Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------- CT_exoTS -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60835 -0.57299 -0.77554 C 0.69693 0.88007 -0.52401 C 1.89067 1.37574 0.16984 C 2.87272 0.54327 0.57494 C 2.77165 -0.89054 0.34935 C 1.69855 -1.41627 -0.27904 C -0.52204 -1.11775 -1.29576 C -0.34871 1.699 -0.7859 H 1.95054 2.45169 0.33437 H 3.76422 0.91036 1.08257 H 3.58961 -1.5147 0.7083 H 1.6072 -2.48897 -0.45107 H -0.67691 -2.19058 -1.33134 H -1.16566 1.48273 -1.46351 S -1.82505 -0.05407 0.41618 O -3.10393 0.09591 -0.18671 O -1.43105 -0.46208 1.71722 H -0.36684 2.73132 -0.45675 H -1.23045 -0.59048 -1.92872 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.75D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3584 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.467 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3537 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3496 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.455 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3501 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.5159 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4218 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4193 calculate D2E/DX2 analytically ! ! R21 R(15,19) 2.4779 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6357 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.6342 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2128 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.4932 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.0476 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.0399 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.7159 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5695 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7145 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.8287 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.4565 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7379 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.4669 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.795 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6732 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.7781 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5454 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.8776 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.0502 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.8243 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.5994 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.5825 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 125.6471 calculate D2E/DX2 analytically ! ! A25 A(2,8,18) 122.0346 calculate D2E/DX2 analytically ! ! A26 A(14,8,18) 111.5667 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 81.5037 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 66.1402 calculate D2E/DX2 analytically ! ! A29 A(7,15,16) 103.4522 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 112.0708 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 81.6341 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 141.9724 calculate D2E/DX2 analytically ! ! A33 A(14,15,19) 50.3803 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.9684 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 80.6423 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 137.6157 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.7811 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.8616 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 173.6305 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.9877 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.092 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 178.5604 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -173.8916 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 6.7609 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -169.3193 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -52.3776 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 26.8792 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 2.2357 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 119.1774 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -161.5658 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.4159 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.0314 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 172.2275 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -8.3252 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -21.2927 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,18) 169.4922 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 166.3259 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,18) -2.8892 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.7694 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 179.4485 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.8101 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 0.0279 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.5242 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.3111 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -179.6844 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.4803 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.9565 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.7269 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.2154 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1011 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,14) 78.8672 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,16) 153.2401 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,17) -59.7315 calculate D2E/DX2 analytically ! ! D38 D(13,7,15,14) -156.2155 calculate D2E/DX2 analytically ! ! D39 D(13,7,15,16) -81.8425 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,17) 65.1858 calculate D2E/DX2 analytically ! ! D41 D(2,8,14,15) 73.7047 calculate D2E/DX2 analytically ! ! D42 D(18,8,14,15) -116.1163 calculate D2E/DX2 analytically ! ! D43 D(8,14,15,7) -94.151 calculate D2E/DX2 analytically ! ! D44 D(8,14,15,16) 157.0559 calculate D2E/DX2 analytically ! ! D45 D(8,14,15,17) 1.6681 calculate D2E/DX2 analytically ! ! D46 D(8,14,15,19) -118.2006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608351 -0.572990 -0.775537 2 6 0 0.696934 0.880070 -0.524011 3 6 0 1.890672 1.375737 0.169835 4 6 0 2.872716 0.543270 0.574939 5 6 0 2.771653 -0.890537 0.349353 6 6 0 1.698553 -1.416274 -0.279044 7 6 0 -0.522035 -1.117752 -1.295763 8 6 0 -0.348709 1.698998 -0.785903 9 1 0 1.950540 2.451688 0.334374 10 1 0 3.764219 0.910361 1.082565 11 1 0 3.589613 -1.514695 0.708300 12 1 0 1.607202 -2.488971 -0.451073 13 1 0 -0.676905 -2.190584 -1.331336 14 1 0 -1.165659 1.482728 -1.463511 15 16 0 -1.825045 -0.054070 0.416179 16 8 0 -3.103928 0.095907 -0.186708 17 8 0 -1.431049 -0.462080 1.717217 18 1 0 -0.366836 2.731323 -0.456752 19 1 0 -1.230446 -0.590478 -1.928722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477327 0.000000 3 C 2.517064 1.467010 0.000000 4 C 2.863070 2.460722 1.349637 0.000000 5 C 2.458880 2.863961 2.438104 1.454959 0.000000 6 C 1.464982 2.517230 2.834383 2.438803 1.350121 7 C 1.358372 2.464301 3.766513 4.216972 3.688687 8 C 2.465360 1.353735 2.456168 3.683093 4.210838 9 H 3.490279 2.185941 1.090104 2.133152 3.441645 10 H 3.951250 3.462693 2.135376 1.089595 2.183122 11 H 3.460709 3.952351 3.395724 2.183334 1.089713 12 H 2.184940 3.490608 3.924519 3.442196 2.133452 13 H 2.139487 3.459498 4.643771 4.869050 4.050604 14 H 2.801142 2.171430 3.467049 4.620209 4.941790 15 S 2.758783 2.849027 3.988933 4.738246 4.672663 16 O 3.817743 3.895541 5.168280 6.041565 5.981880 17 O 3.222619 3.369389 4.099487 4.564857 4.440420 18 H 3.459927 2.136181 2.706763 4.043100 4.859814 19 H 2.170557 2.801878 4.243975 4.938587 4.614809 6 7 8 9 10 6 C 0.000000 7 C 2.460456 0.000000 8 C 3.762062 2.867766 0.000000 9 H 3.924399 4.638090 2.666104 0.000000 10 H 3.396202 5.304871 4.585771 2.494977 0.000000 11 H 2.135566 4.591240 5.298193 4.307966 2.459971 12 H 1.090238 2.669718 4.634305 5.014471 4.308158 13 H 2.711028 1.084536 3.941327 5.588269 5.930123 14 H 4.243923 2.684192 1.083205 3.725852 5.577975 15 S 3.841182 2.400000 2.588014 4.532169 5.710873 16 O 5.035776 3.060906 3.243481 5.600793 7.031773 17 O 3.832747 3.214694 3.479559 4.673055 5.410840 18 H 4.636806 3.942512 1.083681 2.464611 4.769802 19 H 3.461562 1.086509 2.706510 4.949247 6.022213 11 12 13 14 15 11 H 0.000000 12 H 2.494657 0.000000 13 H 4.777041 2.465977 0.000000 14 H 6.026103 4.948554 3.708041 0.000000 15 S 5.615806 4.296649 2.989436 2.515904 0.000000 16 O 6.942519 5.380170 3.525430 2.703772 1.421797 17 O 5.228093 4.247439 3.584708 3.737612 1.419297 18 H 5.919418 5.581069 5.008613 1.791835 3.262943 19 H 5.571448 3.720211 1.795443 2.125747 2.477870 16 17 18 19 16 O 0.000000 17 O 2.595150 0.000000 18 H 3.809201 4.007058 0.000000 19 H 2.648711 3.653710 3.734552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608351 -0.572990 -0.775537 2 6 0 0.696934 0.880070 -0.524011 3 6 0 1.890672 1.375737 0.169835 4 6 0 2.872716 0.543270 0.574939 5 6 0 2.771653 -0.890537 0.349353 6 6 0 1.698553 -1.416274 -0.279044 7 6 0 -0.522035 -1.117752 -1.295763 8 6 0 -0.348709 1.698998 -0.785903 9 1 0 1.950540 2.451688 0.334374 10 1 0 3.764219 0.910361 1.082565 11 1 0 3.589613 -1.514695 0.708300 12 1 0 1.607202 -2.488971 -0.451073 13 1 0 -0.676905 -2.190584 -1.331336 14 1 0 -1.165659 1.482728 -1.463511 15 16 0 -1.825045 -0.054070 0.416179 16 8 0 -3.103928 0.095907 -0.186708 17 8 0 -1.431049 -0.462080 1.717217 18 1 0 -0.366836 2.731323 -0.456752 19 1 0 -1.230446 -0.590478 -1.928722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117978 0.7002354 0.6554339 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.149616648320 -1.082794273921 -1.465552428549 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 1.317014490130 1.663091166599 -0.990237173249 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.572852463614 2.599765859293 0.320941745149 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.428646541269 1.026631057980 1.086477360486 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 5.237664920391 -1.682871483314 0.660181601073 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.209799723330 -2.676370260066 -0.527316631654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.986503403024 -2.112245081214 -2.448637095755 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.658964282010 3.210640975944 -1.485141329642 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.685986759364 4.633018572147 0.631875393328 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.113343116470 1.720332371621 2.045751478418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 6.783385208485 -2.862359297438 1.338493127294 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.037171180257 -4.703473799063 -0.852404328568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.279165460354 -4.139603723107 -2.515860323481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.202776080769 2.801950035498 -2.765634875095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.448835281765 -0.102177200888 0.786464439629 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.865573883845 0.181238459341 -0.352826879448 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.704290809396 -0.873204423214 3.245069948106 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.693219182952 5.161452508966 -0.863136083277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.325206098441 -1.115841511223 -3.644756259101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6370463598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123750726971E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0000 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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=7.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.85D-06 Max=4.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.16D-07 Max=4.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.34D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.98D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.12D-09 Max=5.25D-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 -- -1.17697 -1.10706 -1.09666 -1.03127 -1.00070 Alpha occ. eigenvalues -- -0.91353 -0.85470 -0.78089 -0.73572 -0.72960 Alpha occ. eigenvalues -- -0.64134 -0.62092 -0.60395 -0.55398 -0.54769 Alpha occ. eigenvalues -- -0.54222 -0.53810 -0.53191 -0.51861 -0.50739 Alpha occ. eigenvalues -- -0.48452 -0.46484 -0.44095 -0.43221 -0.42961 Alpha occ. eigenvalues -- -0.41401 -0.40561 -0.33694 -0.32640 Alpha virt. eigenvalues -- -0.04959 -0.01271 0.02046 0.02709 0.03677 Alpha virt. eigenvalues -- 0.08159 0.10702 0.12727 0.13205 0.14340 Alpha virt. eigenvalues -- 0.15720 0.17305 0.17982 0.18498 0.19829 Alpha virt. eigenvalues -- 0.19861 0.20420 0.20486 0.20950 0.21379 Alpha virt. eigenvalues -- 0.21469 0.21513 0.22250 0.29880 0.30519 Alpha virt. eigenvalues -- 0.30988 0.31677 0.34795 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17697 -1.10706 -1.09666 -1.03127 -1.00070 1 1 C 1S 0.05694 0.41112 -0.05638 -0.26117 0.30036 2 1PX -0.02480 0.03114 0.00061 0.17939 -0.01446 3 1PY 0.00601 0.04534 -0.00802 -0.04191 -0.20360 4 1PZ 0.00403 0.03873 0.00529 0.06879 -0.02022 5 2 C 1S 0.04864 0.40882 -0.06265 -0.25301 -0.31184 6 1PX -0.02009 0.02550 0.00276 0.18124 -0.00639 7 1PY -0.00951 -0.05984 0.00184 0.00004 -0.20058 8 1PZ 0.00015 0.01925 0.00541 0.07435 -0.04592 9 3 C 1S 0.01397 0.32944 -0.04412 0.17687 -0.37430 10 1PX -0.00753 -0.02227 0.00388 0.14694 0.04128 11 1PY -0.00508 -0.11111 0.01303 -0.08525 -0.00383 12 1PZ -0.00308 -0.02445 0.00477 0.06213 0.01918 13 4 C 1S 0.00706 0.30127 -0.03853 0.38885 -0.16373 14 1PX -0.00471 -0.10093 0.01266 -0.04196 0.06619 15 1PY -0.00087 -0.02842 0.00297 -0.05478 -0.12741 16 1PZ -0.00215 -0.05577 0.00736 -0.02975 0.01820 17 5 C 1S 0.00754 0.30165 -0.03713 0.38576 0.17497 18 1PX -0.00505 -0.09471 0.01090 -0.03135 -0.08159 19 1PY 0.00179 0.05753 -0.00766 0.06844 -0.10289 20 1PZ -0.00195 -0.04297 0.00540 -0.00984 -0.05580 21 6 C 1S 0.01743 0.33079 -0.03921 0.16831 0.37624 22 1PX -0.00917 -0.00717 0.00002 0.15683 -0.03460 23 1PY 0.00693 0.11580 -0.01402 0.04089 0.00932 24 1PZ -0.00188 0.01076 0.00020 0.08410 -0.01734 25 7 C 1S 0.06637 0.20366 -0.05222 -0.32335 0.30392 26 1PX -0.00798 0.09128 0.00076 -0.06105 0.09926 27 1PY 0.02011 0.05375 -0.01579 -0.07375 -0.01153 28 1PZ 0.02348 0.04594 0.00233 -0.03006 0.04060 29 8 C 1S 0.04745 0.20245 -0.05610 -0.31262 -0.31573 30 1PX -0.00500 0.08257 -0.00174 -0.04821 -0.10355 31 1PY -0.02242 -0.07641 0.01493 0.08548 0.01758 32 1PZ 0.00749 0.02144 0.00380 0.00012 -0.03879 33 9 H 1S 0.00449 0.10161 -0.01453 0.04643 -0.17196 34 10 H 1S 0.00123 0.08608 -0.01118 0.14517 -0.06533 35 11 H 1S 0.00135 0.08620 -0.01072 0.14401 0.06993 36 12 H 1S 0.00634 0.10193 -0.01222 0.04246 0.17150 37 13 H 1S 0.02347 0.06637 -0.01712 -0.10869 0.13954 38 14 H 1S 0.03203 0.07066 -0.03771 -0.14138 -0.09457 39 15 S 1S 0.63559 -0.02526 -0.00757 -0.01466 -0.00045 40 1PX -0.15411 0.10751 0.29868 -0.08903 0.00616 41 1PY -0.05355 -0.00662 -0.10505 -0.00603 -0.03638 42 1PZ 0.12844 0.00522 0.36331 0.05605 -0.01957 43 1D 0 0.03777 0.00489 0.06469 0.00089 -0.00041 44 1D+1 0.07734 -0.01398 -0.01309 0.01412 -0.00243 45 1D-1 -0.03637 0.00091 -0.02502 -0.00365 0.00362 46 1D+2 0.04586 -0.01063 -0.04501 0.00616 0.00024 47 1D-2 -0.02198 0.00280 0.00155 -0.00266 -0.00277 48 16 O 1S 0.43131 -0.14257 -0.57179 0.08762 -0.00383 49 1PX 0.21852 -0.04048 -0.17357 0.00824 0.00018 50 1PY -0.03631 0.00676 0.01205 -0.00519 -0.00919 51 1PZ 0.13070 -0.03063 -0.05346 0.02909 -0.00486 52 17 O 1S 0.44864 0.02544 0.58569 0.04242 -0.01510 53 1PX -0.09848 0.01619 -0.03089 -0.02217 0.00337 54 1PY 0.07045 0.00156 0.05412 0.00315 -0.01008 55 1PZ -0.23276 -0.00921 -0.16965 -0.00094 -0.00060 56 18 H 1S 0.01453 0.06600 -0.01904 -0.10412 -0.14395 57 19 H 1S 0.03890 0.07067 -0.03820 -0.14402 0.09103 6 7 8 9 10 O O O O O Eigenvalues -- -0.91353 -0.85470 -0.78089 -0.73572 -0.72960 1 1 C 1S -0.12865 -0.19473 0.21219 0.20617 0.03105 2 1PX 0.16088 -0.21686 -0.01632 0.11290 0.06239 3 1PY 0.06447 -0.03622 0.31293 -0.14176 -0.01558 4 1PZ 0.08121 -0.10275 0.02462 0.02654 0.07735 5 2 C 1S 0.13838 -0.18587 0.21198 -0.19015 -0.08612 6 1PX -0.15038 -0.21236 -0.05536 -0.14764 -0.02816 7 1PY 0.10653 0.09974 -0.29947 -0.07883 -0.06995 8 1PZ -0.04685 -0.07686 -0.07949 -0.09259 0.01518 9 3 C 1S -0.28821 -0.19712 -0.28316 -0.13608 -0.00594 10 1PX -0.16833 0.14405 -0.03502 0.24043 0.08614 11 1PY 0.03830 -0.00787 -0.19450 -0.04662 -0.02334 12 1PZ -0.07870 0.07954 -0.04592 0.11884 0.05146 13 4 C 1S -0.29031 0.28828 0.09919 0.23974 0.04490 14 1PX 0.05112 0.14847 0.08820 0.09024 -0.01870 15 1PY -0.19479 -0.14307 -0.21376 0.11706 0.07553 16 1PZ 0.00366 0.06154 0.01810 0.05994 0.00385 17 5 C 1S 0.28292 0.29599 0.09698 -0.21994 -0.09981 18 1PX -0.07886 0.16407 0.11568 -0.03914 -0.06764 19 1PY -0.17662 0.09076 0.18494 0.15512 0.02369 20 1PZ -0.06387 0.09880 0.08201 -0.00453 -0.02806 21 6 C 1S 0.29063 -0.19455 -0.28406 0.11229 0.07792 22 1PX 0.16417 0.14850 -0.00942 -0.24591 -0.06643 23 1PY -0.00987 -0.03800 0.20153 0.02270 0.00919 24 1PZ 0.08265 0.07938 0.01731 -0.13397 -0.02359 25 7 C 1S -0.34973 0.27763 -0.17287 -0.20941 -0.15102 26 1PX -0.03031 -0.10714 0.06992 0.21043 -0.00127 27 1PY 0.00034 0.00627 0.16898 0.02429 0.04957 28 1PZ -0.00665 -0.05292 0.04822 0.08544 0.08073 29 8 C 1S 0.35041 0.28517 -0.17099 0.25977 0.01764 30 1PX 0.03362 -0.10392 0.04701 -0.17231 -0.11401 31 1PY -0.00696 0.02486 -0.18207 0.10165 -0.00642 32 1PZ 0.00714 -0.04700 -0.01491 -0.07811 -0.00393 33 9 H 1S -0.11895 -0.07926 -0.24860 -0.07026 -0.00989 34 10 H 1S -0.14173 0.18798 0.05044 0.19449 0.02713 35 11 H 1S 0.13775 0.19237 0.04901 -0.17214 -0.09073 36 12 H 1S 0.11972 -0.07792 -0.24829 0.06272 0.03445 37 13 H 1S -0.15681 0.13332 -0.18570 -0.13495 -0.10196 38 14 H 1S 0.13972 0.19738 -0.08095 0.20378 0.06583 39 15 S 1S -0.00568 0.07362 0.00411 -0.15763 0.48493 40 1PX -0.01009 0.06711 0.00788 -0.02436 0.05939 41 1PY 0.04999 0.00470 0.00985 0.06081 0.03710 42 1PZ 0.02338 -0.05849 0.00269 0.04022 -0.03948 43 1D 0 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24 1PZ 1.01134 25 7 C 1S 1.13139 26 1PX 1.06028 27 1PY 1.15177 28 1PZ 1.07059 29 8 C 1S 1.13046 30 1PX 1.06553 31 1PY 1.11090 32 1PZ 1.07549 33 9 H 1S 0.84471 34 10 H 1S 0.84920 35 11 H 1S 0.84973 36 12 H 1S 0.84282 37 13 H 1S 0.83269 38 14 H 1S 0.82583 39 15 S 1S 1.87094 40 1PX 0.83234 41 1PY 0.76893 42 1PZ 0.80726 43 1D 0 0.10297 44 1D+1 0.20759 45 1D-1 0.06807 46 1D+2 0.06812 47 1D-2 0.05552 48 16 O 1S 1.87356 49 1PX 1.54620 50 1PY 1.61284 51 1PZ 1.60698 52 17 O 1S 1.87360 53 1PX 1.64386 54 1PY 1.59538 55 1PZ 1.49825 56 18 H 1S 0.83641 57 19 H 1S 0.82033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.923539 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948527 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128690 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.117957 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179847 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414016 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.382370 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844709 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849202 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849726 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842817 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832689 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825826 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.781744 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.639575 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.611094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.820332 Mulliken charges: 1 1 C 0.076461 2 C 0.051473 3 C -0.170929 4 C -0.128690 5 C -0.117957 6 C -0.179847 7 C -0.414016 8 C -0.382370 9 H 0.155291 10 H 0.150798 11 H 0.150274 12 H 0.157183 13 H 0.167311 14 H 0.174174 15 S 1.218256 16 O -0.639575 17 O -0.611094 18 H 0.163590 19 H 0.179668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076461 2 C 0.051473 3 C -0.015638 4 C 0.022108 5 C 0.032316 6 C -0.022664 7 C -0.067037 8 C -0.044606 15 S 1.218256 16 O -0.639575 17 O -0.611094 APT charges: 1 1 C 0.076461 2 C 0.051473 3 C -0.170929 4 C -0.128690 5 C -0.117957 6 C -0.179847 7 C -0.414016 8 C -0.382370 9 H 0.155291 10 H 0.150798 11 H 0.150274 12 H 0.157183 13 H 0.167311 14 H 0.174174 15 S 1.218256 16 O -0.639575 17 O -0.611094 18 H 0.163590 19 H 0.179668 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076461 2 C 0.051473 3 C -0.015638 4 C 0.022108 5 C 0.032316 6 C -0.022664 7 C -0.067037 8 C -0.044606 15 S 1.218256 16 O -0.639575 17 O -0.611094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2906 Y= 0.6196 Z= -1.6675 Tot= 3.7407 N-N= 3.366370463598D+02 E-N=-6.014153082053D+02 KE=-3.431970538150D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176966 -0.908387 2 O -1.107055 -1.100083 3 O -1.096656 -0.875770 4 O -1.031274 -1.024559 5 O -1.000704 -1.004618 6 O -0.913529 -0.911249 7 O -0.854705 -0.857182 8 O -0.780891 -0.776172 9 O -0.735720 -0.723634 10 O -0.729599 -0.615245 11 O -0.641337 -0.623872 12 O -0.620923 -0.578043 13 O -0.603954 -0.609649 14 O -0.553984 -0.411981 15 O -0.547692 -0.453221 16 O -0.542216 -0.444602 17 O -0.538103 -0.516931 18 O -0.531907 -0.414039 19 O -0.518608 -0.525740 20 O -0.507391 -0.482232 21 O -0.484521 -0.443824 22 O -0.464842 -0.448120 23 O -0.440948 -0.435459 24 O -0.432211 -0.269830 25 O -0.429607 -0.272531 26 O -0.414007 -0.394901 27 O -0.405612 -0.410422 28 O -0.336941 -0.312474 29 O -0.326397 -0.315085 30 V -0.049595 -0.303062 31 V -0.012713 -0.154462 32 V 0.020458 -0.251248 33 V 0.027094 -0.247152 34 V 0.036774 -0.109685 35 V 0.081594 -0.238677 36 V 0.107019 -0.027306 37 V 0.127273 -0.219056 38 V 0.132048 -0.211166 39 V 0.143398 -0.230682 40 V 0.157197 -0.197091 41 V 0.173046 -0.211412 42 V 0.179817 -0.198204 43 V 0.184979 -0.210681 44 V 0.198290 -0.219387 45 V 0.198609 -0.234910 46 V 0.204201 -0.239534 47 V 0.204861 -0.238169 48 V 0.209495 -0.266717 49 V 0.213787 -0.218540 50 V 0.214685 -0.228351 51 V 0.215134 -0.230325 52 V 0.222497 -0.240623 53 V 0.298805 -0.060020 54 V 0.305193 -0.123955 55 V 0.309881 -0.097095 56 V 0.316768 -0.104925 57 V 0.347950 -0.041265 Total kinetic energy from orbitals=-3.431970538150D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.434 -9.253 77.733 36.762 -2.022 55.945 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 0.000029203 0.000001133 0.000012022 2 6 -0.000005871 -0.000005970 -0.000001456 3 6 -0.000009807 0.000000884 -0.000007998 4 6 0.000004269 0.000002567 0.000001734 5 6 -0.000000778 -0.000015293 -0.000001858 6 6 -0.000003653 0.000017085 -0.000000389 7 6 0.006500142 -0.005313183 -0.008530025 8 6 0.004422862 0.005225069 -0.003571841 9 1 -0.000006900 0.000002127 0.000000116 10 1 0.000002009 -0.000002804 0.000002618 11 1 0.000000761 0.000003366 -0.000002003 12 1 -0.000002427 -0.000002494 -0.000001287 13 1 -0.000015678 0.000010384 0.000004075 14 1 -0.000006522 0.000006133 -0.000002230 15 16 -0.010907681 0.000078898 0.012096389 16 8 0.000008902 -0.000003187 0.000002008 17 8 0.000005745 -0.000005060 0.000011086 18 1 -0.000008956 -0.000001236 -0.000006445 19 1 -0.000005622 0.000001580 -0.000004519 ------------------------------------------------------------------- Cartesian Forces: Max 0.012096389 RMS 0.002865932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009767398 RMS 0.001571383 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00363 0.00349 0.00448 0.00661 0.00791 Eigenvalues --- 0.00872 0.01032 0.01263 0.01513 0.01604 Eigenvalues --- 0.01950 0.02067 0.02237 0.02275 0.02444 Eigenvalues --- 0.02705 0.02886 0.03009 0.03035 0.03774 Eigenvalues --- 0.03955 0.06789 0.07655 0.09217 0.10361 Eigenvalues --- 0.10404 0.10928 0.11070 0.11106 0.13754 Eigenvalues --- 0.14688 0.14784 0.16189 0.23395 0.24868 Eigenvalues --- 0.25962 0.26198 0.27145 0.27443 0.27634 Eigenvalues --- 0.27960 0.30807 0.38166 0.38710 0.41906 Eigenvalues --- 0.50333 0.53136 0.63185 0.65392 0.67153 Eigenvalues --- 0.71854 Eigenvectors required to have negative eigenvalues: R14 D11 D19 R18 D14 1 -0.42799 0.34045 -0.33085 -0.28714 0.24240 D21 D41 A27 R21 D10 1 -0.24151 0.23739 -0.19782 -0.18374 0.16883 RFO step: Lambda0=8.478293985D-03 Lambda=-3.15180153D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.08987796 RMS(Int)= 0.00572039 Iteration 2 RMS(Cart)= 0.00572331 RMS(Int)= 0.00228546 Iteration 3 RMS(Cart)= 0.00004269 RMS(Int)= 0.00228524 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00228524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79174 0.00182 0.00000 -0.01723 -0.01775 2.77400 R2 2.76842 -0.00004 0.00000 -0.00799 -0.00829 2.76013 R3 2.56695 0.00112 0.00000 0.01754 0.01753 2.58449 R4 2.77225 -0.00007 0.00000 -0.00795 -0.00824 2.76401 R5 2.55819 0.00086 0.00000 0.01795 0.01808 2.57627 R6 2.55044 0.00005 0.00000 0.00451 0.00484 2.55529 R7 2.06000 0.00000 0.00000 -0.00013 -0.00013 2.05987 R8 2.74947 0.00010 0.00000 -0.00656 -0.00593 2.74354 R9 2.05904 0.00000 0.00000 0.00012 0.00012 2.05915 R10 2.55136 0.00006 0.00000 0.00450 0.00482 2.55617 R11 2.05926 0.00000 0.00000 -0.00029 -0.00029 2.05897 R12 2.06025 0.00000 0.00000 -0.00042 -0.00042 2.05983 R13 2.04948 -0.00001 0.00000 0.00116 0.00116 2.05064 R14 4.53534 0.00977 0.00000 -0.10137 -0.10262 4.43273 R15 2.05320 -0.00030 0.00000 -0.00069 -0.00016 2.05304 R16 2.04696 0.00148 0.00000 -0.00182 -0.00157 2.04539 R17 2.04786 0.00000 0.00000 0.00052 0.00052 2.04838 R18 4.75437 0.00562 0.00000 -0.08317 -0.08365 4.67072 R19 2.68681 -0.00001 0.00000 0.00526 0.00526 2.69207 R20 2.68208 0.00001 0.00000 0.00728 0.00728 2.68937 R21 4.68250 0.00174 0.00000 -0.06938 -0.06818 4.61432 A1 2.05313 -0.00025 0.00000 0.00375 0.00412 2.05725 A2 2.10546 0.00047 0.00000 -0.00982 -0.01427 2.09120 A3 2.11556 -0.00011 0.00000 -0.00065 0.00217 2.11774 A4 2.05064 -0.00012 0.00000 0.00365 0.00382 2.05447 A5 2.11268 0.00034 0.00000 -0.01033 -0.01474 2.09794 A6 2.11254 -0.00018 0.00000 0.00066 0.00367 2.11621 A7 2.12428 0.00000 0.00000 -0.00211 -0.00291 2.12137 A8 2.03708 -0.00001 0.00000 0.00331 0.00369 2.04076 A9 2.12179 0.00001 0.00000 -0.00126 -0.00088 2.12091 A10 2.10687 0.00015 0.00000 -0.00095 -0.00082 2.10605 A11 2.12631 -0.00007 0.00000 -0.00203 -0.00210 2.12421 A12 2.05000 -0.00008 0.00000 0.00299 0.00293 2.05293 A13 2.10727 0.00017 0.00000 -0.00174 -0.00163 2.10564 A14 2.05018 -0.00009 0.00000 0.00303 0.00297 2.05316 A15 2.12572 -0.00008 0.00000 -0.00128 -0.00134 2.12439 A16 2.12360 0.00005 0.00000 -0.00157 -0.00240 2.12120 A17 2.03816 -0.00002 0.00000 0.00321 0.00361 2.04177 A18 2.12137 -0.00002 0.00000 -0.00171 -0.00131 2.12006 A19 2.12716 0.00023 0.00000 -0.01165 -0.01081 2.11635 A20 1.57167 0.00401 0.00000 0.05710 0.05485 1.62652 A21 2.17860 0.00010 0.00000 -0.00648 -0.00808 2.17052 A22 1.96523 -0.00170 0.00000 -0.00609 -0.00541 1.95982 A23 1.94748 -0.00017 0.00000 0.00002 -0.00163 1.94585 A24 2.19296 -0.00231 0.00000 -0.00833 -0.01402 2.17893 A25 2.12991 0.00112 0.00000 -0.00869 -0.00748 2.12243 A26 1.94721 0.00133 0.00000 0.00338 0.00426 1.95147 A27 1.42251 0.00625 0.00000 -0.10863 -0.11201 1.31049 A28 1.15436 -0.00231 0.00000 0.03662 0.03743 1.19179 A29 1.80558 0.00027 0.00000 0.09588 0.09398 1.89956 A30 1.95600 0.00042 0.00000 0.04256 0.04546 2.00147 A31 1.42478 0.00159 0.00000 0.07987 0.07585 1.50063 A32 2.47789 -0.00104 0.00000 -0.11851 -0.12492 2.35296 A33 0.87930 -0.00089 0.00000 0.03974 0.04176 0.92106 A34 2.30328 -0.00006 0.00000 -0.04780 -0.06006 2.24323 A35 1.40747 0.00038 0.00000 0.09248 0.08980 1.49727 A36 2.40185 -0.00015 0.00000 0.05585 0.05561 2.45746 D1 0.03109 0.00007 0.00000 -0.04453 -0.04475 -0.01366 D2 -2.98210 -0.00034 0.00000 0.00794 0.00709 -2.97501 D3 3.03042 0.00088 0.00000 -0.09712 -0.09688 2.93354 D4 0.01724 0.00047 0.00000 -0.04465 -0.04505 -0.02781 D5 -0.03651 0.00016 0.00000 0.02682 0.02672 -0.00979 D6 3.11647 0.00023 0.00000 0.03366 0.03353 -3.13319 D7 -3.03498 -0.00071 0.00000 0.08052 0.08110 -2.95388 D8 0.11800 -0.00064 0.00000 0.08736 0.08790 0.20590 D9 -2.95518 -0.00118 0.00000 0.09788 0.09792 -2.85726 D10 -0.91416 -0.00038 0.00000 0.12662 0.12635 -0.78781 D11 0.46913 -0.00191 0.00000 0.18172 0.18014 0.64927 D12 0.03902 -0.00034 0.00000 0.04371 0.04403 0.08306 D13 2.08004 0.00045 0.00000 0.07245 0.07247 2.15250 D14 -2.81985 -0.00107 0.00000 0.12755 0.12626 -2.69360 D15 -0.00726 -0.00024 0.00000 0.03545 0.03571 0.02845 D16 3.12469 -0.00016 0.00000 0.02706 0.02727 -3.13123 D17 3.00594 0.00021 0.00000 -0.01787 -0.01813 2.98781 D18 -0.14530 0.00029 0.00000 -0.02626 -0.02657 -0.17187 D19 -0.37163 0.00201 0.00000 -0.19924 -0.19870 -0.57032 D20 2.95820 0.00085 0.00000 -0.10257 -0.10288 2.85532 D21 2.90293 0.00158 0.00000 -0.14509 -0.14494 2.75799 D22 -0.05043 0.00042 0.00000 -0.04842 -0.04912 -0.09955 D23 -0.01343 0.00019 0.00000 -0.00605 -0.00618 -0.01961 D24 3.13197 0.00009 0.00000 -0.00862 -0.00865 3.12332 D25 3.13828 0.00011 0.00000 0.00272 0.00262 3.14090 D26 0.00049 0.00001 0.00000 0.00015 0.00015 0.00064 D27 0.00915 0.00005 0.00000 -0.01418 -0.01418 -0.00503 D28 -3.12957 -0.00012 0.00000 -0.01610 -0.01596 3.13766 D29 -3.13608 0.00014 0.00000 -0.01173 -0.01182 3.13528 D30 0.00838 -0.00003 0.00000 -0.01365 -0.01360 -0.00522 D31 0.01669 -0.00021 0.00000 0.00283 0.00304 0.01974 D32 -3.13683 -0.00029 0.00000 -0.00430 -0.00404 -3.14086 D33 -3.12790 -0.00003 0.00000 0.00484 0.00490 -3.12300 D34 0.00176 -0.00011 0.00000 -0.00229 -0.00218 -0.00041 D35 1.37649 -0.00283 0.00000 -0.04624 -0.04867 1.32782 D36 2.67455 -0.00200 0.00000 0.00918 0.00677 2.68132 D37 -1.04251 -0.00134 0.00000 0.08883 0.08942 -0.95309 D38 -2.72647 -0.00103 0.00000 -0.03206 -0.03379 -2.76026 D39 -1.42842 -0.00020 0.00000 0.02336 0.02165 -1.40677 D40 1.13771 0.00046 0.00000 0.10301 0.10430 1.24201 D41 1.28639 0.00011 0.00000 0.17494 0.17317 1.45956 D42 -2.02661 0.00120 0.00000 0.08592 0.08457 -1.94204 D43 -1.64324 0.00177 0.00000 -0.02856 -0.02258 -1.66582 D44 2.74114 0.00157 0.00000 -0.08491 -0.08047 2.66068 D45 0.02911 -0.00008 0.00000 0.12447 0.11593 0.14504 D46 -2.06299 0.00083 0.00000 -0.03284 -0.02782 -2.09081 Item Value Threshold Converged? Maximum Force 0.009767 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.556193 0.001800 NO RMS Displacement 0.091060 0.001200 NO Predicted change in Energy= 3.463656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635774 -0.592354 -0.791899 2 6 0 0.701170 0.848398 -0.518413 3 6 0 1.867284 1.350641 0.207724 4 6 0 2.871406 0.528944 0.588506 5 6 0 2.811008 -0.894002 0.306799 6 6 0 1.746236 -1.424858 -0.336759 7 6 0 -0.530101 -1.146549 -1.243642 8 6 0 -0.386019 1.639378 -0.744178 9 1 0 1.897946 2.420812 0.412601 10 1 0 3.749171 0.902990 1.114783 11 1 0 3.648850 -1.509710 0.632473 12 1 0 1.686594 -2.491230 -0.554530 13 1 0 -0.695422 -2.218397 -1.206754 14 1 0 -1.114624 1.479899 -1.528546 15 16 0 -1.839594 0.010027 0.321560 16 8 0 -3.154602 0.165148 -0.203918 17 8 0 -1.441595 -0.167755 1.676311 18 1 0 -0.463928 2.633028 -0.318093 19 1 0 -1.209712 -0.662760 -1.939624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467936 0.000000 3 C 2.508205 1.462650 0.000000 4 C 2.856725 2.457080 1.352199 0.000000 5 C 2.455560 2.858032 2.436976 1.451820 0.000000 6 C 1.460596 2.508555 2.830990 2.437102 1.352670 7 C 1.367651 2.453935 3.753648 4.211210 3.691972 8 C 2.454988 1.363305 2.463100 3.690519 4.212309 9 H 3.481820 2.184387 1.090038 2.134885 3.439894 10 H 3.945217 3.458413 2.136504 1.089656 2.182240 11 H 3.456733 3.946394 3.396468 2.182306 1.089559 12 H 2.183185 3.482166 3.920925 3.439733 2.134791 13 H 2.142009 3.439405 4.615868 4.846968 4.042266 14 H 2.810831 2.171697 3.452986 4.612446 4.941101 15 S 2.780306 2.804265 3.943494 4.747005 4.737677 16 O 3.909793 3.928450 5.176310 6.088765 6.080390 17 O 3.253891 3.231226 3.925678 4.502298 4.526326 18 H 3.440484 2.140675 2.712112 4.046424 4.853415 19 H 2.174407 2.820445 4.258261 4.946425 4.611516 6 7 8 9 10 6 C 0.000000 7 C 2.466091 0.000000 8 C 3.755268 2.834009 0.000000 9 H 3.920936 4.622188 2.676803 0.000000 10 H 3.396705 5.298580 4.593234 2.494770 0.000000 11 H 2.136949 4.595142 5.300197 4.308481 2.462480 12 H 1.090015 2.682682 4.625323 5.010806 4.308314 13 H 2.710773 1.085150 3.897708 5.556089 5.906522 14 H 4.247644 2.705746 1.082373 3.705259 5.565655 15 S 3.917965 2.345697 2.429703 4.448525 5.714970 16 O 5.154026 3.112809 3.182811 5.567438 7.067211 17 O 3.974295 3.211694 3.199802 4.410235 5.329715 18 H 4.620780 3.891815 1.083956 2.481410 4.774554 19 H 3.447839 1.086422 2.721654 4.969801 6.030879 11 12 13 14 15 11 H 0.000000 12 H 2.494555 0.000000 13 H 4.770502 2.484720 0.000000 14 H 6.024819 4.956349 3.735863 0.000000 15 S 5.703444 4.411102 2.934407 2.471638 0.000000 16 O 7.056320 5.533214 3.568548 2.764909 1.424583 17 O 5.366848 4.490072 3.615794 3.618395 1.423151 18 H 5.914456 5.562254 4.937574 1.793965 3.030140 19 H 5.562250 3.694641 1.794881 2.183808 2.441792 16 17 18 19 16 O 0.000000 17 O 2.565244 0.000000 18 H 3.652834 3.574614 0.000000 19 H 2.735089 3.657019 3.748037 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658114 -0.738604 -0.644333 2 6 0 0.669995 0.729174 -0.662216 3 6 0 1.821208 1.407355 -0.067134 4 6 0 2.858994 0.714422 0.453718 5 6 0 2.851362 -0.737365 0.459948 6 6 0 1.803120 -1.423526 -0.050040 7 6 0 -0.488845 -1.413275 -0.960201 8 6 0 -0.448473 1.419732 -1.023823 9 1 0 1.812147 2.497297 -0.078450 10 1 0 3.725549 1.216959 0.882543 11 1 0 3.714658 -1.245490 0.888510 12 1 0 1.782983 -2.513353 -0.051682 13 1 0 -0.612498 -2.461825 -0.709595 14 1 0 -1.176138 1.081619 -1.750262 15 16 0 -1.830366 -0.017703 0.364561 16 8 0 -3.154196 -0.017634 -0.161660 17 8 0 -1.415876 0.091126 1.721659 18 1 0 -0.561451 2.474628 -0.801582 19 1 0 -1.191673 -1.102020 -1.727968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058298 0.6960356 0.6488863 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 337.3465304707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993861 0.109940 -0.001270 -0.012308 Ang= 12.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.438118844903E-02 A.U. after 18 cycles NFock= 17 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 0.002642483 0.002618218 0.003187204 2 6 0.003431841 -0.004053467 0.001378167 3 6 -0.001054256 -0.000046825 -0.001165380 4 6 0.000463492 -0.001415499 -0.000105334 5 6 0.000594877 0.001212677 0.000305912 6 6 -0.001003173 0.000377975 -0.000462887 7 6 -0.000365821 -0.004105203 -0.005389325 8 6 -0.002729682 0.003714335 -0.000964850 9 1 -0.000102311 -0.000042250 0.000071197 10 1 -0.000043994 -0.000049013 0.000054123 11 1 -0.000044708 0.000046386 0.000034539 12 1 -0.000102281 0.000022914 0.000111917 13 1 0.000250423 -0.000078848 -0.000257523 14 1 -0.000286359 0.000387796 -0.001515949 15 16 -0.002441969 0.002695729 0.006906460 16 8 -0.000026547 -0.000461817 -0.001441392 17 8 0.000217901 -0.001418042 0.000530010 18 1 0.000479461 0.000417718 -0.000642064 19 1 0.000120621 0.000177215 -0.000634824 ------------------------------------------------------------------- Cartesian Forces: Max 0.006906460 RMS 0.001872427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327480 RMS 0.000826216 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01322 0.00400 0.00530 0.00667 0.00802 Eigenvalues --- 0.00912 0.01035 0.01271 0.01513 0.01604 Eigenvalues --- 0.01964 0.02065 0.02237 0.02289 0.02499 Eigenvalues --- 0.02719 0.02914 0.03008 0.03034 0.03764 Eigenvalues --- 0.03952 0.06864 0.07646 0.09192 0.10344 Eigenvalues --- 0.10404 0.10928 0.11069 0.11104 0.13676 Eigenvalues --- 0.14687 0.14776 0.16147 0.23360 0.24834 Eigenvalues --- 0.25959 0.26192 0.27141 0.27438 0.27617 Eigenvalues --- 0.27960 0.30772 0.38130 0.38692 0.41895 Eigenvalues --- 0.50333 0.53133 0.63085 0.65383 0.67090 Eigenvalues --- 0.71845 Eigenvectors required to have negative eigenvalues: R14 D19 D11 D21 R18 1 -0.44483 -0.35745 0.33650 -0.27308 -0.26855 A27 D14 D41 D10 R21 1 -0.25590 0.24972 0.24652 0.15638 -0.14002 RFO step: Lambda0=1.207912115D-03 Lambda=-8.74484607D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04272987 RMS(Int)= 0.00217080 Iteration 2 RMS(Cart)= 0.00208482 RMS(Int)= 0.00091508 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00091507 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77400 -0.00132 0.00000 -0.02211 -0.02259 2.75140 R2 2.76013 -0.00082 0.00000 -0.01016 -0.01033 2.74980 R3 2.58449 0.00309 0.00000 0.02074 0.02087 2.60536 R4 2.76401 -0.00106 0.00000 -0.01177 -0.01194 2.75207 R5 2.57627 0.00433 0.00000 0.02248 0.02224 2.59851 R6 2.55529 0.00058 0.00000 0.00638 0.00656 2.56185 R7 2.05987 -0.00003 0.00000 -0.00022 -0.00022 2.05966 R8 2.74354 -0.00127 0.00000 -0.00812 -0.00777 2.73578 R9 2.05915 -0.00003 0.00000 -0.00001 -0.00001 2.05914 R10 2.55617 0.00041 0.00000 0.00595 0.00613 2.56231 R11 2.05897 -0.00005 0.00000 -0.00011 -0.00011 2.05886 R12 2.05983 -0.00004 0.00000 -0.00023 -0.00023 2.05960 R13 2.05064 0.00003 0.00000 -0.00008 -0.00008 2.05056 R14 4.43273 0.00323 0.00000 -0.07409 -0.07435 4.35837 R15 2.05304 -0.00017 0.00000 0.00091 0.00148 2.05452 R16 2.04539 0.00025 0.00000 0.00203 0.00224 2.04763 R17 2.04838 0.00010 0.00000 0.00109 0.00109 2.04947 R18 4.67072 0.00240 0.00000 0.00983 0.00934 4.68006 R19 2.69207 0.00051 0.00000 0.00846 0.00846 2.70053 R20 2.68937 0.00074 0.00000 0.00806 0.00806 2.69742 R21 4.61432 0.00178 0.00000 0.02298 0.02351 4.63783 A1 2.05725 0.00017 0.00000 0.00509 0.00537 2.06262 A2 2.09120 0.00006 0.00000 -0.01348 -0.01526 2.07594 A3 2.11774 -0.00014 0.00000 0.00573 0.00713 2.12487 A4 2.05447 0.00005 0.00000 0.00480 0.00496 2.05943 A5 2.09794 0.00026 0.00000 -0.01580 -0.01817 2.07977 A6 2.11621 -0.00024 0.00000 0.00655 0.00847 2.12469 A7 2.12137 0.00012 0.00000 -0.00378 -0.00425 2.11711 A8 2.04076 -0.00011 0.00000 0.00483 0.00507 2.04583 A9 2.12091 -0.00001 0.00000 -0.00110 -0.00087 2.12004 A10 2.10605 -0.00016 0.00000 -0.00114 -0.00109 2.10496 A11 2.12421 0.00011 0.00000 -0.00225 -0.00227 2.12194 A12 2.05293 0.00005 0.00000 0.00339 0.00336 2.05629 A13 2.10564 -0.00024 0.00000 -0.00157 -0.00152 2.10413 A14 2.05316 0.00009 0.00000 0.00348 0.00346 2.05662 A15 2.12439 0.00015 0.00000 -0.00192 -0.00194 2.12244 A16 2.12120 0.00007 0.00000 -0.00391 -0.00439 2.11681 A17 2.04177 -0.00008 0.00000 0.00405 0.00427 2.04605 A18 2.12006 0.00001 0.00000 -0.00021 0.00002 2.12008 A19 2.11635 0.00023 0.00000 -0.00531 -0.00488 2.11147 A20 1.62652 -0.00019 0.00000 -0.00431 -0.00499 1.62152 A21 2.17052 -0.00033 0.00000 -0.00890 -0.00980 2.16072 A22 1.95982 0.00012 0.00000 0.00859 0.00832 1.96814 A23 1.94585 0.00028 0.00000 -0.00230 -0.00304 1.94281 A24 2.17893 -0.00031 0.00000 -0.01358 -0.01763 2.16130 A25 2.12243 0.00014 0.00000 -0.01004 -0.01008 2.11235 A26 1.95147 0.00018 0.00000 0.00096 0.00058 1.95205 A27 1.31049 0.00058 0.00000 -0.12747 -0.12889 1.18160 A28 1.19179 -0.00024 0.00000 0.01595 0.01580 1.20760 A29 1.89956 -0.00123 0.00000 -0.02218 -0.02316 1.87640 A30 2.00147 -0.00023 0.00000 -0.02300 -0.02363 1.97784 A31 1.50063 -0.00059 0.00000 -0.00992 -0.01026 1.49037 A32 2.35296 0.00109 0.00000 0.08080 0.08021 2.43317 A33 0.92106 -0.00027 0.00000 0.01134 0.01164 0.93270 A34 2.24323 0.00070 0.00000 -0.01613 -0.02024 2.22299 A35 1.49727 -0.00091 0.00000 -0.01981 -0.02055 1.47672 A36 2.45746 -0.00049 0.00000 -0.02091 -0.02440 2.43306 D1 -0.01366 0.00013 0.00000 -0.02919 -0.02950 -0.04316 D2 -2.97501 -0.00025 0.00000 -0.00270 -0.00367 -2.97869 D3 2.93354 0.00067 0.00000 -0.04353 -0.04356 2.88999 D4 -0.02781 0.00028 0.00000 -0.01705 -0.01773 -0.04554 D5 -0.00979 0.00002 0.00000 0.01426 0.01432 0.00452 D6 -3.13319 0.00004 0.00000 0.01928 0.01927 -3.11392 D7 -2.95388 -0.00055 0.00000 0.03109 0.03141 -2.92247 D8 0.20590 -0.00053 0.00000 0.03610 0.03637 0.24227 D9 -2.85726 -0.00061 0.00000 0.04800 0.04777 -2.80949 D10 -0.78781 -0.00051 0.00000 0.05340 0.05253 -0.73528 D11 0.64927 -0.00128 0.00000 0.10614 0.10529 0.75456 D12 0.08306 -0.00002 0.00000 0.03297 0.03287 0.11592 D13 2.15250 0.00009 0.00000 0.03837 0.03762 2.19013 D14 -2.69360 -0.00069 0.00000 0.09112 0.09039 -2.60321 D15 0.02845 -0.00021 0.00000 0.02573 0.02595 0.05439 D16 -3.13123 -0.00010 0.00000 0.02236 0.02251 -3.10872 D17 2.98781 0.00023 0.00000 -0.00348 -0.00349 2.98432 D18 -0.17187 0.00035 0.00000 -0.00684 -0.00692 -0.17879 D19 -0.57032 0.00085 0.00000 -0.15544 -0.15513 -0.72545 D20 2.85532 0.00074 0.00000 -0.05167 -0.05191 2.80341 D21 2.75799 0.00042 0.00000 -0.12771 -0.12779 2.63020 D22 -0.09955 0.00030 0.00000 -0.02394 -0.02457 -0.12412 D23 -0.01961 0.00014 0.00000 -0.00601 -0.00604 -0.02564 D24 3.12332 0.00013 0.00000 -0.00443 -0.00446 3.11886 D25 3.14090 0.00002 0.00000 -0.00255 -0.00251 3.13839 D26 0.00064 0.00001 0.00000 -0.00097 -0.00093 -0.00029 D27 -0.00503 0.00003 0.00000 -0.01029 -0.01032 -0.01535 D28 3.13766 -0.00003 0.00000 -0.01006 -0.01001 3.12765 D29 3.13528 0.00003 0.00000 -0.01181 -0.01185 3.12344 D30 -0.00522 -0.00002 0.00000 -0.01158 -0.01154 -0.01675 D31 0.01974 -0.00011 0.00000 0.00569 0.00578 0.02552 D32 -3.14086 -0.00014 0.00000 0.00049 0.00066 -3.14021 D33 -3.12300 -0.00005 0.00000 0.00545 0.00546 -3.11753 D34 -0.00041 -0.00008 0.00000 0.00025 0.00034 -0.00007 D35 1.32782 0.00019 0.00000 -0.00270 -0.00355 1.32428 D36 2.68132 0.00000 0.00000 0.00346 0.00216 2.68347 D37 -0.95309 -0.00099 0.00000 -0.09944 -0.09841 -1.05150 D38 -2.76026 0.00039 0.00000 -0.00798 -0.00884 -2.76911 D39 -1.40677 0.00020 0.00000 -0.00182 -0.00314 -1.40991 D40 1.24201 -0.00079 0.00000 -0.10472 -0.10370 1.13830 D41 1.45956 -0.00073 0.00000 0.11893 0.11787 1.57743 D42 -1.94204 -0.00062 0.00000 0.02262 0.02174 -1.92030 D43 -1.66582 -0.00009 0.00000 -0.04468 -0.04411 -1.70993 D44 2.66068 0.00094 0.00000 -0.02099 -0.01957 2.64110 D45 0.14504 -0.00081 0.00000 -0.07604 -0.07531 0.06973 D46 -2.09081 0.00026 0.00000 -0.03881 -0.03807 -2.12888 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.153001 0.001800 NO RMS Displacement 0.043483 0.001200 NO Predicted change in Energy= 1.864009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639482 -0.597247 -0.785720 2 6 0 0.698518 0.832113 -0.514933 3 6 0 1.846705 1.341431 0.222062 4 6 0 2.864485 0.525822 0.591864 5 6 0 2.822147 -0.889292 0.289331 6 6 0 1.755278 -1.425196 -0.353398 7 6 0 -0.552631 -1.148102 -1.205511 8 6 0 -0.418608 1.602723 -0.736323 9 1 0 1.862599 2.408158 0.445161 10 1 0 3.735427 0.905965 1.125050 11 1 0 3.670354 -1.500606 0.595686 12 1 0 1.707248 -2.488581 -0.587423 13 1 0 -0.733626 -2.215036 -1.125790 14 1 0 -1.065937 1.493197 -1.598335 15 16 0 -1.788006 0.081995 0.304447 16 8 0 -3.103185 0.229283 -0.234830 17 8 0 -1.432180 -0.169620 1.663708 18 1 0 -0.527238 2.576422 -0.271215 19 1 0 -1.200993 -0.691779 -1.949429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455980 0.000000 3 C 2.496294 1.456331 0.000000 4 C 2.847746 2.451577 1.355673 0.000000 5 C 2.450521 2.849540 2.435598 1.447710 0.000000 6 C 1.455130 2.497655 2.827320 2.435227 1.355914 7 C 1.378695 2.442032 3.740662 4.208237 3.700089 8 C 2.441692 1.375072 2.473544 3.701688 4.214807 9 H 3.470380 2.181922 1.089923 2.137402 3.437760 10 H 3.936440 3.452219 2.138291 1.089649 2.180700 11 H 3.451163 3.937876 3.397421 2.180791 1.089502 12 H 2.180961 3.471282 3.917104 3.437519 2.137621 13 H 2.149026 3.421885 4.596006 4.838289 4.050147 14 H 2.817579 2.173497 3.438075 4.602282 4.935254 15 S 2.746366 2.723391 3.847608 4.682442 4.711384 16 O 3.872233 3.859379 5.093823 6.031952 6.052728 17 O 3.236408 3.207774 3.887506 4.482612 4.528370 18 H 3.420252 2.145808 2.721053 4.056310 4.852192 19 H 2.179565 2.826334 4.258847 4.946598 4.608331 6 7 8 9 10 6 C 0.000000 7 C 2.475746 0.000000 8 C 3.747093 2.793768 0.000000 9 H 3.917118 4.604893 2.692311 0.000000 10 H 3.397220 5.295105 4.605018 2.495259 0.000000 11 H 2.138683 4.604582 5.303255 4.309185 2.464963 12 H 1.089891 2.699253 4.613047 5.006837 4.309177 13 H 2.723065 1.085109 3.850481 5.530117 5.897402 14 H 4.245720 2.719237 1.083557 3.686374 5.551104 15 S 3.906308 2.306353 2.295880 4.331022 5.644521 16 O 5.133812 3.056917 3.056924 5.465244 7.005268 17 O 3.975559 3.156493 3.150980 4.357220 5.305770 18 H 4.607557 3.840005 1.084535 2.500566 4.786470 19 H 3.438714 1.087206 2.710810 4.972853 6.031040 11 12 13 14 15 11 H 0.000000 12 H 2.495922 0.000000 13 H 4.782147 2.514465 0.000000 14 H 6.017394 4.956516 3.752961 0.000000 15 S 5.690618 4.429457 2.904073 2.476581 0.000000 16 O 7.040107 5.536368 3.518993 2.758080 1.429059 17 O 5.380339 4.505682 3.528881 3.679676 1.427414 18 H 5.915527 5.545013 4.871444 1.795779 2.853611 19 H 5.555343 3.679867 1.793634 2.217121 2.454234 16 17 18 19 16 O 0.000000 17 O 2.560435 0.000000 18 H 3.485095 3.479022 0.000000 19 H 2.721496 3.657985 3.735169 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659980 -0.758596 -0.617874 2 6 0 0.640728 0.696279 -0.671238 3 6 0 1.766942 1.416522 -0.093490 4 6 0 2.834023 0.758384 0.422302 5 6 0 2.868743 -0.688787 0.441155 6 6 0 1.826379 -1.409682 -0.040810 7 6 0 -0.503833 -1.451169 -0.876101 8 6 0 -0.521147 1.338306 -1.029947 9 1 0 1.724716 2.505467 -0.112138 10 1 0 3.688333 1.292945 0.836710 11 1 0 3.754114 -1.171079 0.854105 12 1 0 1.836200 -2.499499 -0.032763 13 1 0 -0.622708 -2.481807 -0.558112 14 1 0 -1.171681 1.006029 -1.830255 15 16 0 -1.788761 0.016400 0.354534 16 8 0 -3.116702 -0.029499 -0.171466 17 8 0 -1.402554 0.092066 1.726624 18 1 0 -0.679418 2.383831 -0.789024 19 1 0 -1.186218 -1.206367 -1.686311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0433719 0.7086522 0.6594312 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 338.6597103499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013245 -0.002889 -0.005133 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.298071295356E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010354021 0.006854394 0.005557268 2 6 0.014314943 -0.011078612 0.002804821 3 6 -0.003992032 0.000473049 -0.003684952 4 6 0.001895322 -0.004655313 -0.000024735 5 6 0.001996830 0.004216479 0.001445649 6 6 -0.003682103 0.000930903 -0.002546215 7 6 -0.014337552 0.000495976 0.003481958 8 6 -0.017560043 0.001105662 0.007367198 9 1 -0.000011654 -0.000138445 0.000004665 10 1 -0.000141211 -0.000092294 -0.000005916 11 1 -0.000135965 0.000043479 0.000139591 12 1 -0.000186903 0.000062911 0.000353380 13 1 0.000545509 0.000078307 -0.000091536 14 1 0.000104702 0.000739433 -0.002850170 15 16 0.008504145 -0.000407325 -0.008901967 16 8 0.001321952 -0.000062350 0.001455285 17 8 -0.001131909 0.000610867 -0.001667910 18 1 0.001047089 0.001328555 -0.001129374 19 1 0.001094859 -0.000505676 -0.001707042 ------------------------------------------------------------------- Cartesian Forces: Max 0.017560043 RMS 0.004920303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012982516 RMS 0.002285818 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05738 0.00515 0.00629 0.00727 0.00806 Eigenvalues --- 0.00913 0.01033 0.01504 0.01558 0.01914 Eigenvalues --- 0.02042 0.02071 0.02236 0.02307 0.02612 Eigenvalues --- 0.02775 0.02890 0.03018 0.03038 0.03780 Eigenvalues --- 0.03950 0.06886 0.07648 0.09080 0.10295 Eigenvalues --- 0.10403 0.10927 0.11068 0.11102 0.13558 Eigenvalues --- 0.14686 0.14764 0.16099 0.23275 0.24775 Eigenvalues --- 0.25952 0.26185 0.27124 0.27424 0.27592 Eigenvalues --- 0.27960 0.30678 0.37788 0.38664 0.41862 Eigenvalues --- 0.50333 0.53110 0.62885 0.65370 0.66630 Eigenvalues --- 0.71785 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D21 D11 1 -0.43989 -0.36610 -0.32064 -0.30292 0.29734 R18 D14 D41 D10 D44 1 -0.27814 0.23991 0.23778 0.12647 -0.11714 RFO step: Lambda0=3.755795858D-03 Lambda=-1.51712208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04139749 RMS(Int)= 0.00105683 Iteration 2 RMS(Cart)= 0.00139171 RMS(Int)= 0.00036596 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00036595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75140 -0.00629 0.00000 0.00773 0.00740 2.75880 R2 2.74980 -0.00275 0.00000 0.00351 0.00341 2.75321 R3 2.60536 0.00886 0.00000 -0.00685 -0.00694 2.59841 R4 2.75207 -0.00336 0.00000 0.00256 0.00247 2.75453 R5 2.59851 0.01298 0.00000 -0.00334 -0.00337 2.59514 R6 2.56185 0.00205 0.00000 -0.00171 -0.00160 2.56025 R7 2.05966 -0.00013 0.00000 0.00000 0.00000 2.05966 R8 2.73578 -0.00403 0.00000 -0.00003 0.00018 2.73596 R9 2.05914 -0.00015 0.00000 -0.00023 -0.00023 2.05891 R10 2.56231 0.00191 0.00000 -0.00189 -0.00179 2.56052 R11 2.05886 -0.00009 0.00000 0.00001 0.00001 2.05887 R12 2.05960 -0.00013 0.00000 0.00004 0.00004 2.05964 R13 2.05056 -0.00017 0.00000 -0.00197 -0.00197 2.04859 R14 4.35837 -0.00647 0.00000 0.10056 0.10021 4.45859 R15 2.05452 0.00052 0.00000 -0.00182 -0.00171 2.05281 R16 2.04763 0.00227 0.00000 0.00361 0.00372 2.05135 R17 2.04947 0.00060 0.00000 -0.00114 -0.00114 2.04833 R18 4.68006 -0.00496 0.00000 0.01117 0.01116 4.69122 R19 2.70053 -0.00177 0.00000 -0.00648 -0.00648 2.69405 R20 2.69742 -0.00198 0.00000 -0.00701 -0.00701 2.69041 R21 4.63783 -0.00080 0.00000 0.04927 0.04965 4.68748 A1 2.06262 0.00047 0.00000 -0.00303 -0.00301 2.05961 A2 2.07594 -0.00057 0.00000 0.01614 0.01484 2.09078 A3 2.12487 0.00003 0.00000 -0.00714 -0.00629 2.11858 A4 2.05943 0.00099 0.00000 -0.00130 -0.00134 2.05809 A5 2.07977 -0.00097 0.00000 0.01571 0.01447 2.09425 A6 2.12469 -0.00009 0.00000 -0.00887 -0.00795 2.11673 A7 2.11711 0.00007 0.00000 0.00287 0.00256 2.11967 A8 2.04583 -0.00003 0.00000 -0.00191 -0.00176 2.04407 A9 2.12004 -0.00003 0.00000 -0.00086 -0.00071 2.11932 A10 2.10496 -0.00088 0.00000 -0.00028 -0.00028 2.10468 A11 2.12194 0.00047 0.00000 0.00086 0.00086 2.12280 A12 2.05629 0.00041 0.00000 -0.00059 -0.00059 2.05570 A13 2.10413 -0.00076 0.00000 0.00037 0.00037 2.10449 A14 2.05662 0.00035 0.00000 -0.00080 -0.00079 2.05582 A15 2.12244 0.00041 0.00000 0.00042 0.00042 2.12287 A16 2.11681 0.00012 0.00000 0.00284 0.00252 2.11934 A17 2.04605 -0.00008 0.00000 -0.00191 -0.00176 2.04429 A18 2.12008 -0.00004 0.00000 -0.00084 -0.00068 2.11940 A19 2.11147 -0.00078 0.00000 0.00434 0.00460 2.11606 A20 1.62152 -0.00227 0.00000 -0.02417 -0.02469 1.59683 A21 2.16072 -0.00082 0.00000 0.00390 0.00328 2.16400 A22 1.96814 0.00191 0.00000 0.00565 0.00564 1.97378 A23 1.94281 0.00087 0.00000 0.00804 0.00753 1.95033 A24 2.16130 0.00018 0.00000 0.00875 0.00717 2.16848 A25 2.11235 -0.00044 0.00000 0.00280 0.00330 2.11565 A26 1.95205 -0.00086 0.00000 -0.00131 -0.00075 1.95130 A27 1.18160 -0.00496 0.00000 0.07387 0.07310 1.25470 A28 1.20760 0.00293 0.00000 -0.01923 -0.01913 1.18847 A29 1.87640 -0.00003 0.00000 -0.01875 -0.01866 1.85774 A30 1.97784 -0.00009 0.00000 0.00917 0.00891 1.98675 A31 1.49037 -0.00152 0.00000 -0.02079 -0.02064 1.46973 A32 2.43317 0.00089 0.00000 -0.00024 -0.00057 2.43260 A33 0.93270 0.00128 0.00000 -0.02020 -0.01967 0.91303 A34 2.22299 -0.00059 0.00000 0.02509 0.02507 2.24806 A35 1.47672 0.00026 0.00000 -0.01399 -0.01399 1.46273 A36 2.43306 0.00030 0.00000 0.00346 0.00302 2.43607 D1 -0.04316 0.00048 0.00000 0.04074 0.04066 -0.00250 D2 -2.97869 0.00085 0.00000 0.01263 0.01203 -2.96666 D3 2.88999 0.00008 0.00000 0.07093 0.07122 2.96121 D4 -0.04554 0.00045 0.00000 0.04282 0.04260 -0.00294 D5 0.00452 -0.00052 0.00000 -0.02665 -0.02671 -0.02218 D6 -3.11392 -0.00050 0.00000 -0.03081 -0.03087 3.13839 D7 -2.92247 -0.00003 0.00000 -0.06067 -0.06045 -2.98292 D8 0.24227 -0.00001 0.00000 -0.06483 -0.06461 0.17766 D9 -2.80949 0.00076 0.00000 -0.05229 -0.05242 -2.86190 D10 -0.73528 0.00119 0.00000 -0.06090 -0.06128 -0.79656 D11 0.75456 0.00270 0.00000 -0.10231 -0.10284 0.65172 D12 0.11592 0.00039 0.00000 -0.02033 -0.02027 0.09565 D13 2.19013 0.00082 0.00000 -0.02894 -0.02914 2.16099 D14 -2.60321 0.00233 0.00000 -0.07034 -0.07070 -2.67391 D15 0.05439 -0.00016 0.00000 -0.02930 -0.02925 0.02515 D16 -3.10872 0.00005 0.00000 -0.02428 -0.02423 -3.13296 D17 2.98432 -0.00064 0.00000 0.00266 0.00257 2.98689 D18 -0.17879 -0.00043 0.00000 0.00768 0.00758 -0.17121 D19 -0.72545 -0.00350 0.00000 0.09385 0.09417 -0.63128 D20 2.80341 0.00032 0.00000 0.06095 0.06119 2.86460 D21 2.63020 -0.00324 0.00000 0.06357 0.06364 2.69384 D22 -0.12412 0.00057 0.00000 0.03067 0.03065 -0.09347 D23 -0.02564 -0.00013 0.00000 0.00208 0.00203 -0.02361 D24 3.11886 0.00015 0.00000 0.00388 0.00388 3.12274 D25 3.13839 -0.00035 0.00000 -0.00314 -0.00319 3.13520 D26 -0.00029 -0.00007 0.00000 -0.00134 -0.00134 -0.00163 D27 -0.01535 0.00018 0.00000 0.01353 0.01355 -0.00180 D28 3.12765 0.00032 0.00000 0.01563 0.01569 -3.13985 D29 3.12344 -0.00010 0.00000 0.01180 0.01177 3.13521 D30 -0.01675 0.00005 0.00000 0.01389 0.01391 -0.00284 D31 0.02552 0.00018 0.00000 -0.00066 -0.00057 0.02495 D32 -3.14021 0.00016 0.00000 0.00367 0.00376 -3.13645 D33 -3.11753 0.00003 0.00000 -0.00284 -0.00280 -3.12033 D34 -0.00007 0.00001 0.00000 0.00149 0.00153 0.00146 D35 1.32428 0.00259 0.00000 0.02169 0.02115 1.34542 D36 2.68347 0.00205 0.00000 -0.00130 -0.00143 2.68204 D37 -1.05150 0.00095 0.00000 0.02723 0.02704 -1.02446 D38 -2.76911 0.00114 0.00000 0.01536 0.01487 -2.75424 D39 -1.40991 0.00060 0.00000 -0.00763 -0.00771 -1.41762 D40 1.13830 -0.00050 0.00000 0.02090 0.02076 1.15906 D41 1.57743 0.00087 0.00000 -0.07647 -0.07644 1.50099 D42 -1.92030 -0.00257 0.00000 -0.04565 -0.04556 -1.96585 D43 -1.70993 -0.00227 0.00000 0.01636 0.01699 -1.69294 D44 2.64110 -0.00222 0.00000 0.02338 0.02356 2.66467 D45 0.06973 0.00073 0.00000 0.00914 0.00962 0.07935 D46 -2.12888 -0.00083 0.00000 0.02206 0.02248 -2.10640 Item Value Threshold Converged? Maximum Force 0.012983 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.169532 0.001800 NO RMS Displacement 0.041371 0.001200 NO Predicted change in Energy= 1.209278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631059 -0.592472 -0.777333 2 6 0 0.695701 0.841018 -0.508597 3 6 0 1.862435 1.350406 0.201306 4 6 0 2.874021 0.531522 0.577703 5 6 0 2.810533 -0.889616 0.308473 6 6 0 1.737322 -1.424357 -0.322567 7 6 0 -0.535342 -1.147243 -1.248948 8 6 0 -0.405300 1.631331 -0.730247 9 1 0 1.893300 2.421193 0.402295 10 1 0 3.755367 0.911894 1.093090 11 1 0 3.648490 -1.505935 0.632517 12 1 0 1.672869 -2.492793 -0.527999 13 1 0 -0.702479 -2.217824 -1.215502 14 1 0 -1.105580 1.488077 -1.547224 15 16 0 -1.814290 0.038974 0.339721 16 8 0 -3.115807 0.190501 -0.221979 17 8 0 -1.451069 -0.232598 1.689259 18 1 0 -0.474929 2.628257 -0.310487 19 1 0 -1.196461 -0.658683 -1.959078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459894 0.000000 3 C 2.499759 1.457637 0.000000 4 C 2.851379 2.453755 1.354825 0.000000 5 C 2.453033 2.852229 2.434763 1.447808 0.000000 6 C 1.456936 2.500301 2.826553 2.434755 1.354969 7 C 1.375022 2.452911 3.753775 4.216475 3.699569 8 C 2.453886 1.373290 2.467657 3.697872 4.216123 9 H 3.473752 2.181954 1.089925 2.136221 3.436797 10 H 3.939910 3.454269 2.137934 1.089530 2.180314 11 H 3.453546 3.940722 3.396265 2.180375 1.089507 12 H 2.181457 3.474123 3.916376 3.436833 2.136385 13 H 2.147577 3.436734 4.617185 4.854466 4.053133 14 H 2.817327 2.177624 3.447524 4.611674 4.942972 15 S 2.761570 2.768208 3.906063 4.720117 4.717228 16 O 3.867877 3.877230 5.129078 6.052589 6.047275 17 O 3.247898 3.254511 3.962224 4.530545 4.527636 18 H 3.437186 2.145657 2.712583 4.049771 4.853122 19 H 2.177323 2.816607 4.249770 4.941727 4.609893 6 7 8 9 10 6 C 0.000000 7 C 2.469813 0.000000 8 C 3.754232 2.829564 0.000000 9 H 3.916377 4.621542 2.681436 0.000000 10 H 3.396270 5.304278 4.599271 2.494489 0.000000 11 H 2.138084 4.601415 5.304034 4.307671 2.463624 12 H 1.089914 2.684487 4.622563 5.006126 4.307739 13 H 2.716534 1.084065 3.890987 5.556602 5.915836 14 H 4.250194 2.712757 1.085525 3.696568 5.561658 15 S 3.897937 2.359383 2.380271 4.407393 5.687762 16 O 5.115735 3.082697 3.111459 5.518774 7.032982 17 O 3.953931 3.210637 3.228293 4.459113 5.363977 18 H 4.617129 3.890856 1.083932 2.481823 4.776121 19 H 3.445505 1.086302 2.716638 4.960680 6.025200 11 12 13 14 15 11 H 0.000000 12 H 2.494747 0.000000 13 H 4.780470 2.488081 0.000000 14 H 6.026322 4.960436 3.742491 0.000000 15 S 5.684579 4.395800 2.957699 2.482486 0.000000 16 O 7.025936 5.497739 3.551235 2.735140 1.425628 17 O 5.361305 4.447887 3.597102 3.681699 1.423703 18 H 5.914675 5.557472 4.935112 1.796454 2.986812 19 H 5.559473 3.693914 1.796620 2.187799 2.480507 16 17 18 19 16 O 0.000000 17 O 2.569668 0.000000 18 H 3.595097 3.624407 0.000000 19 H 2.724429 3.681947 3.747323 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651635 -0.723018 -0.649299 2 6 0 0.658402 0.736833 -0.640307 3 6 0 1.807877 1.410396 -0.048931 4 6 0 2.855320 0.712438 0.452336 5 6 0 2.849187 -0.735310 0.440648 6 6 0 1.794764 -1.416048 -0.069966 7 6 0 -0.493939 -1.398777 -0.998146 8 6 0 -0.476096 1.430690 -0.982948 9 1 0 1.795528 2.500227 -0.041719 10 1 0 3.723665 1.213187 0.879307 11 1 0 3.714350 -1.250318 0.856923 12 1 0 1.773425 -2.505692 -0.081485 13 1 0 -0.616098 -2.452093 -0.772755 14 1 0 -1.175538 1.116598 -1.751382 15 16 0 -1.809966 -0.000506 0.372839 16 8 0 -3.120589 -0.003215 -0.188120 17 8 0 -1.426252 -0.012885 1.743803 18 1 0 -0.584232 2.482844 -0.745909 19 1 0 -1.179819 -1.071078 -1.774184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0021572 0.7013877 0.6550120 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 337.7018214287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 -0.025258 0.002366 0.004344 Ang= -2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401350043398E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-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 -0.000589709 -0.000308913 -0.000336410 2 6 0.000339570 0.000079584 0.000037087 3 6 0.000145552 0.000058821 0.000137113 4 6 -0.000038211 0.000190334 0.000037650 5 6 -0.000055887 -0.000183472 -0.000106578 6 6 0.000154686 -0.000125170 0.000084042 7 6 0.000871364 0.000191473 -0.000256537 8 6 -0.000107882 -0.000077340 -0.000142595 9 1 0.000015980 0.000000246 0.000009504 10 1 0.000017889 0.000016266 -0.000023853 11 1 -0.000004479 -0.000018463 0.000017432 12 1 -0.000030860 -0.000024825 0.000092332 13 1 0.000073583 0.000031965 0.000054976 14 1 -0.000081369 -0.000016831 -0.000010969 15 16 -0.000297281 0.000130602 -0.000116640 16 8 -0.000099910 0.000070879 0.000245201 17 8 -0.000052694 -0.000012386 -0.000034670 18 1 -0.000084070 -0.000040055 0.000046544 19 1 -0.000176271 0.000037285 0.000266370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871364 RMS 0.000191839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508006 RMS 0.000111299 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.05990 0.00523 0.00620 0.00670 0.00725 Eigenvalues --- 0.00885 0.01025 0.01483 0.01538 0.01952 Eigenvalues --- 0.02063 0.02203 0.02241 0.02330 0.02570 Eigenvalues --- 0.02823 0.03006 0.03032 0.03139 0.03804 Eigenvalues --- 0.03963 0.06897 0.07652 0.09149 0.10374 Eigenvalues --- 0.10403 0.10928 0.11069 0.11105 0.13660 Eigenvalues --- 0.14687 0.14777 0.16160 0.23344 0.24824 Eigenvalues --- 0.25957 0.26193 0.27135 0.27433 0.27612 Eigenvalues --- 0.27960 0.30732 0.37940 0.38687 0.41882 Eigenvalues --- 0.50333 0.53124 0.63011 0.65382 0.66781 Eigenvalues --- 0.71805 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D11 D21 1 0.46151 0.35433 0.31159 -0.31050 0.28712 R18 D14 D41 D10 A28 1 0.26194 -0.24772 -0.22480 -0.13191 -0.10996 RFO step: Lambda0=1.737154749D-06 Lambda=-2.93673715D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00746028 RMS(Int)= 0.00004169 Iteration 2 RMS(Cart)= 0.00005042 RMS(Int)= 0.00001355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75880 0.00012 0.00000 0.00016 0.00017 2.75897 R2 2.75321 0.00018 0.00000 0.00070 0.00070 2.75391 R3 2.59841 -0.00051 0.00000 -0.00096 -0.00096 2.59746 R4 2.75453 0.00017 0.00000 -0.00046 -0.00046 2.75407 R5 2.59514 0.00028 0.00000 0.00125 0.00126 2.59640 R6 2.56025 -0.00003 0.00000 0.00010 0.00011 2.56036 R7 2.05966 0.00000 0.00000 -0.00009 -0.00009 2.05957 R8 2.73596 0.00023 0.00000 0.00046 0.00046 2.73642 R9 2.05891 0.00001 0.00000 0.00001 0.00001 2.05893 R10 2.56052 -0.00004 0.00000 -0.00008 -0.00008 2.56044 R11 2.05887 0.00001 0.00000 0.00003 0.00003 2.05890 R12 2.05964 0.00001 0.00000 -0.00005 -0.00005 2.05959 R13 2.04859 -0.00004 0.00000 -0.00010 -0.00010 2.04849 R14 4.45859 0.00039 0.00000 0.01908 0.01905 4.47764 R15 2.05281 0.00005 0.00000 -0.00057 -0.00056 2.05225 R16 2.05135 0.00006 0.00000 0.00023 0.00023 2.05157 R17 2.04833 -0.00001 0.00000 -0.00006 -0.00006 2.04827 R18 4.69122 0.00000 0.00000 -0.00849 -0.00850 4.68272 R19 2.69405 0.00000 0.00000 -0.00013 -0.00013 2.69392 R20 2.69041 -0.00004 0.00000 0.00018 0.00018 2.69059 R21 4.68748 -0.00016 0.00000 0.00043 0.00045 4.68792 A1 2.05961 -0.00003 0.00000 -0.00052 -0.00052 2.05909 A2 2.09078 0.00007 0.00000 0.00034 0.00033 2.09110 A3 2.11858 -0.00004 0.00000 0.00003 0.00004 2.11862 A4 2.05809 0.00005 0.00000 0.00101 0.00101 2.05909 A5 2.09425 -0.00023 0.00000 -0.00340 -0.00342 2.09083 A6 2.11673 0.00018 0.00000 0.00221 0.00222 2.11896 A7 2.11967 -0.00006 0.00000 -0.00071 -0.00071 2.11896 A8 2.04407 0.00005 0.00000 0.00044 0.00044 2.04451 A9 2.11932 0.00001 0.00000 0.00025 0.00025 2.11957 A10 2.10468 0.00002 0.00000 0.00015 0.00015 2.10483 A11 2.12280 -0.00002 0.00000 -0.00009 -0.00009 2.12271 A12 2.05570 0.00000 0.00000 -0.00006 -0.00006 2.05563 A13 2.10449 0.00004 0.00000 0.00030 0.00030 2.10479 A14 2.05582 -0.00001 0.00000 -0.00017 -0.00017 2.05566 A15 2.12287 -0.00003 0.00000 -0.00014 -0.00014 2.12272 A16 2.11934 -0.00003 0.00000 -0.00034 -0.00035 2.11899 A17 2.04429 0.00003 0.00000 0.00028 0.00029 2.04457 A18 2.11940 0.00000 0.00000 0.00010 0.00010 2.11950 A19 2.11606 -0.00015 0.00000 -0.00118 -0.00117 2.11489 A20 1.59683 0.00024 0.00000 -0.00321 -0.00322 1.59361 A21 2.16400 0.00024 0.00000 0.00288 0.00286 2.16686 A22 1.97378 -0.00007 0.00000 0.00476 0.00476 1.97854 A23 1.95033 -0.00004 0.00000 0.00104 0.00102 1.95135 A24 2.16848 0.00004 0.00000 -0.00240 -0.00246 2.16602 A25 2.11565 0.00001 0.00000 0.00013 0.00014 2.11579 A26 1.95130 -0.00004 0.00000 0.00012 0.00013 1.95143 A27 1.25470 0.00009 0.00000 -0.00930 -0.00934 1.24535 A28 1.18847 -0.00014 0.00000 -0.00237 -0.00239 1.18608 A29 1.85774 0.00026 0.00000 0.01549 0.01547 1.87321 A30 1.98675 -0.00002 0.00000 -0.00494 -0.00495 1.98181 A31 1.46973 0.00013 0.00000 0.00195 0.00199 1.47172 A32 2.43260 0.00003 0.00000 -0.00120 -0.00122 2.43138 A33 0.91303 -0.00007 0.00000 -0.00106 -0.00105 0.91198 A34 2.24806 -0.00016 0.00000 -0.00385 -0.00388 2.24419 A35 1.46273 0.00020 0.00000 0.01398 0.01399 1.47672 A36 2.43607 -0.00002 0.00000 -0.00562 -0.00564 2.43043 D1 -0.00250 0.00003 0.00000 0.00462 0.00462 0.00211 D2 -2.96666 0.00001 0.00000 0.00555 0.00554 -2.96111 D3 2.96121 -0.00001 0.00000 0.00369 0.00369 2.96490 D4 -0.00294 -0.00002 0.00000 0.00462 0.00462 0.00167 D5 -0.02218 -0.00004 0.00000 -0.00567 -0.00567 -0.02786 D6 3.13839 -0.00006 0.00000 -0.00807 -0.00807 3.13032 D7 -2.98292 -0.00001 0.00000 -0.00476 -0.00476 -2.98768 D8 0.17766 -0.00004 0.00000 -0.00716 -0.00716 0.17050 D9 -2.86190 0.00000 0.00000 -0.00007 -0.00007 -2.86198 D10 -0.79656 0.00004 0.00000 0.00308 0.00307 -0.79349 D11 0.65172 -0.00014 0.00000 -0.00956 -0.00958 0.64214 D12 0.09565 -0.00003 0.00000 -0.00109 -0.00109 0.09457 D13 2.16099 0.00000 0.00000 0.00206 0.00206 2.16305 D14 -2.67391 -0.00017 0.00000 -0.01058 -0.01059 -2.68450 D15 0.02515 0.00001 0.00000 0.00000 0.00000 0.02514 D16 -3.13296 0.00000 0.00000 -0.00134 -0.00134 -3.13429 D17 2.98689 -0.00003 0.00000 -0.00155 -0.00155 2.98534 D18 -0.17121 -0.00003 0.00000 -0.00289 -0.00288 -0.17409 D19 -0.63128 0.00002 0.00000 -0.01334 -0.01333 -0.64461 D20 2.86460 0.00000 0.00000 -0.00566 -0.00565 2.85896 D21 2.69384 0.00002 0.00000 -0.01223 -0.01222 2.68162 D22 -0.09347 0.00000 0.00000 -0.00454 -0.00454 -0.09800 D23 -0.02361 -0.00003 0.00000 -0.00382 -0.00382 -0.02743 D24 3.12274 -0.00002 0.00000 -0.00325 -0.00325 3.11949 D25 3.13520 -0.00002 0.00000 -0.00243 -0.00243 3.13277 D26 -0.00163 -0.00001 0.00000 -0.00186 -0.00186 -0.00349 D27 -0.00180 0.00001 0.00000 0.00289 0.00289 0.00109 D28 -3.13985 0.00003 0.00000 0.00494 0.00494 -3.13490 D29 3.13521 0.00000 0.00000 0.00234 0.00234 3.13755 D30 -0.00284 0.00003 0.00000 0.00440 0.00440 0.00156 D31 0.02495 0.00002 0.00000 0.00200 0.00200 0.02694 D32 -3.13645 0.00005 0.00000 0.00450 0.00450 -3.13195 D33 -3.12033 0.00000 0.00000 -0.00014 -0.00014 -3.12047 D34 0.00146 0.00003 0.00000 0.00236 0.00236 0.00382 D35 1.34542 0.00005 0.00000 0.00161 0.00163 1.34705 D36 2.68204 0.00001 0.00000 -0.00458 -0.00461 2.67743 D37 -1.02446 0.00004 0.00000 0.00285 0.00285 -1.02161 D38 -2.75424 -0.00001 0.00000 0.00012 0.00013 -2.75411 D39 -1.41762 -0.00005 0.00000 -0.00607 -0.00611 -1.42372 D40 1.15906 -0.00002 0.00000 0.00136 0.00135 1.16042 D41 1.50099 0.00017 0.00000 0.01545 0.01546 1.51645 D42 -1.96585 0.00019 0.00000 0.00846 0.00847 -1.95739 D43 -1.69294 0.00018 0.00000 -0.00285 -0.00282 -1.69577 D44 2.66467 -0.00009 0.00000 -0.01971 -0.01968 2.64499 D45 0.07935 -0.00002 0.00000 -0.01291 -0.01290 0.06645 D46 -2.10640 0.00007 0.00000 -0.00346 -0.00344 -2.10984 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.045746 0.001800 NO RMS Displacement 0.007470 0.001200 NO Predicted change in Energy=-1.386292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633225 -0.594484 -0.779482 2 6 0 0.695496 0.838601 -0.507570 3 6 0 1.861118 1.349775 0.202371 4 6 0 2.874714 0.532156 0.576309 5 6 0 2.812006 -0.889515 0.308402 6 6 0 1.739189 -1.425850 -0.321864 7 6 0 -0.530585 -1.149778 -1.255393 8 6 0 -0.410372 1.623849 -0.727103 9 1 0 1.890269 2.420384 0.404312 10 1 0 3.756987 0.913813 1.089169 11 1 0 3.649599 -1.505175 0.634677 12 1 0 1.673653 -2.495108 -0.522474 13 1 0 -0.695108 -2.220775 -1.224076 14 1 0 -1.102917 1.483198 -1.551254 15 16 0 -1.815669 0.045203 0.336759 16 8 0 -3.120497 0.214709 -0.211798 17 8 0 -1.447759 -0.227420 1.684913 18 1 0 -0.487092 2.617875 -0.301828 19 1 0 -1.196418 -0.659807 -1.959668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459982 0.000000 3 C 2.500380 1.457391 0.000000 4 C 2.851624 2.453098 1.354882 0.000000 5 C 2.453084 2.851633 2.435128 1.448052 0.000000 6 C 1.457305 2.500304 2.827328 2.435143 1.354927 7 C 1.374516 2.452787 3.754075 4.216644 3.699473 8 C 2.452110 1.373955 2.469556 3.698981 4.215802 9 H 3.474329 2.181983 1.089878 2.136380 3.437184 10 H 3.940140 3.453687 2.137940 1.089538 2.180499 11 H 3.453653 3.940145 3.396512 2.180499 1.089521 12 H 2.181952 3.474282 3.917100 3.437179 2.136383 13 H 2.146382 3.436123 4.617128 4.854240 4.052233 14 H 2.815419 2.176941 3.446521 4.610049 4.941125 15 S 2.766275 2.765560 3.903682 4.721673 4.721216 16 O 3.881687 3.877954 5.126051 6.055116 6.056774 17 O 3.246302 3.246064 3.954004 4.526559 4.525346 18 H 3.435480 2.146313 2.715951 4.052541 4.853681 19 H 2.178233 2.816585 4.249866 4.942273 4.611330 6 7 8 9 10 6 C 0.000000 7 C 2.469730 0.000000 8 C 3.753065 2.826048 0.000000 9 H 3.917101 4.621819 2.684682 0.000000 10 H 3.396549 5.304587 4.601073 2.494678 0.000000 11 H 2.137974 4.601371 5.303641 4.307938 2.463655 12 H 1.089886 2.684353 4.620697 5.006788 4.307948 13 H 2.715086 1.084013 3.887054 5.556634 5.915901 14 H 4.248709 2.710656 1.085646 3.696177 5.560099 15 S 3.903178 2.369465 2.366175 4.402275 5.689912 16 O 5.130312 3.107822 3.097740 5.509299 7.034276 17 O 3.952218 3.215175 3.212661 4.448959 5.361595 18 H 4.616107 3.886694 1.083897 2.487867 4.780262 19 H 3.447754 1.086005 2.711488 4.960203 6.025603 11 12 13 14 15 11 H 0.000000 12 H 2.494660 0.000000 13 H 4.779490 2.485666 0.000000 14 H 6.024540 4.959299 3.740691 0.000000 15 S 5.688725 4.400776 2.970945 2.477990 0.000000 16 O 7.036244 5.515751 3.583127 2.733831 1.425561 17 O 5.358985 4.445018 3.605852 3.676671 1.423798 18 H 5.915134 5.555187 4.930147 1.796608 2.965055 19 H 5.561399 3.697454 1.796949 2.183578 2.480743 16 17 18 19 16 O 0.000000 17 O 2.567303 0.000000 18 H 3.566249 3.600795 0.000000 19 H 2.742610 3.678736 3.740959 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656936 -0.730140 -0.644725 2 6 0 0.655264 0.729841 -0.644196 3 6 0 1.800875 1.414636 -0.058858 4 6 0 2.853301 0.725977 0.444982 5 6 0 2.854041 -0.722074 0.446277 6 6 0 1.802810 -1.412691 -0.057498 7 6 0 -0.483308 -1.414658 -0.991964 8 6 0 -0.486839 1.411386 -0.988944 9 1 0 1.782267 2.504355 -0.059377 10 1 0 3.720508 1.234592 0.864930 11 1 0 3.721086 -1.229061 0.868476 12 1 0 1.785019 -2.502430 -0.055378 13 1 0 -0.598378 -2.467326 -0.760161 14 1 0 -1.177608 1.089784 -1.762273 15 16 0 -1.811316 -0.001990 0.370068 16 8 0 -3.126113 0.005269 -0.180822 17 8 0 -1.422460 -0.002865 1.739737 18 1 0 -0.606230 2.462811 -0.754243 19 1 0 -1.175500 -1.093791 -1.764830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061892 0.7009591 0.6544144 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 337.7102613624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004131 -0.000138 -0.001324 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400366327693E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 -0.000200400 -0.000006802 -0.000113478 2 6 0.000464963 -0.000340000 0.000093512 3 6 -0.000089490 -0.000026288 -0.000059054 4 6 0.000022335 -0.000073744 0.000003565 5 6 -0.000029940 0.000041213 0.000032243 6 6 -0.000032194 0.000030237 0.000020026 7 6 0.000178761 0.000121726 0.000096693 8 6 -0.000310768 0.000158675 0.000095017 9 1 -0.000007578 -0.000000424 0.000004383 10 1 -0.000004434 -0.000005002 0.000011173 11 1 0.000007808 0.000002750 -0.000010827 12 1 0.000021375 0.000006174 -0.000040371 13 1 -0.000025327 0.000031340 0.000003919 14 1 -0.000131852 0.000057539 -0.000142716 15 16 0.000123815 0.000072099 -0.000071999 16 8 -0.000131745 -0.000077993 -0.000082633 17 8 0.000033333 -0.000055337 0.000127688 18 1 0.000063179 0.000099020 -0.000055819 19 1 0.000048159 -0.000035180 0.000088678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464963 RMS 0.000115066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426941 RMS 0.000064799 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05921 0.00522 0.00594 0.00717 0.00880 Eigenvalues --- 0.00946 0.01030 0.01450 0.01542 0.01952 Eigenvalues --- 0.02070 0.02193 0.02237 0.02322 0.02544 Eigenvalues --- 0.02815 0.03010 0.03035 0.03146 0.03805 Eigenvalues --- 0.03962 0.06899 0.07653 0.09150 0.10383 Eigenvalues --- 0.10404 0.10928 0.11069 0.11105 0.13653 Eigenvalues --- 0.14687 0.14777 0.16159 0.23353 0.24819 Eigenvalues --- 0.25957 0.26193 0.27136 0.27434 0.27613 Eigenvalues --- 0.27960 0.30733 0.37962 0.38692 0.41884 Eigenvalues --- 0.50333 0.53141 0.63066 0.65385 0.66790 Eigenvalues --- 0.71806 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D11 D21 1 0.45902 0.35516 0.31241 -0.30945 0.28735 R18 D14 D41 D10 D44 1 0.26392 -0.24520 -0.22664 -0.13363 0.11249 RFO step: Lambda0=1.833415710D-08 Lambda=-4.13629621D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253926 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75897 -0.00011 0.00000 -0.00029 -0.00029 2.75868 R2 2.75391 -0.00003 0.00000 -0.00004 -0.00004 2.75387 R3 2.59746 -0.00024 0.00000 -0.00029 -0.00029 2.59717 R4 2.75407 -0.00009 0.00000 -0.00017 -0.00017 2.75390 R5 2.59640 0.00043 0.00000 0.00051 0.00051 2.59691 R6 2.56036 0.00002 0.00000 0.00006 0.00006 2.56041 R7 2.05957 0.00000 0.00000 0.00002 0.00002 2.05959 R8 2.73642 -0.00007 0.00000 -0.00014 -0.00014 2.73628 R9 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56044 -0.00002 0.00000 -0.00001 -0.00001 2.56043 R11 2.05890 0.00000 0.00000 0.00003 0.00003 2.05892 R12 2.05959 0.00000 0.00000 0.00002 0.00002 2.05960 R13 2.04849 -0.00003 0.00000 0.00001 0.00001 2.04849 R14 4.47764 0.00000 0.00000 -0.00369 -0.00369 4.47395 R15 2.05225 -0.00007 0.00000 -0.00019 -0.00019 2.05207 R16 2.05157 0.00012 0.00000 0.00040 0.00040 2.05197 R17 2.04827 0.00006 0.00000 0.00018 0.00018 2.04845 R18 4.68272 0.00007 0.00000 0.00238 0.00238 4.68510 R19 2.69392 0.00014 0.00000 0.00037 0.00037 2.69429 R20 2.69059 0.00014 0.00000 0.00037 0.00037 2.69096 R21 4.68792 -0.00006 0.00000 -0.00253 -0.00253 4.68540 A1 2.05909 -0.00001 0.00000 0.00001 0.00001 2.05910 A2 2.09110 0.00007 0.00000 0.00005 0.00005 2.09115 A3 2.11862 -0.00006 0.00000 -0.00011 -0.00010 2.11851 A4 2.05909 0.00003 0.00000 0.00002 0.00002 2.05911 A5 2.09083 -0.00003 0.00000 0.00031 0.00031 2.09113 A6 2.11896 0.00001 0.00000 -0.00040 -0.00040 2.11856 A7 2.11896 0.00000 0.00000 0.00007 0.00007 2.11902 A8 2.04451 -0.00001 0.00000 0.00002 0.00002 2.04453 A9 2.11957 0.00000 0.00000 -0.00007 -0.00007 2.11950 A10 2.10483 -0.00002 0.00000 -0.00006 -0.00006 2.10477 A11 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A12 2.05563 0.00001 0.00000 0.00005 0.00005 2.05568 A13 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A14 2.05566 0.00000 0.00000 0.00003 0.00003 2.05569 A15 2.12272 0.00001 0.00000 0.00000 0.00000 2.12272 A16 2.11899 0.00002 0.00000 0.00004 0.00004 2.11903 A17 2.04457 -0.00001 0.00000 -0.00002 -0.00002 2.04455 A18 2.11950 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A19 2.11489 -0.00003 0.00000 0.00021 0.00021 2.11510 A20 1.59361 0.00005 0.00000 0.00093 0.00093 1.59455 A21 2.16686 0.00002 0.00000 -0.00004 -0.00004 2.16682 A22 1.97854 -0.00002 0.00000 -0.00097 -0.00097 1.97758 A23 1.95135 0.00001 0.00000 -0.00035 -0.00035 1.95100 A24 2.16602 -0.00006 0.00000 0.00077 0.00077 2.16679 A25 2.11579 0.00002 0.00000 -0.00059 -0.00059 2.11520 A26 1.95143 0.00003 0.00000 -0.00040 -0.00040 1.95104 A27 1.24535 -0.00004 0.00000 0.00115 0.00115 1.24650 A28 1.18608 0.00003 0.00000 0.00054 0.00054 1.18661 A29 1.87321 -0.00006 0.00000 -0.00352 -0.00353 1.86967 A30 1.98181 -0.00002 0.00000 -0.00154 -0.00154 1.98026 A31 1.47172 0.00000 0.00000 0.00396 0.00397 1.47569 A32 2.43138 0.00004 0.00000 0.00021 0.00020 2.43159 A33 0.91198 0.00002 0.00000 0.00039 0.00039 0.91237 A34 2.24419 0.00001 0.00000 -0.00027 -0.00029 2.24390 A35 1.47672 -0.00003 0.00000 -0.00234 -0.00234 1.47438 A36 2.43043 -0.00004 0.00000 -0.00131 -0.00132 2.42911 D1 0.00211 0.00000 0.00000 -0.00119 -0.00119 0.00092 D2 -2.96111 0.00001 0.00000 -0.00072 -0.00072 -2.96183 D3 2.96490 -0.00002 0.00000 -0.00147 -0.00147 2.96343 D4 0.00167 -0.00001 0.00000 -0.00100 -0.00100 0.00067 D5 -0.02786 0.00001 0.00000 0.00169 0.00169 -0.02617 D6 3.13032 0.00003 0.00000 0.00202 0.00202 3.13234 D7 -2.98768 0.00001 0.00000 0.00195 0.00195 -2.98572 D8 0.17050 0.00003 0.00000 0.00228 0.00228 0.17279 D9 -2.86198 0.00002 0.00000 0.00012 0.00012 -2.86186 D10 -0.79349 0.00002 0.00000 -0.00034 -0.00034 -0.79383 D11 0.64214 0.00003 0.00000 0.00084 0.00084 0.64298 D12 0.09457 0.00001 0.00000 -0.00016 -0.00016 0.09441 D13 2.16305 0.00001 0.00000 -0.00061 -0.00061 2.16244 D14 -2.68450 0.00002 0.00000 0.00056 0.00056 -2.68394 D15 0.02514 -0.00001 0.00000 -0.00018 -0.00018 0.02497 D16 -3.13429 0.00001 0.00000 0.00043 0.00043 -3.13387 D17 2.98534 -0.00002 0.00000 -0.00058 -0.00058 2.98476 D18 -0.17409 -0.00001 0.00000 0.00003 0.00003 -0.17407 D19 -0.64461 0.00001 0.00000 0.00169 0.00169 -0.64291 D20 2.85896 0.00005 0.00000 0.00253 0.00253 2.86149 D21 2.68162 0.00002 0.00000 0.00213 0.00213 2.68375 D22 -0.09800 0.00006 0.00000 0.00297 0.00297 -0.09503 D23 -0.02743 0.00001 0.00000 0.00112 0.00112 -0.02631 D24 3.11949 0.00001 0.00000 0.00089 0.00089 3.12038 D25 3.13277 0.00000 0.00000 0.00049 0.00049 3.13326 D26 -0.00349 -0.00001 0.00000 0.00026 0.00026 -0.00323 D27 0.00109 0.00000 0.00000 -0.00065 -0.00065 0.00044 D28 -3.13490 -0.00002 0.00000 -0.00119 -0.00119 -3.13610 D29 3.13755 0.00000 0.00000 -0.00043 -0.00043 3.13712 D30 0.00156 -0.00001 0.00000 -0.00097 -0.00097 0.00059 D31 0.02694 -0.00001 0.00000 -0.00079 -0.00079 0.02615 D32 -3.13195 -0.00002 0.00000 -0.00113 -0.00113 -3.13308 D33 -3.12047 0.00000 0.00000 -0.00023 -0.00023 -3.12069 D34 0.00382 -0.00001 0.00000 -0.00057 -0.00057 0.00325 D35 1.34705 0.00005 0.00000 -0.00027 -0.00027 1.34678 D36 2.67743 0.00009 0.00000 0.00628 0.00628 2.68371 D37 -1.02161 0.00000 0.00000 -0.00081 -0.00081 -1.02242 D38 -2.75411 0.00003 0.00000 0.00015 0.00015 -2.75395 D39 -1.42372 0.00007 0.00000 0.00670 0.00670 -1.41703 D40 1.16042 -0.00002 0.00000 -0.00040 -0.00039 1.16003 D41 1.51645 -0.00006 0.00000 -0.00228 -0.00228 1.51417 D42 -1.95739 -0.00010 0.00000 -0.00311 -0.00311 -1.96050 D43 -1.69577 0.00003 0.00000 0.00092 0.00093 -1.69484 D44 2.64499 0.00010 0.00000 0.00685 0.00686 2.65185 D45 0.06645 0.00001 0.00000 -0.00090 -0.00090 0.06555 D46 -2.10984 0.00006 0.00000 0.00081 0.00081 -2.10903 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.019042 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-2.058855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632845 -0.593630 -0.779497 2 6 0 0.696103 0.839395 -0.508323 3 6 0 1.861652 1.350000 0.201963 4 6 0 2.874368 0.531802 0.577127 5 6 0 2.811221 -0.889715 0.308913 6 6 0 1.738581 -1.425424 -0.322172 7 6 0 -0.531516 -1.148524 -1.254076 8 6 0 -0.409183 1.625815 -0.728273 9 1 0 1.891352 2.420638 0.403729 10 1 0 3.756259 0.912956 1.091010 11 1 0 3.648559 -1.505765 0.635157 12 1 0 1.673179 -2.494475 -0.523969 13 1 0 -0.696774 -2.219392 -1.222103 14 1 0 -1.103250 1.485213 -1.551430 15 16 0 -1.815340 0.045318 0.337037 16 8 0 -3.121552 0.204633 -0.211784 17 8 0 -1.446058 -0.229310 1.684618 18 1 0 -0.483344 2.621000 -0.305015 19 1 0 -1.197261 -0.658882 -1.958509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459828 0.000000 3 C 2.500186 1.457302 0.000000 4 C 2.851570 2.453091 1.354913 0.000000 5 C 2.453085 2.851565 2.435045 1.447977 0.000000 6 C 1.457285 2.500164 2.827162 2.435053 1.354920 7 C 1.374361 2.452554 3.753655 4.216259 3.699163 8 C 2.452423 1.374224 2.469435 3.699006 4.215999 9 H 3.474144 2.181922 1.089889 2.136373 3.437090 10 H 3.940091 3.453670 2.137977 1.089535 2.180458 11 H 3.453660 3.940091 3.396481 2.180462 1.089535 12 H 2.181927 3.474135 3.916949 3.437095 2.136372 13 H 2.146366 3.435952 4.616716 4.853798 4.051923 14 H 2.816290 2.177802 3.447218 4.610986 4.942089 15 S 2.765594 2.766322 3.903935 4.720982 4.720185 16 O 3.880079 3.881410 5.129852 6.056441 6.055288 17 O 3.244445 3.246532 3.953913 4.524589 4.522512 18 H 3.435820 2.146286 2.715047 4.051809 4.853472 19 H 2.177984 2.816505 4.249729 4.942200 4.611119 6 7 8 9 10 6 C 0.000000 7 C 2.469505 0.000000 8 C 3.753381 2.826374 0.000000 9 H 3.916946 4.621420 2.684331 0.000000 10 H 3.396489 5.304163 4.600964 2.494662 0.000000 11 H 2.137977 4.601070 5.303866 4.307896 2.463659 12 H 1.089894 2.684273 4.621121 5.006651 4.307896 13 H 2.714998 1.084016 3.887440 5.556222 5.915370 14 H 4.249575 2.711433 1.085857 3.696661 5.561007 15 S 3.902306 2.367511 2.368571 4.402971 5.688935 16 O 5.127393 3.102530 3.105392 5.515319 7.035857 17 O 3.949660 3.212049 3.215375 4.449854 5.359220 18 H 4.616362 3.887461 1.083993 2.486291 4.779178 19 H 3.447369 1.085906 2.711897 4.960155 6.025580 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.779183 2.485909 0.000000 14 H 6.025512 4.960055 3.741360 0.000000 15 S 5.687611 4.400187 2.968336 2.479249 0.000000 16 O 7.034001 5.511088 3.574379 2.740087 1.425755 17 O 5.355914 4.442800 3.601510 3.678194 1.423995 18 H 5.914958 5.555774 4.931125 1.796621 2.969946 19 H 5.561140 3.696855 1.796656 2.184421 2.479406 16 17 18 19 16 O 0.000000 17 O 2.567475 0.000000 18 H 3.578779 3.606900 0.000000 19 H 2.738540 3.676793 3.741837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655526 -0.728066 -0.646649 2 6 0 0.656690 0.731759 -0.643555 3 6 0 1.803097 1.413278 -0.056178 4 6 0 2.853779 0.721768 0.447479 5 6 0 2.852232 -0.726206 0.445185 6 6 0 1.800294 -1.413878 -0.061117 7 6 0 -0.486128 -1.409738 -0.994238 8 6 0 -0.484004 1.416627 -0.987450 9 1 0 1.786418 2.503038 -0.054426 10 1 0 3.721258 1.228012 0.869716 11 1 0 3.718376 -1.235643 0.866322 12 1 0 1.781237 -2.503604 -0.062663 13 1 0 -0.603281 -2.462563 -0.764183 14 1 0 -1.176658 1.097814 -1.760543 15 16 0 -1.811105 0.000284 0.370086 16 8 0 -3.126795 0.000338 -0.179218 17 8 0 -1.420860 -0.006191 1.739550 18 1 0 -0.599580 2.468548 -0.752616 19 1 0 -1.177774 -1.086598 -1.766507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057814 0.7010569 0.6545308 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 337.7101126516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001162 -0.000053 0.000397 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400206557140E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.000051312 -0.000023238 -0.000027691 2 6 0.000039963 -0.000029524 0.000008822 3 6 0.000003027 -0.000002328 0.000012123 4 6 0.000004994 0.000008046 -0.000001681 5 6 -0.000007758 -0.000004862 0.000003216 6 6 0.000002443 -0.000004204 0.000009880 7 6 0.000028999 0.000032306 0.000016674 8 6 -0.000047402 0.000033072 -0.000028243 9 1 0.000000823 -0.000000093 0.000000124 10 1 -0.000003480 -0.000001410 0.000004164 11 1 0.000002257 0.000000310 -0.000002893 12 1 0.000005465 0.000002224 -0.000011223 13 1 -0.000007633 0.000007603 -0.000001249 14 1 -0.000018531 0.000006666 -0.000003699 15 16 0.000005411 -0.000101936 0.000032074 16 8 0.000057756 0.000039132 -0.000003201 17 8 -0.000017572 0.000046143 -0.000016199 18 1 -0.000007150 0.000002430 0.000004678 19 1 0.000009698 -0.000010336 0.000004325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101936 RMS 0.000024173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054623 RMS 0.000015433 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05927 0.00489 0.00671 0.00737 0.00814 Eigenvalues --- 0.01025 0.01195 0.01534 0.01682 0.01942 Eigenvalues --- 0.02074 0.02181 0.02246 0.02315 0.02691 Eigenvalues --- 0.02811 0.03018 0.03034 0.03154 0.03810 Eigenvalues --- 0.03964 0.06935 0.07678 0.09156 0.10403 Eigenvalues --- 0.10407 0.10928 0.11070 0.11105 0.13655 Eigenvalues --- 0.14687 0.14778 0.16158 0.23353 0.24833 Eigenvalues --- 0.25957 0.26193 0.27136 0.27433 0.27617 Eigenvalues --- 0.27960 0.30740 0.37993 0.38694 0.41886 Eigenvalues --- 0.50341 0.53214 0.63133 0.65392 0.66798 Eigenvalues --- 0.71806 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D11 D21 1 0.46067 0.35475 0.31105 -0.30934 0.28642 R18 D14 D41 D10 A28 1 0.26315 -0.24462 -0.22615 -0.13387 -0.11004 RFO step: Lambda0=3.568975140D-09 Lambda=-7.29749261D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137113 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00001 0.00000 0.00004 0.00004 2.75872 R2 2.75387 0.00000 0.00000 0.00000 0.00000 2.75387 R3 2.59717 -0.00005 0.00000 -0.00009 -0.00009 2.59708 R4 2.75390 0.00001 0.00000 0.00002 0.00002 2.75393 R5 2.59691 0.00005 0.00000 0.00006 0.00006 2.59696 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 0.00000 0.00000 -0.00001 -0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R13 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R14 4.47395 -0.00001 0.00000 0.00051 0.00051 4.47446 R15 2.05207 -0.00002 0.00000 -0.00001 -0.00001 2.05206 R16 2.05197 -0.00001 0.00000 0.00002 0.00002 2.05199 R17 2.04845 0.00000 0.00000 0.00001 0.00001 2.04846 R18 4.68510 0.00000 0.00000 0.00086 0.00086 4.68596 R19 2.69429 -0.00005 0.00000 -0.00010 -0.00010 2.69419 R20 2.69096 -0.00003 0.00000 -0.00014 -0.00014 2.69082 R21 4.68540 0.00001 0.00000 -0.00014 -0.00014 4.68525 A1 2.05910 0.00000 0.00000 0.00004 0.00004 2.05914 A2 2.09115 0.00000 0.00000 -0.00011 -0.00011 2.09104 A3 2.11851 0.00000 0.00000 0.00006 0.00006 2.11857 A4 2.05911 0.00000 0.00000 -0.00005 -0.00005 2.05906 A5 2.09113 0.00000 0.00000 0.00006 0.00006 2.09120 A6 2.11856 0.00001 0.00000 -0.00005 -0.00005 2.11851 A7 2.11902 0.00000 0.00000 0.00002 0.00002 2.11905 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A10 2.10477 0.00000 0.00000 0.00001 0.00001 2.10478 A11 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11903 0.00000 0.00000 0.00000 0.00000 2.11903 A17 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11510 0.00000 0.00000 0.00017 0.00017 2.11527 A20 1.59455 -0.00002 0.00000 -0.00029 -0.00029 1.59425 A21 2.16682 0.00000 0.00000 0.00001 0.00001 2.16682 A22 1.97758 0.00000 0.00000 0.00047 0.00047 1.97804 A23 1.95100 0.00000 0.00000 -0.00013 -0.00013 1.95087 A24 2.16679 0.00000 0.00000 0.00017 0.00017 2.16696 A25 2.11520 0.00001 0.00000 -0.00002 -0.00002 2.11519 A26 1.95104 0.00000 0.00000 -0.00013 -0.00013 1.95090 A27 1.24650 -0.00004 0.00000 -0.00092 -0.00092 1.24558 A28 1.18661 0.00001 0.00000 -0.00007 -0.00007 1.18654 A29 1.86967 0.00000 0.00000 -0.00045 -0.00045 1.86923 A30 1.98026 0.00003 0.00000 0.00241 0.00241 1.98267 A31 1.47569 -0.00005 0.00000 -0.00198 -0.00198 1.47371 A32 2.43159 0.00000 0.00000 -0.00047 -0.00047 2.43111 A33 0.91237 0.00000 0.00000 -0.00010 -0.00010 0.91227 A34 2.24390 0.00001 0.00000 0.00029 0.00029 2.24418 A35 1.47438 0.00000 0.00000 -0.00084 -0.00084 1.47354 A36 2.42911 0.00002 0.00000 0.00243 0.00243 2.43154 D1 0.00092 -0.00001 0.00000 -0.00128 -0.00128 -0.00036 D2 -2.96183 0.00000 0.00000 -0.00103 -0.00103 -2.96286 D3 2.96343 -0.00001 0.00000 -0.00135 -0.00135 2.96208 D4 0.00067 -0.00001 0.00000 -0.00110 -0.00110 -0.00042 D5 -0.02617 0.00001 0.00000 0.00117 0.00117 -0.02501 D6 3.13234 0.00001 0.00000 0.00137 0.00137 3.13371 D7 -2.98572 0.00001 0.00000 0.00125 0.00125 -2.98447 D8 0.17279 0.00001 0.00000 0.00146 0.00146 0.17425 D9 -2.86186 0.00001 0.00000 0.00017 0.00017 -2.86169 D10 -0.79383 0.00000 0.00000 0.00060 0.00060 -0.79323 D11 0.64298 0.00000 0.00000 0.00002 0.00002 0.64300 D12 0.09441 0.00000 0.00000 0.00009 0.00009 0.09450 D13 2.16244 0.00000 0.00000 0.00052 0.00052 2.16296 D14 -2.68394 0.00000 0.00000 -0.00005 -0.00005 -2.68400 D15 0.02497 0.00000 0.00000 0.00053 0.00053 0.02549 D16 -3.13387 0.00000 0.00000 0.00064 0.00064 -3.13323 D17 2.98476 0.00000 0.00000 0.00028 0.00028 2.98505 D18 -0.17407 0.00000 0.00000 0.00039 0.00039 -0.17368 D19 -0.64291 0.00000 0.00000 0.00029 0.00029 -0.64262 D20 2.86149 -0.00001 0.00000 0.00026 0.00026 2.86175 D21 2.68375 0.00001 0.00000 0.00055 0.00055 2.68430 D22 -0.09503 0.00000 0.00000 0.00052 0.00052 -0.09451 D23 -0.02631 0.00000 0.00000 0.00041 0.00041 -0.02590 D24 3.12038 0.00000 0.00000 0.00037 0.00037 3.12075 D25 3.13326 0.00000 0.00000 0.00030 0.00030 3.13356 D26 -0.00323 0.00000 0.00000 0.00026 0.00026 -0.00298 D27 0.00044 0.00000 0.00000 -0.00058 -0.00058 -0.00014 D28 -3.13610 0.00000 0.00000 -0.00076 -0.00076 -3.13686 D29 3.13712 0.00000 0.00000 -0.00053 -0.00053 3.13659 D30 0.00059 0.00000 0.00000 -0.00072 -0.00072 -0.00013 D31 0.02615 0.00000 0.00000 -0.00024 -0.00024 0.02591 D32 -3.13308 0.00000 0.00000 -0.00046 -0.00046 -3.13354 D33 -3.12069 0.00000 0.00000 -0.00005 -0.00005 -3.12074 D34 0.00325 0.00000 0.00000 -0.00026 -0.00026 0.00299 D35 1.34678 0.00003 0.00000 0.00018 0.00018 1.34696 D36 2.68371 -0.00003 0.00000 -0.00192 -0.00192 2.68179 D37 -1.02242 0.00003 0.00000 0.00103 0.00103 -1.02139 D38 -2.75395 0.00002 0.00000 0.00037 0.00038 -2.75358 D39 -1.41703 -0.00003 0.00000 -0.00172 -0.00172 -1.41875 D40 1.16003 0.00002 0.00000 0.00123 0.00123 1.16125 D41 1.51417 -0.00001 0.00000 0.00010 0.00010 1.51426 D42 -1.96050 0.00000 0.00000 0.00014 0.00014 -1.96036 D43 -1.69484 -0.00002 0.00000 -0.00035 -0.00035 -1.69518 D44 2.65185 -0.00004 0.00000 -0.00080 -0.00080 2.65105 D45 0.06555 0.00004 0.00000 0.00339 0.00339 0.06893 D46 -2.10903 0.00000 0.00000 -0.00033 -0.00033 -2.10936 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007154 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-3.630823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632963 -0.594080 -0.779919 2 6 0 0.695832 0.838949 -0.508553 3 6 0 1.860834 1.349571 0.202645 4 6 0 2.873644 0.531542 0.577917 5 6 0 2.811404 -0.889787 0.308460 6 6 0 1.739226 -1.425581 -0.323329 7 6 0 -0.531496 -1.149188 -1.253873 8 6 0 -0.409470 1.625280 -0.728925 9 1 0 1.890004 2.420095 0.405101 10 1 0 3.754961 0.912695 1.092783 11 1 0 3.649117 -1.505588 0.634204 12 1 0 1.674681 -2.494430 -0.526446 13 1 0 -0.696671 -2.220058 -1.221943 14 1 0 -1.103378 1.484681 -1.552228 15 16 0 -1.814378 0.045488 0.337779 16 8 0 -3.119931 0.206700 -0.211921 17 8 0 -1.445870 -0.225524 1.686224 18 1 0 -0.483830 2.620498 -0.305761 19 1 0 -1.197802 -0.659611 -1.957813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459851 0.000000 3 C 2.500175 1.457315 0.000000 4 C 2.851560 2.453117 1.354912 0.000000 5 C 2.453082 2.851610 2.435057 1.447984 0.000000 6 C 1.457287 2.500215 2.827173 2.435052 1.354916 7 C 1.374316 2.452453 3.753463 4.216075 3.699075 8 C 2.452515 1.374254 2.469436 3.699046 4.216131 9 H 3.474144 2.181933 1.089891 2.136363 3.437097 10 H 3.940083 3.453692 2.137972 1.089534 2.180460 11 H 3.453660 3.940131 3.396488 2.180464 1.089533 12 H 2.181915 3.474173 3.916959 3.437097 2.136372 13 H 2.146419 3.435915 4.616549 4.853653 4.051955 14 H 2.816486 2.177932 3.447374 4.611150 4.942244 15 S 2.765462 2.765324 3.902061 4.719266 4.719477 16 O 3.879187 3.879147 5.126991 6.054116 6.054239 17 O 3.246420 3.246080 3.951736 4.523240 4.523700 18 H 3.435923 2.146310 2.714992 4.051822 4.853652 19 H 2.177942 2.816361 4.249664 4.942211 4.611150 6 7 8 9 10 6 C 0.000000 7 C 2.469511 0.000000 8 C 3.753553 2.826329 0.000000 9 H 3.916959 4.621216 2.684273 0.000000 10 H 3.396483 5.303949 4.600965 2.494640 0.000000 11 H 2.137979 4.601019 5.304015 4.307894 2.463654 12 H 1.089890 2.684407 4.621330 5.006665 4.307896 13 H 2.715197 1.084004 3.887439 5.556004 5.915161 14 H 4.249731 2.711703 1.085866 3.696819 5.561179 15 S 3.902462 2.367783 2.367989 4.400652 5.686794 16 O 5.127198 3.102272 3.102622 5.511740 7.033124 17 O 3.952629 3.214562 3.214428 4.446193 5.356898 18 H 4.616605 3.887380 1.084000 2.486076 4.779107 19 H 3.447373 1.085901 2.711524 4.960090 6.025624 11 12 13 14 15 11 H 0.000000 12 H 2.494657 0.000000 13 H 4.779290 2.486424 0.000000 14 H 6.025645 4.960158 3.741603 0.000000 15 S 5.687133 4.401318 2.968956 2.479702 0.000000 16 O 7.033340 5.512108 3.575121 2.737909 1.425702 17 O 5.357630 4.447660 3.605121 3.678271 1.423921 18 H 5.915181 5.556110 4.931093 1.796553 2.969037 19 H 5.561192 3.696827 1.796562 2.184354 2.479329 16 17 18 19 16 O 0.000000 17 O 2.567539 0.000000 18 H 3.575508 3.604631 0.000000 19 H 2.737373 3.678176 3.741410 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655909 -0.730211 -0.645171 2 6 0 0.655769 0.729640 -0.645684 3 6 0 1.801188 1.413569 -0.059150 4 6 0 2.852376 0.724223 0.446410 5 6 0 2.852628 -0.723760 0.446617 6 6 0 1.801598 -1.413603 -0.058607 7 6 0 -0.485391 -1.413600 -0.990361 8 6 0 -0.485359 1.412729 -0.991793 9 1 0 1.783304 2.503313 -0.059528 10 1 0 3.718957 1.232266 0.868327 11 1 0 3.719438 -1.231388 0.868561 12 1 0 1.784062 -2.503352 -0.058662 13 1 0 -0.601806 -2.465902 -0.757613 14 1 0 -1.177632 1.091451 -1.764220 15 16 0 -1.810388 0.000097 0.370608 16 8 0 -3.125494 -0.000379 -0.179958 17 8 0 -1.421111 0.001110 1.740285 18 1 0 -0.601804 2.465190 -0.759797 19 1 0 -1.177770 -1.092903 -1.762985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051123 0.7012704 0.6547905 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 337.7208930270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001456 -0.000009 -0.000209 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400177194820E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000008511 0.000003736 -0.000009910 2 6 0.000062357 -0.000025136 -0.000004976 3 6 -0.000004587 -0.000000309 -0.000005168 4 6 0.000002188 -0.000004582 -0.000001318 5 6 0.000000857 0.000003179 -0.000000522 6 6 -0.000002270 0.000000197 0.000004085 7 6 0.000016355 0.000006256 0.000000068 8 6 -0.000025932 0.000012198 0.000020128 9 1 -0.000000047 0.000000221 0.000000199 10 1 0.000000377 0.000000057 -0.000000149 11 1 0.000000145 0.000000092 0.000000065 12 1 -0.000000905 -0.000000340 0.000001007 13 1 0.000002938 0.000001595 0.000007373 14 1 -0.000009500 -0.000006373 -0.000004168 15 16 -0.000017311 0.000011282 -0.000023952 16 8 -0.000016392 0.000001783 -0.000003239 17 8 0.000006468 -0.000006906 0.000016294 18 1 -0.000003490 0.000005366 0.000001848 19 1 -0.000002740 -0.000002315 0.000002336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062357 RMS 0.000012058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047173 RMS 0.000008509 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05934 0.00525 0.00590 0.00709 0.00870 Eigenvalues --- 0.01040 0.01156 0.01552 0.01739 0.01931 Eigenvalues --- 0.02077 0.02156 0.02246 0.02313 0.02696 Eigenvalues --- 0.02808 0.03024 0.03037 0.03153 0.03809 Eigenvalues --- 0.03971 0.06987 0.07721 0.09177 0.10404 Eigenvalues --- 0.10447 0.10928 0.11070 0.11105 0.13655 Eigenvalues --- 0.14687 0.14778 0.16156 0.23340 0.24836 Eigenvalues --- 0.25957 0.26193 0.27136 0.27432 0.27616 Eigenvalues --- 0.27960 0.30739 0.37994 0.38685 0.41886 Eigenvalues --- 0.50341 0.53218 0.63034 0.65384 0.66794 Eigenvalues --- 0.71806 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D11 D21 1 0.45934 0.35562 0.31292 -0.30784 0.28747 R18 D14 D41 D10 A28 1 0.26265 -0.24316 -0.22675 -0.13353 -0.10995 RFO step: Lambda0=5.011458956D-11 Lambda=-7.85782038D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047076 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75387 0.00000 0.00000 0.00003 0.00003 2.75390 R3 2.59708 0.00000 0.00000 -0.00002 -0.00002 2.59706 R4 2.75393 -0.00001 0.00000 -0.00001 -0.00001 2.75392 R5 2.59696 0.00005 0.00000 0.00004 0.00004 2.59700 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R14 4.47446 0.00002 0.00000 0.00007 0.00007 4.47453 R15 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 R16 2.05199 0.00002 0.00000 0.00004 0.00004 2.05203 R17 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 R18 4.68596 0.00000 0.00000 -0.00087 -0.00087 4.68509 R19 2.69419 0.00002 0.00000 0.00003 0.00003 2.69422 R20 2.69082 0.00002 0.00000 0.00002 0.00002 2.69084 R21 4.68525 -0.00001 0.00000 -0.00018 -0.00018 4.68507 A1 2.05914 0.00000 0.00000 -0.00004 -0.00004 2.05910 A2 2.09104 0.00001 0.00000 0.00011 0.00011 2.09114 A3 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A4 2.05906 0.00001 0.00000 0.00003 0.00003 2.05909 A5 2.09120 -0.00001 0.00000 -0.00003 -0.00003 2.09117 A6 2.11851 0.00001 0.00000 -0.00002 -0.00002 2.11849 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A17 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.11527 -0.00001 0.00000 -0.00008 -0.00008 2.11519 A20 1.59425 0.00003 0.00000 0.00032 0.00032 1.59458 A21 2.16682 0.00001 0.00000 0.00005 0.00005 2.16687 A22 1.97804 -0.00001 0.00000 -0.00026 -0.00026 1.97778 A23 1.95087 0.00000 0.00000 0.00005 0.00005 1.95092 A24 2.16696 -0.00001 0.00000 -0.00003 -0.00003 2.16692 A25 2.11519 0.00001 0.00000 0.00002 0.00002 2.11521 A26 1.95090 0.00000 0.00000 0.00001 0.00001 1.95091 A27 1.24558 0.00002 0.00000 0.00059 0.00059 1.24617 A28 1.18654 -0.00001 0.00000 0.00013 0.00013 1.18668 A29 1.86923 0.00001 0.00000 0.00013 0.00013 1.86936 A30 1.98267 0.00000 0.00000 -0.00016 -0.00016 1.98251 A31 1.47371 0.00001 0.00000 -0.00014 -0.00014 1.47357 A32 2.43111 0.00000 0.00000 0.00015 0.00015 2.43126 A33 0.91227 0.00000 0.00000 0.00022 0.00022 0.91249 A34 2.24418 0.00000 0.00000 -0.00001 -0.00001 2.24418 A35 1.47354 0.00000 0.00000 0.00003 0.00003 1.47357 A36 2.43154 0.00000 0.00000 -0.00016 -0.00016 2.43138 D1 -0.00036 0.00000 0.00000 0.00030 0.00030 -0.00006 D2 -2.96286 0.00001 0.00000 0.00042 0.00042 -2.96245 D3 2.96208 0.00000 0.00000 0.00031 0.00031 2.96239 D4 -0.00042 0.00001 0.00000 0.00043 0.00043 0.00000 D5 -0.02501 0.00000 0.00000 -0.00026 -0.00026 -0.02526 D6 3.13371 0.00000 0.00000 -0.00018 -0.00018 3.13353 D7 -2.98447 -0.00001 0.00000 -0.00029 -0.00029 -2.98476 D8 0.17425 0.00000 0.00000 -0.00021 -0.00021 0.17404 D9 -2.86169 0.00000 0.00000 0.00013 0.00013 -2.86156 D10 -0.79323 0.00000 0.00000 0.00000 0.00000 -0.79323 D11 0.64300 0.00001 0.00000 0.00007 0.00007 0.64306 D12 0.09450 0.00000 0.00000 0.00014 0.00014 0.09465 D13 2.16296 0.00001 0.00000 0.00002 0.00002 2.16298 D14 -2.68400 0.00001 0.00000 0.00008 0.00008 -2.68391 D15 0.02549 0.00000 0.00000 -0.00017 -0.00017 0.02532 D16 -3.13323 0.00000 0.00000 -0.00016 -0.00016 -3.13339 D17 2.98505 -0.00001 0.00000 -0.00029 -0.00029 2.98476 D18 -0.17368 -0.00001 0.00000 -0.00028 -0.00028 -0.17396 D19 -0.64262 -0.00001 0.00000 -0.00012 -0.00012 -0.64275 D20 2.86175 0.00000 0.00000 -0.00012 -0.00012 2.86163 D21 2.68430 0.00000 0.00000 -0.00001 -0.00001 2.68430 D22 -0.09451 0.00000 0.00000 -0.00001 -0.00001 -0.09451 D23 -0.02590 0.00000 0.00000 -0.00002 -0.00002 -0.02592 D24 3.12075 0.00000 0.00000 0.00001 0.00001 3.12076 D25 3.13356 0.00000 0.00000 -0.00003 -0.00003 3.13353 D26 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D27 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D28 -3.13686 0.00000 0.00000 0.00007 0.00007 -3.13679 D29 3.13659 0.00000 0.00000 0.00005 0.00005 3.13664 D30 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00010 D31 0.02591 0.00000 0.00000 0.00007 0.00007 0.02598 D32 -3.13354 0.00000 0.00000 -0.00002 -0.00002 -3.13356 D33 -3.12074 0.00000 0.00000 0.00008 0.00008 -3.12066 D34 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D35 1.34696 -0.00001 0.00000 -0.00026 -0.00026 1.34670 D36 2.68179 -0.00001 0.00000 -0.00043 -0.00043 2.68136 D37 -1.02139 0.00000 0.00000 -0.00047 -0.00047 -1.02186 D38 -2.75358 -0.00001 0.00000 -0.00027 -0.00027 -2.75385 D39 -1.41875 0.00000 0.00000 -0.00044 -0.00044 -1.41919 D40 1.16125 0.00000 0.00000 -0.00048 -0.00048 1.16077 D41 1.51426 0.00001 0.00000 0.00008 0.00008 1.51435 D42 -1.96036 0.00001 0.00000 0.00009 0.00009 -1.96027 D43 -1.69518 0.00001 0.00000 0.00042 0.00042 -1.69477 D44 2.65105 0.00001 0.00000 0.00024 0.00024 2.65129 D45 0.06893 0.00000 0.00000 0.00029 0.00029 0.06923 D46 -2.10936 0.00000 0.00000 0.00037 0.00037 -2.10899 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002380 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-3.926409D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633014 -0.594004 -0.779786 2 6 0 0.695996 0.839017 -0.508471 3 6 0 1.861182 1.349665 0.202395 4 6 0 2.874001 0.531616 0.577602 5 6 0 2.811559 -0.889755 0.308422 6 6 0 1.739232 -1.425544 -0.323112 7 6 0 -0.531401 -1.149154 -1.253763 8 6 0 -0.409426 1.625329 -0.728452 9 1 0 1.890476 2.420221 0.404666 10 1 0 3.755454 0.912777 1.092229 11 1 0 3.649254 -1.505588 0.634152 12 1 0 1.674551 -2.494424 -0.526028 13 1 0 -0.696531 -2.220028 -1.221625 14 1 0 -1.103577 1.484729 -1.551578 15 16 0 -1.815047 0.045320 0.337482 16 8 0 -3.120371 0.206822 -0.212716 17 8 0 -1.447129 -0.226167 1.686005 18 1 0 -0.483723 2.620520 -0.305205 19 1 0 -1.197673 -0.659700 -1.957816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500185 1.457310 0.000000 4 C 2.851587 2.453112 1.354911 0.000000 5 C 2.453105 2.851592 2.435048 1.447982 0.000000 6 C 1.457302 2.500188 2.827156 2.435048 1.354913 7 C 1.374303 2.452507 3.753525 4.216118 3.699066 8 C 2.452500 1.374276 2.469439 3.699037 4.216100 9 H 3.474147 2.181928 1.089891 2.136366 3.437092 10 H 3.940109 3.453689 2.137976 1.089534 2.180462 11 H 3.453681 3.940114 3.396481 2.180462 1.089534 12 H 2.181922 3.474148 3.916944 3.437091 2.136366 13 H 2.146360 3.435910 4.616539 4.853602 4.051835 14 H 2.816477 2.177952 3.447385 4.611177 4.942273 15 S 2.765868 2.766031 3.903105 4.720308 4.720243 16 O 3.879535 3.879664 5.127794 6.054963 6.054904 17 O 3.246910 3.247049 3.953387 4.524926 4.524877 18 H 3.435913 2.146347 2.715016 4.051812 4.853602 19 H 2.177954 2.816511 4.249783 4.942277 4.611150 6 7 8 9 10 6 C 0.000000 7 C 2.469469 0.000000 8 C 3.753512 2.826409 0.000000 9 H 3.916943 4.621290 2.684280 0.000000 10 H 3.396481 5.303995 4.600960 2.494649 0.000000 11 H 2.137977 4.600994 5.303981 4.307893 2.463656 12 H 1.089891 2.684319 4.621287 5.006651 4.307892 13 H 2.715045 1.084007 3.887469 5.556018 5.915112 14 H 4.249750 2.711719 1.085887 3.696808 5.561207 15 S 3.902912 2.367821 2.368209 4.401769 5.687935 16 O 5.127626 3.102453 3.102800 5.512611 7.034075 17 O 3.953221 3.214452 3.214727 4.448012 5.358790 18 H 4.616544 3.887477 1.084003 2.486133 4.779103 19 H 3.447345 1.085898 2.711831 4.960232 6.025689 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779140 2.486197 0.000000 14 H 6.025680 4.960181 3.741628 0.000000 15 S 5.687875 4.401504 2.968787 2.479241 0.000000 16 O 7.034014 5.512365 3.575262 2.737345 1.425718 17 O 5.358772 4.447804 3.604607 3.677926 1.423932 18 H 5.915121 5.556038 4.931127 1.796576 2.969364 19 H 5.561163 3.696741 1.796592 2.184595 2.479233 16 17 18 19 16 O 0.000000 17 O 2.567559 0.000000 18 H 3.575808 3.605093 0.000000 19 H 2.737334 3.677990 3.741749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656069 -0.729790 -0.645309 2 6 0 0.656193 0.730049 -0.645157 3 6 0 1.801855 1.413543 -0.058604 4 6 0 2.852973 0.723810 0.446573 5 6 0 2.852878 -0.724172 0.446352 6 6 0 1.801636 -1.413612 -0.058972 7 6 0 -0.485250 -1.412935 -0.990866 8 6 0 -0.484975 1.413473 -0.990556 9 1 0 1.784206 2.503292 -0.058638 10 1 0 3.719735 1.231525 0.868514 11 1 0 3.719613 -1.232131 0.868053 12 1 0 1.783855 -2.503359 -0.059358 13 1 0 -0.601732 -2.465303 -0.758431 14 1 0 -1.177511 1.092667 -1.762973 15 16 0 -1.810877 -0.000076 0.370427 16 8 0 -3.125763 0.000057 -0.180705 17 8 0 -1.422188 -0.000252 1.740282 18 1 0 -0.601250 2.465824 -0.757961 19 1 0 -1.177546 -1.091928 -1.763430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053279 0.7010737 0.6545917 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 337.7090695493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 0.000055 0.000035 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174419406E-02 A.U. after 11 cycles NFock= 10 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 -0.000012464 -0.000006809 -0.000003412 2 6 -0.000011187 0.000001229 0.000007420 3 6 0.000003134 -0.000000693 0.000002779 4 6 -0.000001248 0.000003031 0.000000014 5 6 -0.000000774 -0.000002349 -0.000002274 6 6 0.000002428 -0.000000363 0.000000254 7 6 0.000012204 0.000000750 -0.000005160 8 6 -0.000000195 0.000000565 -0.000008622 9 1 0.000000091 0.000000141 -0.000000191 10 1 0.000000755 0.000000242 -0.000001103 11 1 -0.000000293 -0.000000237 0.000000853 12 1 -0.000001148 -0.000000459 0.000001932 13 1 -0.000000030 0.000000231 -0.000000195 14 1 0.000002789 0.000002509 -0.000002296 15 16 0.000004784 0.000007435 0.000008995 16 8 -0.000000173 -0.000000901 -0.000001184 17 8 0.000002201 -0.000002148 -0.000001454 18 1 -0.000002059 -0.000001884 0.000002343 19 1 0.000001186 -0.000000289 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012464 RMS 0.000003993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014782 RMS 0.000002981 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05933 0.00495 0.00652 0.00699 0.00834 Eigenvalues --- 0.01024 0.01128 0.01540 0.01716 0.01929 Eigenvalues --- 0.02110 0.02184 0.02246 0.02316 0.02737 Eigenvalues --- 0.02829 0.03015 0.03035 0.03169 0.03809 Eigenvalues --- 0.04008 0.07147 0.07919 0.09238 0.10405 Eigenvalues --- 0.10683 0.10928 0.11069 0.11105 0.13660 Eigenvalues --- 0.14687 0.14780 0.16159 0.23334 0.24859 Eigenvalues --- 0.25957 0.26193 0.27136 0.27433 0.27623 Eigenvalues --- 0.27960 0.30742 0.38011 0.38676 0.41886 Eigenvalues --- 0.50341 0.53226 0.62924 0.65377 0.66813 Eigenvalues --- 0.71808 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D11 D21 1 0.46086 0.35456 0.31084 -0.30817 0.28606 R18 D14 D41 D10 A28 1 0.26674 -0.24292 -0.22541 -0.13383 -0.11147 RFO step: Lambda0=1.297179725D-11 Lambda=-1.34782313D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013910 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59706 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R4 2.75392 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59700 0.00000 0.00000 0.00002 0.00002 2.59702 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47453 0.00000 0.00000 0.00031 0.00031 4.47484 R15 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R16 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68509 0.00000 0.00000 0.00009 0.00009 4.68517 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 R21 4.68507 0.00000 0.00000 0.00022 0.00022 4.68529 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A5 2.09117 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11519 0.00000 0.00000 0.00001 0.00001 2.11520 A20 1.59458 -0.00001 0.00000 -0.00019 -0.00019 1.59439 A21 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A22 1.97778 0.00000 0.00000 0.00009 0.00009 1.97788 A23 1.95092 0.00000 0.00000 0.00001 0.00001 1.95093 A24 2.16692 0.00000 0.00000 0.00000 0.00000 2.16692 A25 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11520 A26 1.95091 0.00000 0.00000 -0.00001 -0.00001 1.95090 A27 1.24617 -0.00001 0.00000 -0.00028 -0.00028 1.24589 A28 1.18668 0.00000 0.00000 -0.00003 -0.00003 1.18665 A29 1.86936 0.00000 0.00000 0.00002 0.00002 1.86938 A30 1.98251 0.00000 0.00000 -0.00010 -0.00010 1.98241 A31 1.47357 0.00000 0.00000 0.00005 0.00005 1.47362 A32 2.43126 0.00000 0.00000 0.00003 0.00003 2.43129 A33 0.91249 0.00000 0.00000 -0.00003 -0.00003 0.91246 A34 2.24418 0.00000 0.00000 0.00002 0.00002 2.24419 A35 1.47357 0.00000 0.00000 0.00006 0.00006 1.47363 A36 2.43138 0.00000 0.00000 -0.00013 -0.00013 2.43125 D1 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 D2 -2.96245 0.00000 0.00000 0.00005 0.00005 -2.96240 D3 2.96239 0.00000 0.00000 0.00008 0.00008 2.96247 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D5 -0.02526 0.00000 0.00000 -0.00011 -0.00011 -0.02538 D6 3.13353 0.00000 0.00000 -0.00016 -0.00016 3.13337 D7 -2.98476 0.00000 0.00000 -0.00009 -0.00009 -2.98485 D8 0.17404 0.00000 0.00000 -0.00014 -0.00014 0.17390 D9 -2.86156 0.00000 0.00000 0.00001 0.00001 -2.86155 D10 -0.79323 0.00000 0.00000 0.00000 0.00000 -0.79322 D11 0.64306 0.00000 0.00000 -0.00016 -0.00016 0.64290 D12 0.09465 0.00000 0.00000 -0.00001 -0.00001 0.09463 D13 2.16298 0.00000 0.00000 -0.00002 -0.00002 2.16296 D14 -2.68391 0.00000 0.00000 -0.00019 -0.00019 -2.68410 D15 0.02532 0.00000 0.00000 -0.00001 -0.00001 0.02531 D16 -3.13339 0.00000 0.00000 -0.00006 -0.00006 -3.13345 D17 2.98476 0.00000 0.00000 0.00004 0.00004 2.98480 D18 -0.17396 0.00000 0.00000 0.00000 0.00000 -0.17396 D19 -0.64275 0.00000 0.00000 -0.00016 -0.00016 -0.64290 D20 2.86163 0.00000 0.00000 -0.00010 -0.00010 2.86153 D21 2.68430 0.00000 0.00000 -0.00021 -0.00021 2.68408 D22 -0.09451 0.00000 0.00000 -0.00015 -0.00015 -0.09467 D23 -0.02592 0.00000 0.00000 -0.00008 -0.00008 -0.02600 D24 3.12076 0.00000 0.00000 -0.00009 -0.00009 3.12067 D25 3.13353 0.00000 0.00000 -0.00003 -0.00003 3.13350 D26 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00301 D27 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D28 -3.13679 0.00000 0.00000 0.00012 0.00012 -3.13668 D29 3.13664 0.00000 0.00000 0.00008 0.00008 3.13672 D30 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D31 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D32 -3.13356 0.00000 0.00000 0.00007 0.00007 -3.13348 D33 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D34 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D35 1.34670 0.00001 0.00000 0.00010 0.00010 1.34680 D36 2.68136 0.00000 0.00000 0.00014 0.00014 2.68150 D37 -1.02186 0.00000 0.00000 0.00007 0.00007 -1.02180 D38 -2.75385 0.00000 0.00000 0.00005 0.00005 -2.75380 D39 -1.41919 0.00000 0.00000 0.00009 0.00009 -1.41910 D40 1.16077 0.00000 0.00000 0.00001 0.00001 1.16079 D41 1.51435 0.00000 0.00000 0.00015 0.00015 1.51450 D42 -1.96027 0.00000 0.00000 0.00009 0.00009 -1.96018 D43 -1.69477 0.00000 0.00000 -0.00011 -0.00011 -1.69488 D44 2.65129 0.00000 0.00000 -0.00012 -0.00012 2.65117 D45 0.06923 0.00000 0.00000 -0.00030 -0.00030 0.06892 D46 -2.10899 0.00000 0.00000 -0.00008 -0.00008 -2.10906 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-6.732631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,18) 1.084 -DE/DX = 0.0 ! ! R18 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,19) 2.4792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9779 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8137 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.815 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1428 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1915 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3624 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1524 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3185 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7793 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1556 -DE/DX = 0.0 ! ! A25 A(2,8,18) 121.1927 -DE/DX = 0.0 ! ! A26 A(14,8,18) 111.7789 -DE/DX = 0.0 ! ! A27 A(8,14,15) 71.4002 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.9915 -DE/DX = 0.0 ! ! A29 A(7,15,16) 107.1062 -DE/DX = 0.0 ! ! A30 A(7,15,17) 113.5897 -DE/DX = 0.0 ! ! A31 A(14,15,16) 84.4293 -DE/DX = 0.0 ! ! A32 A(14,15,17) 139.301 -DE/DX = 0.0 ! ! A33 A(14,15,19) 52.2816 -DE/DX = 0.0 ! ! A34 A(16,15,17) 128.5819 -DE/DX = 0.0 ! ! A35 A(16,15,19) 84.4292 -DE/DX = 0.0 ! ! A36 A(17,15,19) 139.3076 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0033 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7357 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7325 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4475 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5381 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.014 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9716 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.9554 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4485 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 36.8449 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4228 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9297 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -153.7769 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4508 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5301 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.014 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9669 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8266 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) 163.9593 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 153.7988 -DE/DX = 0.0 ! ! D22 D(3,2,8,18) -5.4153 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.485 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8064 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5381 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1705 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0035 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7251 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.716 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0056 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4885 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5395 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8008 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1712 -DE/DX = 0.0 ! ! D35 D(1,7,15,14) 77.1601 -DE/DX = 0.0 ! ! D36 D(1,7,15,16) 153.6306 -DE/DX = 0.0 ! ! D37 D(1,7,15,17) -58.5485 -DE/DX = 0.0 ! ! D38 D(13,7,15,14) -157.7839 -DE/DX = 0.0 ! ! D39 D(13,7,15,16) -81.3134 -DE/DX = 0.0 ! ! D40 D(13,7,15,17) 66.5075 -DE/DX = 0.0 ! ! D41 D(2,8,14,15) 86.7657 -DE/DX = 0.0 ! ! D42 D(18,8,14,15) -112.3155 -DE/DX = 0.0 ! ! D43 D(8,14,15,7) -97.1029 -DE/DX = 0.0 ! ! D44 D(8,14,15,16) 151.9079 -DE/DX = 0.0 ! ! D45 D(8,14,15,17) 3.9664 -DE/DX = 0.0 ! ! D46 D(8,14,15,19) -120.836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633014 -0.594004 -0.779786 2 6 0 0.695996 0.839017 -0.508471 3 6 0 1.861182 1.349665 0.202395 4 6 0 2.874001 0.531616 0.577602 5 6 0 2.811559 -0.889755 0.308422 6 6 0 1.739232 -1.425544 -0.323112 7 6 0 -0.531401 -1.149154 -1.253763 8 6 0 -0.409426 1.625329 -0.728452 9 1 0 1.890476 2.420221 0.404666 10 1 0 3.755454 0.912777 1.092229 11 1 0 3.649254 -1.505588 0.634152 12 1 0 1.674551 -2.494424 -0.526028 13 1 0 -0.696531 -2.220028 -1.221625 14 1 0 -1.103577 1.484729 -1.551578 15 16 0 -1.815047 0.045320 0.337482 16 8 0 -3.120371 0.206822 -0.212716 17 8 0 -1.447129 -0.226167 1.686005 18 1 0 -0.483723 2.620520 -0.305205 19 1 0 -1.197673 -0.659700 -1.957816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500185 1.457310 0.000000 4 C 2.851587 2.453112 1.354911 0.000000 5 C 2.453105 2.851592 2.435048 1.447982 0.000000 6 C 1.457302 2.500188 2.827156 2.435048 1.354913 7 C 1.374303 2.452507 3.753525 4.216118 3.699066 8 C 2.452500 1.374276 2.469439 3.699037 4.216100 9 H 3.474147 2.181928 1.089891 2.136366 3.437092 10 H 3.940109 3.453689 2.137976 1.089534 2.180462 11 H 3.453681 3.940114 3.396481 2.180462 1.089534 12 H 2.181922 3.474148 3.916944 3.437091 2.136366 13 H 2.146360 3.435910 4.616539 4.853602 4.051835 14 H 2.816477 2.177952 3.447385 4.611177 4.942273 15 S 2.765868 2.766031 3.903105 4.720308 4.720243 16 O 3.879535 3.879664 5.127794 6.054963 6.054904 17 O 3.246910 3.247049 3.953387 4.524926 4.524877 18 H 3.435913 2.146347 2.715016 4.051812 4.853602 19 H 2.177954 2.816511 4.249783 4.942277 4.611150 6 7 8 9 10 6 C 0.000000 7 C 2.469469 0.000000 8 C 3.753512 2.826409 0.000000 9 H 3.916943 4.621290 2.684280 0.000000 10 H 3.396481 5.303995 4.600960 2.494649 0.000000 11 H 2.137977 4.600994 5.303981 4.307893 2.463656 12 H 1.089891 2.684319 4.621287 5.006651 4.307892 13 H 2.715045 1.084007 3.887469 5.556018 5.915112 14 H 4.249750 2.711719 1.085887 3.696808 5.561207 15 S 3.902912 2.367821 2.368209 4.401769 5.687935 16 O 5.127626 3.102453 3.102800 5.512611 7.034075 17 O 3.953221 3.214452 3.214727 4.448012 5.358790 18 H 4.616544 3.887477 1.084003 2.486133 4.779103 19 H 3.447345 1.085898 2.711831 4.960232 6.025689 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779140 2.486197 0.000000 14 H 6.025680 4.960181 3.741628 0.000000 15 S 5.687875 4.401504 2.968787 2.479241 0.000000 16 O 7.034014 5.512365 3.575262 2.737345 1.425718 17 O 5.358772 4.447804 3.604607 3.677926 1.423932 18 H 5.915121 5.556038 4.931127 1.796576 2.969364 19 H 5.561163 3.696741 1.796592 2.184595 2.479233 16 17 18 19 16 O 0.000000 17 O 2.567559 0.000000 18 H 3.575808 3.605093 0.000000 19 H 2.737334 3.677990 3.741749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656069 -0.729790 -0.645309 2 6 0 0.656193 0.730049 -0.645157 3 6 0 1.801855 1.413543 -0.058604 4 6 0 2.852973 0.723810 0.446573 5 6 0 2.852878 -0.724172 0.446352 6 6 0 1.801636 -1.413612 -0.058972 7 6 0 -0.485250 -1.412935 -0.990866 8 6 0 -0.484975 1.413473 -0.990556 9 1 0 1.784206 2.503292 -0.058638 10 1 0 3.719735 1.231525 0.868514 11 1 0 3.719613 -1.232131 0.868053 12 1 0 1.783855 -2.503359 -0.059358 13 1 0 -0.601732 -2.465303 -0.758431 14 1 0 -1.177511 1.092667 -1.762973 15 16 0 -1.810877 -0.000076 0.370427 16 8 0 -3.125763 0.000057 -0.180705 17 8 0 -1.422188 -0.000252 1.740282 18 1 0 -0.601250 2.465824 -0.757961 19 1 0 -1.177546 -1.091928 -1.763430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053279 0.7010737 0.6545917 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -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 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 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 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06065 0.41303 -0.05952 -0.25027 0.30072 2 1PX -0.02543 0.02947 -0.00345 0.18556 0.00026 3 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 4 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 5 2 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 6 1PX -0.02542 0.02945 -0.00345 0.18556 -0.00028 7 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 9 3 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 10 1PX -0.00965 -0.01728 -0.00022 0.15219 0.03734 11 1PY -0.00712 -0.11650 0.01662 -0.06357 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 -0.17280 14 1PX -0.00569 -0.09897 0.01415 -0.03797 0.07632 15 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 16 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 17 5 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 18 1PX -0.00569 -0.09897 0.01414 -0.03796 -0.07634 19 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 20 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 21 6 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 22 1PX -0.00965 -0.01726 -0.00023 0.15220 -0.03733 23 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 24 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 25 7 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30271 26 1PX -0.00851 0.08853 0.00023 -0.05478 0.09978 27 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 28 1PZ 0.01849 0.02934 0.00668 -0.00869 0.03426 29 8 C 1S 0.06747 0.19936 -0.05038 -0.31640 -0.30271 30 1PX -0.00850 0.08852 0.00023 -0.05477 -0.09979 31 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 32 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 37 13 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 38 14 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX -0.15145 0.12070 0.30230 -0.09627 0.00002 41 1PY -0.00002 -0.00001 -0.00006 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 0.07305 -0.01519 -0.00933 0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 -0.00001 0.00000 0.00001 0.00000 -0.00447 48 16 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 49 1PX 0.22782 -0.04859 -0.17944 0.00867 0.00000 50 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 51 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 52 17 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 53 1PX -0.09690 0.01912 -0.02871 -0.02636 0.00001 54 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 55 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 56 18 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 57 19 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19808 0.20641 -0.21136 -0.02935 2 1PX -0.15860 -0.21370 -0.04181 -0.13352 0.03369 3 1PY -0.08665 -0.07069 0.31043 0.12611 0.04744 4 1PZ -0.05865 -0.08260 -0.03361 -0.06267 0.05934 5 2 C 1S -0.13123 -0.19803 0.20639 0.21131 -0.02972 6 1PX 0.15856 -0.21371 -0.04186 0.13362 0.03343 7 1PY -0.08668 0.07077 -0.31043 0.12597 -0.04767 8 1PZ 0.05864 -0.08260 -0.03368 0.06282 0.05919 9 3 C 1S 0.28199 -0.18683 -0.29078 0.12661 0.03950 10 1PX 0.16704 0.14966 -0.01808 -0.26164 0.01110 11 1PY -0.01301 0.01752 -0.19786 0.01175 -0.01230 12 1PZ 0.07695 0.07985 -0.01356 -0.13104 0.01567 13 4 C 1S 0.28040 0.29486 0.10220 -0.24447 -0.03362 14 1PX -0.06405 0.15313 0.10912 -0.06763 -0.05670 15 1PY 0.18573 -0.11620 -0.20263 -0.15081 0.03139 16 1PZ -0.03181 0.07637 0.05053 -0.03390 -0.02278 17 5 C 1S -0.28034 0.29491 0.10219 0.24440 -0.03406 18 1PX 0.06409 0.15314 0.10915 0.06750 -0.05684 19 1PY 0.18573 0.11612 0.20261 -0.15088 -0.03110 20 1PZ 0.03187 0.07640 0.05058 0.03380 -0.02286 21 6 C 1S -0.28201 -0.18680 -0.29078 -0.12655 0.03975 22 1PX -0.16702 0.14970 -0.01807 0.26166 0.01063 23 1PY -0.01296 -0.01756 0.19787 0.01171 0.01228 24 1PZ -0.07692 0.07986 -0.01351 0.13106 0.01544 25 7 C 1S 0.35981 0.28076 -0.16837 0.24330 -0.08858 26 1PX 0.03076 -0.10642 0.06146 -0.20062 -0.06978 27 1PY -0.00316 -0.01002 0.17412 -0.06874 0.05507 28 1PZ 0.00222 -0.04933 0.01184 -0.08757 0.04792 29 8 C 1S -0.35978 0.28081 -0.16837 -0.24350 -0.08808 30 1PX -0.03079 -0.10640 0.06141 0.20050 -0.07012 31 1PY -0.00314 0.01005 -0.17413 -0.06889 -0.05492 32 1PZ -0.00223 -0.04933 0.01179 0.08765 0.04769 33 9 H 1S 0.11675 -0.07305 -0.24978 0.06685 0.00916 34 10 H 1S 0.13798 0.18814 0.05355 -0.19405 -0.03981 35 11 H 1S -0.13795 0.18817 0.05354 0.19396 -0.04017 36 12 H 1S -0.11676 -0.07304 -0.24978 -0.06684 0.00929 37 13 H 1S 0.16443 0.13488 -0.18089 0.15843 -0.06287 38 14 H 1S -0.14827 0.19274 -0.08303 -0.20667 -0.02066 39 15 S 1S 0.00003 0.09480 -0.00701 0.00047 0.50447 40 1PX 0.00003 0.08010 0.00407 0.00008 0.06771 41 1PY -0.06997 -0.00001 0.00002 -0.09163 0.00008 42 1PZ -0.00004 -0.07203 0.00410 -0.00008 -0.05750 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 -0.00001 -0.01224 0.00061 -0.00001 -0.00939 45 1D-1 0.00591 0.00000 0.00000 0.00686 0.00000 46 1D+2 0.00000 -0.01093 0.00657 -0.00001 -0.00919 47 1D-2 -0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 O 1S -0.00004 -0.12087 0.02816 -0.00047 -0.49636 49 1PX 0.00000 0.02793 -0.00615 0.00024 0.26850 50 1PY -0.02048 0.00000 0.00001 -0.04506 0.00002 51 1PZ -0.00001 -0.02671 0.00337 0.00007 0.09326 52 17 O 1S -0.00003 -0.06140 -0.00520 -0.00045 -0.49783 53 1PX 0.00001 0.01719 0.00462 -0.00005 -0.05770 54 1PY -0.01825 0.00000 0.00001 -0.03525 0.00007 55 1PZ -0.00001 -0.02297 -0.00205 -0.00026 -0.28198 56 18 H 1S -0.16441 0.13490 -0.18089 -0.15856 -0.06255 57 19 H 1S 0.14830 0.19271 -0.08305 0.20660 -0.02108 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S 0.09119 -0.03617 0.20624 -0.06026 -0.03543 2 1PX -0.15952 -0.11666 -0.15309 -0.21488 -0.01727 3 1PY -0.08586 0.24199 -0.08107 -0.06331 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29 8 C 1S 1.13337 30 1PX 1.05873 31 1PY 1.13171 32 1PZ 1.08884 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.82430 39 15 S 1S 1.80177 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80750 43 1D 0 0.10738 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51521 50 1PY 1.64441 51 1PZ 1.63907 52 17 O 1S 1.87481 53 1PX 1.66815 54 1PY 1.63617 55 1PZ 1.46478 56 18 H 1S 0.83411 57 19 H 1S 0.82429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948813 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172177 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172166 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412640 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412647 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824299 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659582 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672882 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824290 Mulliken charges: 1 1 C 0.051187 2 C 0.051235 3 C -0.172177 4 C -0.125511 5 C -0.125517 6 C -0.172166 7 C -0.412640 8 C -0.412647 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.165884 14 H 0.175701 15 S 1.340418 16 O -0.672882 17 O -0.643907 18 H 0.165885 19 H 0.175710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051187 2 C 0.051235 3 C -0.016690 4 C 0.024716 5 C 0.024710 6 C -0.016681 7 C -0.071046 8 C -0.071060 15 S 1.340418 16 O -0.672882 17 O -0.643907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2229 Y= -0.0001 Z= -1.9526 Tot= 3.7682 N-N= 3.377090695493D+02 E-N=-6.035170607034D+02 KE=-3.434119043528D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091791 -0.871256 4 O -1.031672 -1.024891 5 O -0.997329 -1.002861 6 O -0.910144 -0.910248 7 O -0.858974 -0.859475 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607864 11 O -0.640870 -0.624413 12 O -0.619890 -0.575836 13 O -0.601198 -0.606864 14 O -0.554953 -0.472068 15 O -0.552545 -0.403022 16 O -0.541596 -0.426804 17 O -0.537174 -0.519979 18 O -0.532718 -0.426751 19 O -0.521923 -0.533826 20 O -0.512256 -0.481299 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443620 -0.438847 24 O -0.435142 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381821 27 O -0.398901 -0.404879 28 O -0.329464 -0.303303 29 O -0.329418 -0.340966 30 V -0.054841 -0.293509 31 V -0.015587 -0.176834 32 V 0.016249 -0.263520 33 V 0.027783 -0.230584 34 V 0.046743 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037336 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159655 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235349 45 V 0.197516 -0.222738 46 V 0.201912 -0.240601 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230407 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220597 -0.224943 53 V 0.289531 -0.077375 54 V 0.292938 -0.123732 55 V 0.301224 -0.085606 56 V 0.302110 -0.106762 57 V 0.337419 -0.036232 Total kinetic energy from orbitals=-3.434119043528D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C8H8O2S1|SPK15|24-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||CT_exoTS||0,1|C,0.6330140551,-0.594004459 9,-0.7797863011|C,0.6959956588,0.8390173498,-0.5084711463|C,1.86118222 07,1.3496646892,0.2023950828|C,2.8740005877,0.5316160115,0.5776022781| C,2.8115592778,-0.8897548548,0.3084220419|C,1.7392322091,-1.4255437566 ,-0.3231117792|C,-0.5314008807,-1.1491544892,-1.2537630225|C,-0.409425 9666,1.6253286147,-0.7284520749|H,1.8904758825,2.4202213506,0.40466600 18|H,3.7554535091,0.9127773794,1.0922293462|H,3.6492544878,-1.50558755 8,0.6341522672|H,1.6745507644,-2.4944237156,-0.5260283336|H,-0.6965306 017,-2.2200280177,-1.2216250434|H,-1.1035768489,1.4847285153,-1.551578 4188|S,-1.8150469336,0.0453197118,0.3374823683|O,-3.1203706592,0.20682 19042,-0.2127157082|O,-1.4471290534,-0.2261671115,1.6860049488|H,-0.48 37233505,2.6205196396,-0.3052049387|H,-1.1976733582,-0.6597002029,-1.9 578155683||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.612e -009|RMSF=3.993e-006|Dipole=1.2780823,0.0851539,-0.746427|PG=C01 [X(C8 H8O2S1)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:22:29 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk" -------- CT_exoTS -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6330140551,-0.5940044599,-0.7797863011 C,0,0.6959956588,0.8390173498,-0.5084711463 C,0,1.8611822207,1.3496646892,0.2023950828 C,0,2.8740005877,0.5316160115,0.5776022781 C,0,2.8115592778,-0.8897548548,0.3084220419 C,0,1.7392322091,-1.4255437566,-0.3231117792 C,0,-0.5314008807,-1.1491544892,-1.2537630225 C,0,-0.4094259666,1.6253286147,-0.7284520749 H,0,1.8904758825,2.4202213506,0.4046660018 H,0,3.7554535091,0.9127773794,1.0922293462 H,0,3.6492544878,-1.505587558,0.6341522672 H,0,1.6745507644,-2.4944237156,-0.5260283336 H,0,-0.6965306017,-2.2200280177,-1.2216250434 H,0,-1.1035768489,1.4847285153,-1.5515784188 S,0,-1.8150469336,0.0453197118,0.3374823683 O,0,-3.1203706592,0.2068219042,-0.2127157082 O,0,-1.4471290534,-0.2261671115,1.6860049488 H,0,-0.4837233505,2.6205196396,-0.3052049387 H,0,-1.1976733582,-0.6597002029,-1.9578155683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3678 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,19) 2.4792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9779 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8137 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3818 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9772 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.815 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3806 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7818 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1428 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1915 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3624 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.1524 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3185 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7793 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1556 calculate D2E/DX2 analytically ! ! A25 A(2,8,18) 121.1927 calculate D2E/DX2 analytically ! ! A26 A(14,8,18) 111.7789 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 71.4002 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 67.9915 calculate D2E/DX2 analytically ! ! A29 A(7,15,16) 107.1062 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 113.5897 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 84.4293 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 139.301 calculate D2E/DX2 analytically ! ! A33 A(14,15,19) 52.2816 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 128.5819 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 84.4292 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 139.3076 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0033 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7357 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7325 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4475 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5381 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.014 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9716 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -163.9554 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4485 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 36.8449 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 5.4228 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9297 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -153.7769 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4508 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5301 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.014 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9669 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8266 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,18) 163.9593 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 153.7988 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,18) -5.4153 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.485 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 178.8064 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.5381 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.1705 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0035 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.7251 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.716 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.0056 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4885 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.5395 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -178.8008 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1712 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,14) 77.1601 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,16) 153.6306 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,17) -58.5485 calculate D2E/DX2 analytically ! ! D38 D(13,7,15,14) -157.7839 calculate D2E/DX2 analytically ! ! D39 D(13,7,15,16) -81.3134 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,17) 66.5075 calculate D2E/DX2 analytically ! ! D41 D(2,8,14,15) 86.7657 calculate D2E/DX2 analytically ! ! D42 D(18,8,14,15) -112.3155 calculate D2E/DX2 analytically ! ! D43 D(8,14,15,7) -97.1029 calculate D2E/DX2 analytically ! ! D44 D(8,14,15,16) 151.9079 calculate D2E/DX2 analytically ! ! D45 D(8,14,15,17) 3.9664 calculate D2E/DX2 analytically ! ! D46 D(8,14,15,19) -120.836 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633014 -0.594004 -0.779786 2 6 0 0.695996 0.839017 -0.508471 3 6 0 1.861182 1.349665 0.202395 4 6 0 2.874001 0.531616 0.577602 5 6 0 2.811559 -0.889755 0.308422 6 6 0 1.739232 -1.425544 -0.323112 7 6 0 -0.531401 -1.149154 -1.253763 8 6 0 -0.409426 1.625329 -0.728452 9 1 0 1.890476 2.420221 0.404666 10 1 0 3.755454 0.912777 1.092229 11 1 0 3.649254 -1.505588 0.634152 12 1 0 1.674551 -2.494424 -0.526028 13 1 0 -0.696531 -2.220028 -1.221625 14 1 0 -1.103577 1.484729 -1.551578 15 16 0 -1.815047 0.045320 0.337482 16 8 0 -3.120371 0.206822 -0.212716 17 8 0 -1.447129 -0.226167 1.686005 18 1 0 -0.483723 2.620520 -0.305205 19 1 0 -1.197673 -0.659700 -1.957816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500185 1.457310 0.000000 4 C 2.851587 2.453112 1.354911 0.000000 5 C 2.453105 2.851592 2.435048 1.447982 0.000000 6 C 1.457302 2.500188 2.827156 2.435048 1.354913 7 C 1.374303 2.452507 3.753525 4.216118 3.699066 8 C 2.452500 1.374276 2.469439 3.699037 4.216100 9 H 3.474147 2.181928 1.089891 2.136366 3.437092 10 H 3.940109 3.453689 2.137976 1.089534 2.180462 11 H 3.453681 3.940114 3.396481 2.180462 1.089534 12 H 2.181922 3.474148 3.916944 3.437091 2.136366 13 H 2.146360 3.435910 4.616539 4.853602 4.051835 14 H 2.816477 2.177952 3.447385 4.611177 4.942273 15 S 2.765868 2.766031 3.903105 4.720308 4.720243 16 O 3.879535 3.879664 5.127794 6.054963 6.054904 17 O 3.246910 3.247049 3.953387 4.524926 4.524877 18 H 3.435913 2.146347 2.715016 4.051812 4.853602 19 H 2.177954 2.816511 4.249783 4.942277 4.611150 6 7 8 9 10 6 C 0.000000 7 C 2.469469 0.000000 8 C 3.753512 2.826409 0.000000 9 H 3.916943 4.621290 2.684280 0.000000 10 H 3.396481 5.303995 4.600960 2.494649 0.000000 11 H 2.137977 4.600994 5.303981 4.307893 2.463656 12 H 1.089891 2.684319 4.621287 5.006651 4.307892 13 H 2.715045 1.084007 3.887469 5.556018 5.915112 14 H 4.249750 2.711719 1.085887 3.696808 5.561207 15 S 3.902912 2.367821 2.368209 4.401769 5.687935 16 O 5.127626 3.102453 3.102800 5.512611 7.034075 17 O 3.953221 3.214452 3.214727 4.448012 5.358790 18 H 4.616544 3.887477 1.084003 2.486133 4.779103 19 H 3.447345 1.085898 2.711831 4.960232 6.025689 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779140 2.486197 0.000000 14 H 6.025680 4.960181 3.741628 0.000000 15 S 5.687875 4.401504 2.968787 2.479241 0.000000 16 O 7.034014 5.512365 3.575262 2.737345 1.425718 17 O 5.358772 4.447804 3.604607 3.677926 1.423932 18 H 5.915121 5.556038 4.931127 1.796576 2.969364 19 H 5.561163 3.696741 1.796592 2.184595 2.479233 16 17 18 19 16 O 0.000000 17 O 2.567559 0.000000 18 H 3.575808 3.605093 0.000000 19 H 2.737334 3.677990 3.741749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656069 -0.729790 -0.645309 2 6 0 0.656193 0.730049 -0.645157 3 6 0 1.801855 1.413543 -0.058604 4 6 0 2.852973 0.723810 0.446573 5 6 0 2.852878 -0.724172 0.446352 6 6 0 1.801636 -1.413612 -0.058972 7 6 0 -0.485250 -1.412935 -0.990866 8 6 0 -0.484975 1.413473 -0.990556 9 1 0 1.784206 2.503292 -0.058638 10 1 0 3.719735 1.231525 0.868514 11 1 0 3.719613 -1.232131 0.868053 12 1 0 1.783855 -2.503359 -0.059358 13 1 0 -0.601732 -2.465303 -0.758431 14 1 0 -1.177511 1.092667 -1.762973 15 16 0 -1.810877 -0.000076 0.370427 16 8 0 -3.125763 0.000057 -0.180705 17 8 0 -1.422188 -0.000252 1.740282 18 1 0 -0.601250 2.465824 -0.757961 19 1 0 -1.177546 -1.091928 -1.763430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053279 0.7010737 0.6545917 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239791218827 -1.379103371039 -1.219457100896 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 1.240024733564 1.379592639473 -1.219169356932 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.405013092869 2.671210091504 -0.110745644159 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391337619717 1.367802435695 0.843901460990 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 5.391158412911 -1.368487072018 0.843483498258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404599523568 -2.671340467825 -0.111441715981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916990122170 -2.670060958808 -1.872465674792 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916470213171 2.671077308158 -1.871880123337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371660291737 4.730536230235 -0.110808857117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.029279964968 2.327245327985 1.641252759986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.029050595851 -2.328390065877 1.640381935201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.370997652141 -4.730662408470 -0.112170429427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.137107761791 -4.658746753335 -1.433226522353 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225173994569 2.064841726253 -3.331536542752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.422062046080 -0.000144040969 0.700006074624 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.906836025147 0.000107225710 -0.341482217576 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.687546606467 -0.000476052040 3.288656903313 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.136198373283 4.659732882516 -1.432339214867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.225240181555 -2.063445304005 -3.332399867451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090695493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174419491E-02 A.U. after 2 cycles NFock= 1 Conv=0.74D-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=5.30D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.61D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.26D-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=2.52D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.51D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.15D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.76D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -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 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 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 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06065 0.41303 -0.05952 -0.25027 0.30072 2 1PX -0.02543 0.02947 -0.00345 0.18556 0.00026 3 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 4 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 5 2 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 6 1PX -0.02542 0.02945 -0.00345 0.18556 -0.00028 7 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 9 3 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 10 1PX -0.00965 -0.01728 -0.00022 0.15219 0.03734 11 1PY -0.00712 -0.11650 0.01662 -0.06357 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 -0.17280 14 1PX -0.00569 -0.09897 0.01415 -0.03797 0.07632 15 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 16 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 17 5 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 18 1PX -0.00569 -0.09897 0.01414 -0.03796 -0.07634 19 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 20 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 21 6 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 22 1PX -0.00965 -0.01726 -0.00023 0.15220 -0.03733 23 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 24 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 25 7 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30271 26 1PX -0.00851 0.08853 0.00023 -0.05478 0.09978 27 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 28 1PZ 0.01849 0.02934 0.00668 -0.00869 0.03426 29 8 C 1S 0.06747 0.19936 -0.05038 -0.31640 -0.30271 30 1PX -0.00850 0.08852 0.00023 -0.05477 -0.09979 31 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 32 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 37 13 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 38 14 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX -0.15145 0.12070 0.30230 -0.09627 0.00002 41 1PY -0.00002 -0.00001 -0.00006 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 0.07305 -0.01519 -0.00933 0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 -0.00001 0.00000 0.00001 0.00000 -0.00447 48 16 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 49 1PX 0.22782 -0.04859 -0.17944 0.00867 0.00000 50 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 51 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 52 17 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 53 1PX -0.09690 0.01912 -0.02871 -0.02636 0.00001 54 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 55 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 56 18 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 57 19 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19808 0.20641 -0.21136 -0.02935 2 1PX -0.15860 -0.21370 -0.04181 -0.13352 0.03369 3 1PY -0.08665 -0.07069 0.31043 0.12611 0.04744 4 1PZ -0.05865 -0.08260 -0.03361 -0.06267 0.05934 5 2 C 1S -0.13123 -0.19803 0.20639 0.21131 -0.02972 6 1PX 0.15856 -0.21371 -0.04186 0.13362 0.03343 7 1PY -0.08668 0.07077 -0.31043 0.12597 -0.04767 8 1PZ 0.05864 -0.08260 -0.03368 0.06282 0.05919 9 3 C 1S 0.28199 -0.18683 -0.29078 0.12661 0.03950 10 1PX 0.16704 0.14966 -0.01808 -0.26164 0.01110 11 1PY -0.01301 0.01752 -0.19786 0.01175 -0.01230 12 1PZ 0.07695 0.07985 -0.01356 -0.13104 0.01567 13 4 C 1S 0.28040 0.29486 0.10220 -0.24447 -0.03362 14 1PX -0.06405 0.15313 0.10912 -0.06763 -0.05670 15 1PY 0.18573 -0.11620 -0.20263 -0.15081 0.03139 16 1PZ -0.03181 0.07637 0.05053 -0.03390 -0.02278 17 5 C 1S -0.28034 0.29491 0.10219 0.24440 -0.03406 18 1PX 0.06409 0.15314 0.10915 0.06750 -0.05684 19 1PY 0.18573 0.11612 0.20261 -0.15088 -0.03110 20 1PZ 0.03187 0.07640 0.05058 0.03380 -0.02286 21 6 C 1S -0.28201 -0.18680 -0.29078 -0.12655 0.03975 22 1PX -0.16702 0.14970 -0.01807 0.26166 0.01063 23 1PY -0.01296 -0.01756 0.19787 0.01171 0.01228 24 1PZ -0.07692 0.07986 -0.01351 0.13106 0.01544 25 7 C 1S 0.35981 0.28076 -0.16837 0.24330 -0.08858 26 1PX 0.03076 -0.10642 0.06146 -0.20062 -0.06978 27 1PY -0.00316 -0.01002 0.17412 -0.06874 0.05507 28 1PZ 0.00222 -0.04933 0.01184 -0.08757 0.04792 29 8 C 1S -0.35978 0.28081 -0.16837 -0.24350 -0.08808 30 1PX -0.03079 -0.10640 0.06141 0.20050 -0.07012 31 1PY -0.00314 0.01005 -0.17413 -0.06889 -0.05492 32 1PZ -0.00223 -0.04933 0.01179 0.08765 0.04769 33 9 H 1S 0.11675 -0.07305 -0.24978 0.06685 0.00916 34 10 H 1S 0.13798 0.18814 0.05355 -0.19405 -0.03981 35 11 H 1S -0.13795 0.18817 0.05354 0.19396 -0.04017 36 12 H 1S -0.11676 -0.07304 -0.24978 -0.06684 0.00929 37 13 H 1S 0.16443 0.13488 -0.18089 0.15843 -0.06287 38 14 H 1S -0.14827 0.19274 -0.08303 -0.20667 -0.02066 39 15 S 1S 0.00003 0.09480 -0.00701 0.00047 0.50447 40 1PX 0.00003 0.08010 0.00407 0.00008 0.06771 41 1PY -0.06997 -0.00001 0.00002 -0.09163 0.00008 42 1PZ -0.00004 -0.07203 0.00410 -0.00008 -0.05750 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 -0.00001 -0.01224 0.00061 -0.00001 -0.00939 45 1D-1 0.00591 0.00000 0.00000 0.00686 0.00000 46 1D+2 0.00000 -0.01093 0.00657 -0.00001 -0.00919 47 1D-2 -0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 O 1S -0.00004 -0.12087 0.02816 -0.00047 -0.49636 49 1PX 0.00000 0.02793 -0.00615 0.00024 0.26850 50 1PY -0.02048 0.00000 0.00001 -0.04506 0.00002 51 1PZ -0.00001 -0.02671 0.00337 0.00007 0.09326 52 17 O 1S -0.00003 -0.06140 -0.00520 -0.00045 -0.49783 53 1PX 0.00001 0.01719 0.00462 -0.00005 -0.05770 54 1PY -0.01825 0.00000 0.00001 -0.03525 0.00007 55 1PZ -0.00001 -0.02297 -0.00205 -0.00026 -0.28198 56 18 H 1S -0.16441 0.13490 -0.18089 -0.15856 -0.06255 57 19 H 1S 0.14830 0.19271 -0.08305 0.20660 -0.02108 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S 0.09119 -0.03617 0.20624 -0.06026 -0.03543 2 1PX -0.15952 -0.11666 -0.15309 -0.21488 -0.01727 3 1PY -0.08586 0.24199 -0.08107 -0.06331 -0.00571 4 1PZ -0.04434 -0.09971 -0.06032 0.19815 -0.05966 5 2 C 1S 0.09119 -0.03620 -0.20624 -0.06036 0.03517 6 1PX -0.15950 -0.11666 0.15308 -0.21490 0.01639 7 1PY 0.08589 -0.24196 -0.08106 0.06333 -0.00532 8 1PZ -0.04432 -0.09974 0.06034 0.19788 0.06035 9 3 C 1S 0.01672 0.07899 0.18145 -0.00936 0.01523 10 1PX -0.04762 0.24749 -0.02733 0.03378 -0.01259 11 1PY 0.28503 0.10193 0.21384 -0.04445 -0.11450 12 1PZ -0.00991 0.10541 -0.01296 0.17771 0.01143 13 4 C 1S 0.03379 -0.02861 -0.19131 0.01651 0.00969 14 1PX 0.29622 -0.09766 -0.13512 -0.17968 -0.05647 15 1PY 0.14645 0.28809 -0.08708 -0.01952 -0.00565 16 1PZ 0.15058 -0.05449 -0.06544 0.03371 -0.02082 17 5 C 1S 0.03379 -0.02857 0.19132 0.01654 -0.00961 18 1PX 0.29621 -0.09767 0.13514 -0.17988 0.05571 19 1PY -0.14654 -0.28808 -0.08706 0.01955 -0.00547 20 1PZ 0.15052 -0.05456 0.06541 0.03367 0.02089 21 6 C 1S 0.01672 0.07895 -0.18145 -0.00931 -0.01527 22 1PX -0.04766 0.24750 0.02731 0.03374 0.01271 23 1PY -0.28503 -0.10198 0.21384 0.04477 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0.00000 0.00000 0.82430 39 15 S 1S 0.00000 0.00000 0.00000 1.80177 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81613 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75528 42 1PZ 0.00000 0.80750 43 1D 0 0.00000 0.00000 0.10738 44 1D+1 0.00000 0.00000 0.00000 0.20228 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06768 47 1D-2 0.00000 0.04649 48 16 O 1S 0.00000 0.00000 1.87419 49 1PX 0.00000 0.00000 0.00000 1.51521 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64441 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63907 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66815 54 1PY 0.00000 0.00000 0.00000 1.63617 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46478 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83411 57 19 H 1S 0.00000 0.82429 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95306 4 1PZ 0.96334 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96331 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07193 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99097 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03476 19 1PY 0.99099 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07192 24 1PZ 1.00485 25 7 C 1S 1.13338 26 1PX 1.05871 27 1PY 1.13174 28 1PZ 1.08881 29 8 C 1S 1.13337 30 1PX 1.05873 31 1PY 1.13171 32 1PZ 1.08884 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.82430 39 15 S 1S 1.80177 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80750 43 1D 0 0.10738 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51521 50 1PY 1.64441 51 1PZ 1.63907 52 17 O 1S 1.87481 53 1PX 1.66815 54 1PY 1.63617 55 1PZ 1.46478 56 18 H 1S 0.83411 57 19 H 1S 0.82429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948813 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172177 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172166 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412640 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412647 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824299 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659582 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672882 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824290 Mulliken charges: 1 1 C 0.051187 2 C 0.051235 3 C -0.172177 4 C -0.125511 5 C -0.125517 6 C -0.172166 7 C -0.412640 8 C -0.412647 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.165884 14 H 0.175701 15 S 1.340418 16 O -0.672882 17 O -0.643907 18 H 0.165885 19 H 0.175710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051187 2 C 0.051235 3 C -0.016690 4 C 0.024716 5 C 0.024710 6 C -0.016681 7 C -0.071046 8 C -0.071060 15 S 1.340418 16 O -0.672882 17 O -0.643907 APT charges: 1 1 C -0.082088 2 C -0.081865 3 C -0.166478 4 C -0.161538 5 C -0.161600 6 C -0.166442 7 C -0.264657 8 C -0.264722 9 H 0.179011 10 H 0.190460 11 H 0.190468 12 H 0.179001 13 H 0.220278 14 H 0.123248 15 S 1.671609 16 O -0.955858 17 O -0.792439 18 H 0.220279 19 H 0.123269 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082088 2 C -0.081865 3 C 0.012533 4 C 0.028923 5 C 0.028868 6 C 0.012559 7 C 0.078891 8 C 0.078805 15 S 1.671609 16 O -0.955858 17 O -0.792439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2229 Y= -0.0001 Z= -1.9526 Tot= 3.7682 N-N= 3.377090695493D+02 E-N=-6.035170607244D+02 KE=-3.434119043557D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091791 -0.871256 4 O -1.031672 -1.024891 5 O -0.997329 -1.002861 6 O -0.910144 -0.910248 7 O -0.858974 -0.859475 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607864 11 O -0.640870 -0.624413 12 O -0.619890 -0.575836 13 O -0.601198 -0.606864 14 O -0.554953 -0.472068 15 O -0.552545 -0.403022 16 O -0.541596 -0.426804 17 O -0.537174 -0.519979 18 O -0.532718 -0.426751 19 O -0.521923 -0.533826 20 O -0.512256 -0.481299 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443620 -0.438847 24 O -0.435142 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381821 27 O -0.398901 -0.404879 28 O -0.329464 -0.303304 29 O -0.329418 -0.340965 30 V -0.054841 -0.293509 31 V -0.015587 -0.176834 32 V 0.016249 -0.263520 33 V 0.027783 -0.230584 34 V 0.046743 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037336 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159655 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235349 45 V 0.197516 -0.222738 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230407 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220597 -0.224943 53 V 0.289531 -0.077375 54 V 0.292938 -0.123732 55 V 0.301224 -0.085606 56 V 0.302110 -0.106762 57 V 0.337419 -0.036232 Total kinetic energy from orbitals=-3.434119043557D+01 Exact polarizability: 160.786 0.007 107.373 19.755 -0.004 61.762 Approx polarizability: 131.068 -0.004 83.335 27.277 -0.001 56.608 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 --- -486.6530 -1.6630 -1.3268 -0.0181 0.1548 0.8943 Low frequencies --- 2.0519 73.6280 77.7208 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2237298 77.6710775 29.4603449 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 -- -486.6530 73.6280 77.7208 Red. masses -- 5.9707 7.6310 6.2034 Frc consts -- 0.8331 0.0244 0.0221 IR Inten -- 10.2015 3.4699 1.5979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 19 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 4 5 6 A A A Frequencies -- 97.9743 149.9261 165.3680 Red. masses -- 6.5302 10.1527 4.0963 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4801 4.9922 16.5010 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 7 8 9 A A A Frequencies -- 227.6241 241.4337 287.6630 Red. masses -- 5.2894 13.2157 3.8460 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2495 83.8305 24.9283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 10 11 12 A A A Frequencies -- 366.2158 410.2148 442.5215 Red. masses -- 3.6334 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4986 0.5067 0.9940 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 13 14 15 A A A Frequencies -- 449.2669 486.3359 558.3629 Red. masses -- 2.9829 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0987 0.3614 1.1517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 16 17 18 A A A Frequencies -- 708.2448 729.4567 741.3478 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3482 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 0.22 -0.13 -0.45 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 19 20 21 A A A Frequencies -- 813.0209 820.6263 859.5386 Red. masses -- 1.2593 5.6162 2.7382 Frc consts -- 0.4905 2.2283 1.1919 IR Inten -- 73.9848 2.3841 6.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 19 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 22 23 24 A A A Frequencies -- 894.3094 944.5291 955.8804 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6589 7.1874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 13 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 14 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 19 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 25 26 27 A A A Frequencies -- 956.6677 976.2079 985.6473 Red. masses -- 1.6688 2.9046 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3243 194.9322 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 14 1 0.03 0.21 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 19 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 28 29 30 A A A Frequencies -- 1025.1480 1049.1441 1103.5187 Red. masses -- 1.7310 1.1965 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3908 2.1933 3.3070 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.25 -0.14 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0159 1193.3608 1223.1929 Red. masses -- 1.3488 1.0583 17.7459 Frc consts -- 1.0786 0.8880 15.6436 IR Inten -- 11.2434 1.5604 220.8477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8137 1304.7047 1314.1187 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4130 56.0253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 0.06 0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 -0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 -0.05 0.03 -0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 13 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 19 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7703 1381.9461 1449.3328 Red. masses -- 2.0054 1.9510 6.6480 Frc consts -- 2.1686 2.1952 8.2277 IR Inten -- 0.1100 1.9053 28.9094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 40 41 42 A A A Frequencies -- 1532.3984 1640.6009 1652.0033 Red. masses -- 7.0142 9.5786 9.8629 Frc consts -- 9.7044 15.1900 15.8590 IR Inten -- 73.3515 3.5671 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 19 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.2782 2698.7156 2702.1175 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7116 IR Inten -- 0.4873 17.2258 90.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 0.01 -0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 14 1 0.01 0.00 -0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 19 1 -0.01 0.00 0.02 -0.39 0.15 -0.43 -0.38 0.14 -0.41 46 47 48 A A A Frequencies -- 2744.0359 2748.4196 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4787 53.1423 58.8407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0076 2761.6551 2770.5810 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2126 249.4149 21.0940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 0.07 0.56 -0.12 0.03 0.22 -0.05 0.06 0.52 -0.12 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 19 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.973112574.253232757.04855 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00003 Z -0.02125 -0.00003 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00533 0.70107 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55394 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.82 140.96 215.71 237.93 (Kelvin) 327.50 347.37 413.88 526.90 590.21 636.69 646.39 699.73 803.36 1019.01 1049.52 1066.63 1169.75 1180.70 1236.68 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.96 1509.48 1587.72 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.26 2204.78 2360.46 2376.86 2488.04 3882.84 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 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 38.333 100.778 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 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 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 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188636D-43 -43.724377 -100.679098 Total V=0 0.613777D+17 16.788011 38.655824 Vib (Bot) 0.243557D-57 -57.613400 -132.659755 Vib (Bot) 1 0.279974D+01 0.447117 1.029525 Vib (Bot) 2 0.265071D+01 0.423362 0.974828 Vib (Bot) 3 0.209552D+01 0.321292 0.739803 Vib (Bot) 4 0.135249D+01 0.131134 0.301946 Vib (Bot) 5 0.122047D+01 0.086527 0.199236 Vib (Bot) 6 0.866175D+00 -0.062395 -0.143669 Vib (Bot) 7 0.811620D+00 -0.090647 -0.208723 Vib (Bot) 8 0.665627D+00 -0.176769 -0.407026 Vib (Bot) 9 0.498416D+00 -0.302408 -0.696321 Vib (Bot) 10 0.431222D+00 -0.365299 -0.841131 Vib (Bot) 11 0.389865D+00 -0.409086 -0.941954 Vib (Bot) 12 0.381932D+00 -0.418014 -0.962513 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278797D+00 -0.554711 -1.277270 Vib (V=0) 0.792479D+03 2.898988 6.675166 Vib (V=0) 1 0.334403D+01 0.524270 1.207177 Vib (V=0) 2 0.319746D+01 0.504805 1.162356 Vib (V=0) 3 0.265435D+01 0.423958 0.976199 Vib (V=0) 4 0.194195D+01 0.288239 0.663694 Vib (V=0) 5 0.181892D+01 0.259813 0.598243 Vib (V=0) 6 0.150013D+01 0.176129 0.405551 Vib (V=0) 7 0.145327D+01 0.162347 0.373817 Vib (V=0) 8 0.133250D+01 0.124668 0.287058 Vib (V=0) 9 0.120599D+01 0.081343 0.187299 Vib (V=0) 10 0.116027D+01 0.064558 0.148650 Vib (V=0) 11 0.113403D+01 0.054625 0.125778 Vib (V=0) 12 0.112918D+01 0.052765 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904709D+06 5.956509 13.715369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012466 -0.000006808 -0.000003413 2 6 -0.000011188 0.000001230 0.000007419 3 6 0.000003135 -0.000000693 0.000002780 4 6 -0.000001248 0.000003033 0.000000013 5 6 -0.000000774 -0.000002350 -0.000002276 6 6 0.000002429 -0.000000364 0.000000256 7 6 0.000012206 0.000000749 -0.000005160 8 6 -0.000000194 0.000000565 -0.000008622 9 1 0.000000091 0.000000141 -0.000000191 10 1 0.000000755 0.000000241 -0.000001104 11 1 -0.000000293 -0.000000237 0.000000852 12 1 -0.000001149 -0.000000459 0.000001933 13 1 -0.000000030 0.000000230 -0.000000195 14 1 0.000002788 0.000002508 -0.000002295 15 16 0.000004778 0.000007437 0.000008989 16 8 -0.000000171 -0.000000903 -0.000001181 17 8 0.000002204 -0.000002147 -0.000001450 18 1 -0.000002059 -0.000001883 0.000002342 19 1 0.000001186 -0.000000289 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012466 RMS 0.000003993 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014783 RMS 0.000002981 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 --- -0.06034 0.00675 0.00741 0.00815 0.00861 Eigenvalues --- 0.01019 0.01089 0.01639 0.01804 0.01923 Eigenvalues --- 0.02086 0.02223 0.02311 0.02368 0.02589 Eigenvalues --- 0.02790 0.02952 0.03024 0.03044 0.04037 Eigenvalues --- 0.05066 0.07006 0.08165 0.09093 0.10354 Eigenvalues --- 0.10933 0.11052 0.11088 0.11330 0.14041 Eigenvalues --- 0.14794 0.14975 0.16043 0.23156 0.24861 Eigenvalues --- 0.26028 0.26204 0.27013 0.27338 0.27616 Eigenvalues --- 0.27990 0.31299 0.36509 0.39521 0.42925 Eigenvalues --- 0.49753 0.52358 0.58291 0.62965 0.63744 Eigenvalues --- 0.70781 Eigenvectors required to have negative eigenvalues: R14 R18 D19 A27 D11 1 0.48193 0.33386 0.33155 0.30833 -0.27732 D21 D14 D41 R5 R1 1 0.27288 -0.21777 -0.20676 -0.12615 0.11917 Angle between quadratic step and forces= 63.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014052 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59706 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 0.00000 0.00000 0.00002 0.00002 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47453 0.00000 0.00000 0.00030 0.00030 4.47484 R15 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R16 2.05203 -0.00001 0.00000 0.00001 0.00001 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68509 0.00000 0.00000 0.00018 0.00018 4.68526 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R21 4.68507 0.00000 0.00000 0.00019 0.00019 4.68526 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A20 1.59458 -0.00001 0.00000 -0.00017 -0.00017 1.59440 A21 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A22 1.97778 0.00000 0.00000 0.00010 0.00010 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A27 1.24617 -0.00001 0.00000 -0.00029 -0.00029 1.24588 A28 1.18668 0.00000 0.00000 -0.00006 -0.00006 1.18662 A29 1.86936 0.00000 0.00000 0.00005 0.00005 1.86940 A30 1.98251 0.00000 0.00000 -0.00010 -0.00010 1.98242 A31 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A32 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A33 0.91249 0.00000 0.00000 -0.00006 -0.00006 0.91243 A34 2.24418 0.00000 0.00000 0.00001 0.00001 2.24419 A35 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A36 2.43138 0.00000 0.00000 -0.00012 -0.00012 2.43125 D1 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D2 -2.96245 0.00000 0.00000 0.00000 0.00000 -2.96244 D3 2.96239 0.00000 0.00000 0.00005 0.00005 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02526 0.00000 0.00000 -0.00008 -0.00008 -0.02534 D6 3.13353 0.00000 0.00000 -0.00013 -0.00013 3.13341 D7 -2.98476 0.00000 0.00000 -0.00007 -0.00007 -2.98483 D8 0.17404 0.00000 0.00000 -0.00012 -0.00012 0.17392 D9 -2.86156 0.00000 0.00000 -0.00001 -0.00001 -2.86157 D10 -0.79323 0.00000 0.00000 0.00000 0.00000 -0.79322 D11 0.64306 0.00000 0.00000 -0.00016 -0.00016 0.64290 D12 0.09465 0.00000 0.00000 -0.00002 -0.00002 0.09463 D13 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D14 -2.68391 0.00000 0.00000 -0.00017 -0.00017 -2.68408 D15 0.02532 0.00000 0.00000 0.00002 0.00002 0.02534 D16 -3.13339 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D17 2.98476 0.00000 0.00000 0.00007 0.00007 2.98483 D18 -0.17396 0.00000 0.00000 0.00004 0.00004 -0.17392 D19 -0.64275 0.00000 0.00000 -0.00016 -0.00016 -0.64290 D20 2.86163 0.00000 0.00000 -0.00006 -0.00006 2.86157 D21 2.68430 0.00000 0.00000 -0.00021 -0.00021 2.68408 D22 -0.09451 0.00000 0.00000 -0.00011 -0.00011 -0.09463 D23 -0.02592 0.00000 0.00000 -0.00008 -0.00008 -0.02600 D24 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D25 3.13353 0.00000 0.00000 -0.00005 -0.00005 3.13348 D26 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D27 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D28 -3.13679 0.00000 0.00000 0.00010 0.00010 -3.13670 D29 3.13664 0.00000 0.00000 0.00006 0.00006 3.13670 D30 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D31 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D32 -3.13356 0.00000 0.00000 0.00007 0.00007 -3.13348 D33 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D34 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D35 1.34670 0.00001 0.00000 0.00010 0.00010 1.34680 D36 2.68136 0.00000 0.00000 0.00015 0.00015 2.68151 D37 -1.02186 0.00000 0.00000 0.00011 0.00011 -1.02176 D38 -2.75385 0.00000 0.00000 0.00006 0.00006 -2.75379 D39 -1.41919 0.00000 0.00000 0.00012 0.00012 -1.41907 D40 1.16077 0.00000 0.00000 0.00007 0.00007 1.16084 D41 1.51435 0.00000 0.00000 0.00016 0.00016 1.51451 D42 -1.96027 0.00000 0.00000 0.00007 0.00007 -1.96021 D43 -1.69477 0.00000 0.00000 -0.00015 -0.00015 -1.69491 D44 2.65129 0.00000 0.00000 -0.00017 -0.00017 2.65112 D45 0.06923 0.00000 0.00000 -0.00036 -0.00036 0.06886 D46 -2.10899 0.00000 0.00000 -0.00012 -0.00012 -2.10911 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-6.439756D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,18) 1.084 -DE/DX = 0.0 ! ! R18 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,19) 2.4792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9779 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8137 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.815 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1428 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1915 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3624 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1524 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3185 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7793 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1556 -DE/DX = 0.0 ! ! A25 A(2,8,18) 121.1927 -DE/DX = 0.0 ! ! A26 A(14,8,18) 111.7789 -DE/DX = 0.0 ! ! A27 A(8,14,15) 71.4002 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.9915 -DE/DX = 0.0 ! ! A29 A(7,15,16) 107.1062 -DE/DX = 0.0 ! ! A30 A(7,15,17) 113.5897 -DE/DX = 0.0 ! ! A31 A(14,15,16) 84.4293 -DE/DX = 0.0 ! ! A32 A(14,15,17) 139.301 -DE/DX = 0.0 ! ! A33 A(14,15,19) 52.2816 -DE/DX = 0.0 ! ! A34 A(16,15,17) 128.5819 -DE/DX = 0.0 ! ! A35 A(16,15,19) 84.4292 -DE/DX = 0.0 ! ! A36 A(17,15,19) 139.3076 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0033 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7357 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7325 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4475 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5381 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.014 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9716 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.9554 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4485 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 36.8449 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4228 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9297 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -153.7769 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4508 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5301 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.014 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9669 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8266 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) 163.9593 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 153.7988 -DE/DX = 0.0 ! ! D22 D(3,2,8,18) -5.4153 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.485 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8064 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5381 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1705 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0035 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7251 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.716 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0056 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4885 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5395 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8008 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1712 -DE/DX = 0.0 ! ! D35 D(1,7,15,14) 77.1601 -DE/DX = 0.0 ! ! D36 D(1,7,15,16) 153.6306 -DE/DX = 0.0 ! ! D37 D(1,7,15,17) -58.5485 -DE/DX = 0.0 ! ! D38 D(13,7,15,14) -157.7839 -DE/DX = 0.0 ! ! D39 D(13,7,15,16) -81.3134 -DE/DX = 0.0 ! ! D40 D(13,7,15,17) 66.5075 -DE/DX = 0.0 ! ! D41 D(2,8,14,15) 86.7657 -DE/DX = 0.0 ! ! D42 D(18,8,14,15) -112.3155 -DE/DX = 0.0 ! ! D43 D(8,14,15,7) -97.1029 -DE/DX = 0.0 ! ! D44 D(8,14,15,16) 151.9079 -DE/DX = 0.0 ! ! D45 D(8,14,15,17) 3.9664 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:23:05 2018.