01 -0.06 -0.03 17 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2802 2698.7273 2702.1282 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4878 17.2375 90.0437 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.16 0.18 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 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.16 -0.18 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 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 8 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 9 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 12 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 13 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 14 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 15 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 16 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0355 2748.4196 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4792 53.1478 58.9267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 9 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 16 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0134 2761.6557 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1110 249.3927 21.1319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 7 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 8 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 9 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 10 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 12 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 13 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 14 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 15 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 16 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.988482574.068802756.84663 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00529 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55393 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.86 140.95 215.72 237.93 (Kelvin) 327.50 347.38 413.89 526.90 590.21 636.67 646.40 699.73 803.36 1019.01 1049.49 1066.59 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.25 2204.78 2360.47 2376.87 2488.05 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188560D-43 -43.724549 -100.679496 Total V=0 0.613526D+17 16.787833 38.655414 Vib (Bot) 0.243475D-57 -57.613545 -132.660089 Vib (Bot) 1 0.279951D+01 0.447082 1.029445 Vib (Bot) 2 0.264982D+01 0.423217 0.974493 Vib (Bot) 3 0.209565D+01 0.321318 0.739863 Vib (Bot) 4 0.135244D+01 0.131120 0.301914 Vib (Bot) 5 0.122045D+01 0.086520 0.199221 Vib (Bot) 6 0.866162D+00 -0.062401 -0.143683 Vib (Bot) 7 0.811593D+00 -0.090662 -0.208757 Vib (Bot) 8 0.665608D+00 -0.176781 -0.407054 Vib (Bot) 9 0.498418D+00 -0.302407 -0.696317 Vib (Bot) 10 0.431219D+00 -0.365302 -0.841140 Vib (Bot) 11 0.389880D+00 -0.409069 -0.941916 Vib (Bot) 12 0.381926D+00 -0.418021 -0.962528 Vib (Bot) 13 0.342015D+00 -0.465955 -1.072902 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277275 Vib (V=0) 0.792205D+03 2.898837 6.674820 Vib (V=0) 1 0.334381D+01 0.524242 1.207112 Vib (V=0) 2 0.319658D+01 0.504686 1.162083 Vib (V=0) 3 0.265447D+01 0.423978 0.976245 Vib (V=0) 4 0.194191D+01 0.288229 0.663673 Vib (V=0) 5 0.181890D+01 0.259809 0.598233 Vib (V=0) 6 0.150012D+01 0.176126 0.405544 Vib (V=0) 7 0.145325D+01 0.162340 0.373801 Vib (V=0) 8 0.133249D+01 0.124663 0.287047 Vib (V=0) 9 0.120599D+01 0.081343 0.187300 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054628 0.125786 Vib (V=0) 12 0.112918D+01 0.052763 0.121492 Vib (V=0) 13 0.110578D+01 0.043670 0.100554 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904651D+06 5.956481 13.715305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001169 0.000000189 0.000000969 2 6 -0.000002421 0.000002624 -0.000001317 3 6 -0.000004137 -0.000003056 -0.000001776 4 6 0.000001300 -0.000000251 0.000001217 5 6 -0.000000663 -0.000001415 -0.000000229 6 6 -0.000000548 0.000001406 -0.000000183 7 1 0.000000037 0.000000035 -0.000000051 8 1 0.000000036 -0.000000024 -0.000000080 9 1 0.000000053 -0.000000026 -0.000000029 10 1 0.000000034 0.000000021 -0.000000019 11 6 0.000005788 -0.000000099 -0.000002371 12 1 -0.000000408 -0.000000092 0.000000917 13 1 -0.000000358 0.000000414 0.000000557 14 6 0.000003656 -0.000000021 -0.000001579 15 1 -0.000000184 -0.000000015 0.000000483 16 1 -0.000000090 0.000000023 0.000000276 17 16 -0.000002666 0.000000766 0.000002565 18 8 -0.000000029 -0.000000330 0.000000765 19 8 -0.000000567 -0.000000149 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005788 RMS 0.000001491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003530 RMS 0.000000622 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 --- -0.04102 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55779 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R15 R19 D23 D16 D26 1 0.52913 0.52912 -0.29144 0.29144 -0.24289 D13 R16 R20 A29 R7 1 0.24289 0.11450 0.11450 -0.10810 -0.09883 Angle between quadratic step and forces= 103.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R2 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R5 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R6 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R7 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R8 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47486 0.00000 0.00000 -0.00002 -0.00002 4.47484 R16 4.68527 0.00000 0.00000 -0.00001 -0.00001 4.68526 R17 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.47491 0.00000 0.00000 -0.00007 -0.00007 4.47484 R20 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68526 R21 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R22 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A6 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09115 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A9 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A10 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59440 0.00000 0.00000 0.00001 0.00001 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97789 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.59439 0.00000 0.00000 0.00002 0.00002 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18661 0.00000 0.00000 0.00001 0.00001 1.18662 A31 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A32 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A33 1.18660 0.00000 0.00000 0.00001 0.00001 1.18662 A34 0.91242 0.00000 0.00000 0.00001 0.00001 0.91243 A35 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A36 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A37 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A38 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A39 2.43124 0.00000 0.00000 0.00002 0.00002 2.43125 A40 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A41 2.24420 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D2 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D3 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D4 -0.17390 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D5 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D6 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D7 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D8 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.96246 0.00000 0.00000 -0.00001 -0.00001 2.96244 D11 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D14 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D15 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D16 -0.64285 0.00000 0.00000 -0.00005 -0.00005 -0.64290 D17 2.86160 0.00000 0.00000 -0.00002 -0.00002 2.86157 D18 0.79324 0.00000 0.00000 -0.00001 -0.00001 0.79322 D19 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D20 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D21 -2.98484 0.00000 0.00000 0.00001 0.00001 -2.98483 D22 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D23 0.64287 0.00000 0.00000 0.00003 0.00003 0.64290 D24 -2.86160 0.00000 0.00000 0.00003 0.00003 -2.86157 D25 -0.79324 0.00000 0.00000 0.00002 0.00002 -0.79322 D26 -2.68410 0.00000 0.00000 0.00002 0.00002 -2.68408 D27 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D28 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D29 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D30 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D31 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D32 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D35 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D40 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 D41 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16088 0.00000 0.00000 -0.00003 -0.00003 1.16084 D44 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02175 0.00000 0.00000 0.00000 0.00000 1.02176 D48 -2.68152 0.00000 0.00000 0.00000 0.00000 -2.68151 D49 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D50 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16085 0.00000 0.00000 0.00001 0.00001 -1.16084 D52 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy= 1.153108D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4793 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,16) 1.084 -DE/DX = 0.0 ! ! R19 R(14,17) 2.368 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4122 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1427 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4376 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.3818 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.8142 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9776 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.8139 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3819 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4122 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1427 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4376 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6235 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6235 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7817 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.1537 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.1926 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3522 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7793 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3255 -DE/DX = 0.0 ! ! A24 A(2,14,15) 124.1541 -DE/DX = 0.0 ! ! A25 A(2,14,16) 121.1927 -DE/DX = 0.0 ! ! A26 A(2,14,17) 91.3516 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7793 -DE/DX = 0.0 ! ! A28 A(16,14,17) 113.3255 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.2805 -DE/DX = 0.0 ! ! A30 A(11,17,15) 67.9876 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.5844 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.1085 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9874 -DE/DX = 0.0 ! ! A34 A(12,17,15) 52.2775 -DE/DX = 0.0 ! ! A35 A(12,17,18) 139.3009 -DE/DX = 0.0 ! ! A36 A(12,17,19) 84.434 -DE/DX = 0.0 ! ! A37 A(14,17,18) 113.5834 -DE/DX = 0.0 ! ! A38 A(14,17,19) 107.1085 -DE/DX = 0.0 ! ! A39 A(15,17,18) 139.2996 -DE/DX = 0.0 ! ! A40 A(15,17,19) 84.434 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4522 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.0194 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5307 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -9.9635 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4898 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.8018 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.5353 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1731 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.7362 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -169.7366 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -0.0003 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 153.7887 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -5.4215 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -123.9297 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -36.8325 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 163.9574 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 45.4491 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.452 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.5308 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -171.019 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 9.9638 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 36.8338 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -163.9579 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -45.4493 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -153.7875 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 5.4208 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 123.9294 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.4898 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.8018 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.5353 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1731 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7193 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7194 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 50.4054 -DE/DX = 0.0 ! ! D38 D(3,11,17,15) 77.1663 -DE/DX = 0.0 ! ! D39 D(3,11,17,18) -58.5407 -DE/DX = 0.0 ! ! D40 D(3,11,17,19) 153.6395 -DE/DX = 0.0 ! ! D41 D(13,11,17,14) 175.4594 -DE/DX = 0.0 ! ! D42 D(13,11,17,15) -157.7797 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) 66.5133 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) -81.3065 -DE/DX = 0.0 ! ! D45 D(2,14,17,11) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,14,17,12) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) 58.542 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -153.6396 -DE/DX = 0.0 ! ! D49 D(16,14,17,11) -175.4593 -DE/DX = 0.0 ! ! D50 D(16,14,17,12) 157.7797 -DE/DX = 0.0 ! ! D51 D(16,14,17,18) -66.5118 -DE/DX = 0.0 ! ! 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:56:37 2017.