Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15072. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo_TS2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.56418 -1.09419 0.28201 C 1.5124 -1.38907 -0.51815 C 0.52981 -0.37505 -0.89641 C 0.72424 0.97503 -0.38078 C 1.85686 1.21958 0.5021 C 2.74327 0.24238 0.80906 H -0.78865 -1.74843 -1.88604 H 3.30086 -1.84924 0.55612 H 1.36321 -2.39347 -0.91215 C -0.59828 -0.72674 -1.59131 C -0.22002 1.95149 -0.59164 H 1.96863 2.22959 0.89716 H 3.59924 0.42527 1.45428 H -0.91575 1.94096 -1.42508 S -2.07038 -0.28663 0.31316 O -1.82284 -1.34611 1.22837 O -1.75995 1.13176 0.37113 H -0.20075 2.89288 -0.05409 H -1.21312 -0.01732 -2.12618 Add virtual bond connecting atoms O17 and C11 Dist= 3.77D+00. Add virtual bond connecting atoms O17 and H14 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4479 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4618 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4582 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3708 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4567 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3746 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3546 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0803 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.9925 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1433 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4218 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8128 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5181 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6685 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5997 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3986 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0013 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4593 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4224 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7695 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2552 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7865 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5176 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6693 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0543 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.272 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1672 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9448 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8871 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.7335 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.4208 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6843 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.4393 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 99.4702 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.9043 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.6034 calculate D2E/DX2 analytically ! ! A26 A(17,11,18) 97.5492 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.6445 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 123.1883 calculate D2E/DX2 analytically ! ! A29 A(14,17,15) 114.7862 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8316 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4094 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4558 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3032 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1959 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4551 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9193 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2683 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1175 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.2206 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6516 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.0103 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6236 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0451 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.619 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.8026 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.6449 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -162.7027 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.6904 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 24.2518 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3131 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.432 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7558 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.9894 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.3385 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 62.0398 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 167.1537 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.4115 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -110.2103 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.0963 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4087 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9543 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3677 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2692 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) -40.1918 calculate D2E/DX2 analytically ! ! D36 D(18,11,17,15) -164.4273 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 100.9973 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,14) 134.2783 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564176 -1.094188 0.282013 2 6 0 1.512399 -1.389067 -0.518145 3 6 0 0.529806 -0.375052 -0.896406 4 6 0 0.724239 0.975028 -0.380783 5 6 0 1.856860 1.219582 0.502100 6 6 0 2.743270 0.242384 0.809061 7 1 0 -0.788646 -1.748427 -1.886035 8 1 0 3.300858 -1.849240 0.556123 9 1 0 1.363210 -2.393471 -0.912151 10 6 0 -0.598279 -0.726741 -1.591309 11 6 0 -0.220024 1.951485 -0.591642 12 1 0 1.968632 2.229593 0.897164 13 1 0 3.599241 0.425265 1.454277 14 1 0 -0.915754 1.940957 -1.425076 15 16 0 -2.070380 -0.286628 0.313163 16 8 0 -1.822837 -1.346106 1.228372 17 8 0 -1.759948 1.131758 0.371131 18 1 0 -0.200747 2.892877 -0.054087 19 1 0 -1.213118 -0.017316 -2.126180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354046 0.000000 3 C 2.458554 1.461779 0.000000 4 C 2.847160 2.495798 1.458214 0.000000 5 C 2.429458 2.822163 2.501949 1.456750 0.000000 6 C 1.447853 2.436832 2.861690 2.455399 1.354571 7 H 4.045970 2.700939 2.145656 3.460031 4.637992 8 H 1.089927 2.136445 3.458584 3.936146 3.392008 9 H 2.134592 1.089186 2.183764 3.469499 3.911259 10 C 3.693978 2.458723 1.370821 2.471931 3.768055 11 C 4.217958 3.763772 2.463311 1.374614 2.458740 12 H 3.432288 3.912282 3.474376 2.180733 1.090271 13 H 2.180436 3.396639 3.948120 3.454753 2.138568 14 H 4.923025 4.219895 2.780833 2.170978 3.452793 15 S 4.704491 3.839629 2.869119 3.143761 4.210413 16 O 4.494991 3.765098 3.315502 3.803241 4.544271 17 O 4.864240 4.225355 3.019950 2.600216 3.620244 18 H 4.863584 4.635220 3.452907 2.154176 2.709798 19 H 4.607277 3.449046 2.162892 2.790073 4.226410 6 7 8 9 10 6 C 0.000000 7 H 4.868398 0.000000 8 H 2.179397 4.764278 0.000000 9 H 3.437276 2.448472 2.491284 0.000000 10 C 4.226929 1.080252 4.590723 2.662083 0.000000 11 C 3.696499 3.960825 5.306551 4.635515 2.883627 12 H 2.134672 5.583316 4.304418 5.001288 4.639121 13 H 1.087399 5.927577 2.463552 4.306401 5.312428 14 H 4.611396 3.720241 6.005877 4.923823 2.691661 15 S 4.867956 2.935331 5.599195 4.210668 2.446997 16 O 4.852675 3.306198 5.192043 3.978657 3.135882 17 O 4.611046 3.785986 5.876421 4.881410 2.941881 18 H 4.054303 5.024277 5.926320 5.579221 3.952558 19 H 4.933162 1.798497 5.561176 3.709103 1.080462 11 12 13 14 15 11 C 0.000000 12 H 2.661598 0.000000 13 H 4.593682 2.494967 0.000000 14 H 1.085709 3.714269 5.565355 0.000000 15 S 3.041651 4.794376 5.826966 3.052339 0.000000 16 O 4.093356 5.222122 5.708565 4.320691 1.421752 17 O 1.992549 3.922278 5.513007 2.143321 1.453116 18 H 1.084231 2.459884 4.775372 1.815764 3.706704 19 H 2.686488 4.930795 6.014512 2.101144 2.599581 16 17 18 19 16 O 0.000000 17 O 2.622714 0.000000 18 H 4.716445 2.390284 0.000000 19 H 3.659298 2.802848 3.713178 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564176 -1.094188 -0.282013 2 6 0 -1.512399 -1.389067 0.518145 3 6 0 -0.529806 -0.375052 0.896406 4 6 0 -0.724239 0.975028 0.380783 5 6 0 -1.856860 1.219582 -0.502100 6 6 0 -2.743270 0.242384 -0.809061 7 1 0 0.788646 -1.748427 1.886035 8 1 0 -3.300858 -1.849240 -0.556123 9 1 0 -1.363210 -2.393471 0.912151 10 6 0 0.598279 -0.726741 1.591309 11 6 0 0.220024 1.951485 0.591642 12 1 0 -1.968632 2.229593 -0.897164 13 1 0 -3.599241 0.425265 -1.454277 14 1 0 0.915754 1.940957 1.425076 15 16 0 2.070380 -0.286628 -0.313163 16 8 0 1.822837 -1.346106 -1.228372 17 8 0 1.759948 1.131758 -0.371131 18 1 0 0.200747 2.892877 0.054087 19 1 0 1.213118 -0.017316 2.126180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6446568 0.8029036 0.6938324 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.845590596956 -2.067715117029 -0.532927314439 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 -2.858020156530 -2.624955820753 0.979152168598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.001188340490 -0.708745317541 1.693961865350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.368613267365 1.842536167930 0.719575607533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.508956734521 2.304676415653 -0.948831469848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.184029016623 0.458039945632 -1.528903693324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.490324661192 -3.304048135061 3.564089648511 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.237717932659 -3.494556507084 -1.050920144725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.576093949057 -4.523004329001 1.723715603312 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.130583313507 -1.373341373858 3.007138224270 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.415785340596 3.687772342559 1.118041370187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.720175058473 4.213320612942 -1.695394234810 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 -6.801579757992 0.803635073742 -2.748185229880 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.730524501513 3.667877205694 2.693003380022 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 3.912451106800 -0.541648548218 -0.591792283479 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 3.444662478194 -2.543771776406 -2.321286647831 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 3.325819848068 2.138712587182 -0.701335927950 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 0.379357225429 5.466745409023 0.102209638824 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 2.292460741433 -0.032722500531 4.017897930693 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 340.9137228856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.451809336801E-02 A.U. after 22 cycles NFock= 21 Conv=0.76D-08 -V/T= 0.9999 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=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=9.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.06D-05 Max=3.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=1.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.94D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.30D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.76D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.42D-09 Max=5.10D-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 -- -1.17137 -1.09855 -1.08594 -1.01267 -0.98608 Alpha occ. eigenvalues -- -0.89990 -0.84301 -0.77043 -0.75032 -0.71333 Alpha occ. eigenvalues -- -0.63035 -0.60829 -0.58841 -0.56877 -0.54676 Alpha occ. eigenvalues -- -0.53659 -0.52385 -0.51763 -0.50911 -0.49344 Alpha occ. eigenvalues -- -0.47822 -0.45293 -0.44512 -0.43155 -0.42784 Alpha occ. eigenvalues -- -0.39618 -0.37465 -0.34395 -0.30719 Alpha virt. eigenvalues -- -0.02881 -0.01543 0.01827 0.03435 0.04602 Alpha virt. eigenvalues -- 0.09531 0.10333 0.14499 0.14690 0.16348 Alpha virt. eigenvalues -- 0.17321 0.18570 0.19052 0.19667 0.20934 Alpha virt. eigenvalues -- 0.21105 0.21331 0.21689 0.21814 0.22650 Alpha virt. eigenvalues -- 0.22873 0.23009 0.23772 0.28027 0.29008 Alpha virt. eigenvalues -- 0.29529 0.30201 0.33166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17137 -1.09855 -1.08594 -1.01267 -0.98608 1 1 C 1S 0.01252 -0.18593 -0.26835 0.37780 -0.14586 2 1PX 0.00725 -0.05486 -0.06949 0.02076 -0.08137 3 1PY 0.00374 -0.04666 -0.06175 0.06404 0.08611 4 1PZ 0.00296 -0.02304 -0.02869 -0.00427 -0.08074 5 2 C 1S 0.02708 -0.20812 -0.27315 0.15850 -0.36372 6 1PX 0.01193 -0.00504 0.01343 -0.14957 -0.04599 7 1PY 0.01162 -0.07547 -0.08692 0.00308 -0.01806 8 1PZ 0.00077 0.01955 0.03493 -0.09945 -0.02425 9 3 C 1S 0.07649 -0.29014 -0.27971 -0.26323 -0.32289 10 1PX 0.02866 0.01129 0.05416 -0.15121 -0.03347 11 1PY 0.00637 -0.03740 -0.00980 -0.07945 0.18372 12 1PZ -0.00802 0.03015 0.04233 -0.06330 -0.06059 13 4 C 1S 0.05667 -0.30142 -0.26514 -0.28577 0.27658 14 1PX 0.02154 -0.01050 0.05029 -0.16816 -0.03029 15 1PY -0.01519 0.03890 0.05598 -0.04226 0.19481 16 1PZ 0.00310 0.00176 0.01623 -0.08671 -0.09123 17 5 C 1S 0.01827 -0.21653 -0.26704 0.13727 0.38548 18 1PX 0.00859 -0.02675 -0.00531 -0.13664 0.02553 19 1PY -0.00635 0.06198 0.08629 -0.10265 0.00954 20 1PZ 0.00543 -0.03596 -0.03215 -0.06020 0.01533 21 6 C 1S 0.01092 -0.18474 -0.26269 0.36279 0.18833 22 1PX 0.00648 -0.06346 -0.07882 0.03435 0.05637 23 1PY -0.00054 0.00426 0.01114 -0.05252 0.13044 24 1PZ 0.00383 -0.04432 -0.05772 0.04005 -0.00087 25 7 H 1S 0.02610 -0.04518 -0.03992 -0.10024 -0.14269 26 8 H 1S 0.00250 -0.05236 -0.07986 0.14461 -0.05924 27 9 H 1S 0.00961 -0.06300 -0.08387 0.04157 -0.16717 28 10 C 1S 0.07550 -0.15247 -0.10691 -0.29786 -0.31591 29 1PX 0.00253 0.05703 0.06554 0.06430 0.09921 30 1PY 0.01484 -0.04044 -0.00877 -0.06020 0.01948 31 1PZ -0.03645 0.04165 0.03541 0.04276 0.04770 32 11 C 1S 0.03821 -0.18925 -0.09138 -0.35407 0.30516 33 1PX 0.00233 0.02995 0.06451 0.05051 -0.08498 34 1PY -0.02832 0.07529 0.03548 0.08262 -0.02077 35 1PZ -0.00359 0.01347 0.00397 -0.01253 -0.04296 36 12 H 1S 0.00521 -0.06868 -0.08196 0.03123 0.17890 37 13 H 1S 0.00206 -0.05153 -0.07730 0.13724 0.07589 38 14 H 1S 0.02273 -0.08359 -0.02027 -0.15767 0.09354 39 15 S 1S 0.62406 0.00571 0.07611 0.03726 -0.01051 40 1PX -0.11933 0.03216 -0.00490 0.03289 0.01290 41 1PY 0.00721 -0.32351 0.30657 0.07765 -0.00141 42 1PZ -0.18871 -0.14021 0.06697 -0.04111 -0.03915 43 1D 0 -0.02086 0.02685 -0.02968 -0.01084 0.00025 44 1D+1 0.01173 0.01055 -0.00486 0.00348 0.00354 45 1D-1 0.06075 0.04312 -0.03065 -0.00466 0.00698 46 1D+2 -0.08029 0.00853 -0.02655 -0.01824 -0.00274 47 1D-2 -0.00438 0.02744 -0.02510 -0.00426 -0.00165 48 16 O 1S 0.49653 0.43439 -0.31545 -0.03080 0.05194 49 1PX 0.03155 0.03648 -0.01882 0.00759 0.00702 50 1PY 0.22225 0.09241 -0.04777 0.00807 0.01074 51 1PZ 0.16221 0.09428 -0.06766 -0.01233 -0.00130 52 17 O 1S 0.38538 -0.42802 0.46717 0.13337 0.02808 53 1PX 0.02530 -0.00168 0.04706 0.06725 -0.03072 54 1PY -0.22916 0.11350 -0.14750 -0.06359 0.02233 55 1PZ -0.01033 -0.04050 0.01093 -0.03958 0.00740 56 18 H 1S 0.00894 -0.06386 -0.03110 -0.12502 0.14492 57 19 H 1S 0.03672 -0.06799 -0.02705 -0.13687 -0.09921 6 7 8 9 10 O O O O O Eigenvalues -- -0.89990 -0.84301 -0.77043 -0.75032 -0.71333 1 1 C 1S 0.31407 0.26014 0.12051 0.11627 0.20966 2 1PX 0.06991 -0.16350 -0.12900 0.00707 -0.05697 3 1PY -0.14553 0.06891 0.13969 -0.11589 -0.13388 4 1PZ 0.09238 -0.13364 -0.12829 0.03812 0.00324 5 2 C 1S 0.27635 -0.20503 -0.29865 0.00410 -0.13636 6 1PX -0.16794 -0.11080 -0.02692 -0.13288 -0.20176 7 1PY -0.04729 -0.06361 0.17948 -0.08397 -0.05400 8 1PZ -0.09617 -0.06168 -0.06914 -0.07182 -0.11805 9 3 C 1S -0.14894 -0.16845 0.17890 -0.17302 -0.14788 10 1PX -0.13901 0.22268 0.00726 0.04993 0.10617 11 1PY 0.02363 -0.01953 0.31433 0.03595 0.13944 12 1PZ -0.08465 0.13874 -0.08023 -0.00554 0.04803 13 4 C 1S 0.09024 -0.21391 0.23416 0.09183 0.18090 14 1PX 0.14573 0.17396 0.08176 -0.06013 -0.12046 15 1PY 0.13739 0.12337 -0.24656 0.11467 0.04713 16 1PZ 0.04756 0.07313 0.13875 -0.06658 -0.10222 17 5 C 1S -0.30411 -0.16376 -0.27861 0.09123 0.11023 18 1PX 0.13136 -0.15482 0.05732 0.11491 0.20660 19 1PY 0.05821 -0.03916 -0.16651 0.08741 0.08278 20 1PZ 0.06954 -0.09916 0.09350 0.05551 0.11915 21 6 C 1S -0.24777 0.31651 0.09081 -0.14773 -0.20680 22 1PX -0.04837 -0.12542 -0.07381 0.04076 0.06869 23 1PY -0.20763 -0.13727 -0.22940 -0.02726 -0.10797 24 1PZ 0.02939 -0.04567 0.02083 0.03642 0.08147 25 7 H 1S -0.14334 0.16225 -0.17438 0.07456 0.15424 26 8 H 1S 0.15750 0.17304 0.06829 0.09177 0.17622 27 9 H 1S 0.11539 -0.07745 -0.25122 0.02186 -0.07410 28 10 C 1S -0.32359 0.33129 -0.16027 0.09799 0.24643 29 1PX 0.03373 0.08883 -0.04958 0.14973 0.13075 30 1PY -0.00014 0.01729 0.14793 -0.00936 -0.00059 31 1PZ 0.01510 0.05947 -0.07558 0.03513 0.13232 32 11 C 1S 0.37422 0.25896 -0.14950 -0.05149 -0.22298 33 1PX -0.00917 0.09918 -0.05606 -0.13730 -0.12010 34 1PY 0.00509 0.05506 -0.17946 -0.02675 -0.12192 35 1PZ -0.00196 0.05583 0.04554 -0.01042 -0.08892 36 12 H 1S -0.12707 -0.06264 -0.24401 0.07104 0.05805 37 13 H 1S -0.11894 0.20164 0.04617 -0.10163 -0.16813 38 14 H 1S 0.16184 0.18908 -0.07647 -0.07747 -0.18303 39 15 S 1S -0.04344 0.01700 0.06044 0.44654 -0.26123 40 1PX 0.00955 -0.02948 -0.00377 0.02190 -0.01889 41 1PY -0.00320 -0.03887 0.01769 0.00626 0.00351 42 1PZ -0.04132 0.06699 -0.00719 0.07989 -0.00158 43 1D 0 0.00065 0.00704 -0.00240 -0.00048 -0.00008 44 1D+1 0.00374 -0.00445 -0.00010 -0.00415 -0.00076 45 1D-1 0.00864 0.00438 -0.00265 -0.01357 -0.00324 46 1D+2 -0.00077 0.01020 0.00078 0.00606 -0.00646 47 1D-2 -0.00216 0.00085 -0.00224 -0.00026 0.00103 48 16 O 1S 0.06515 -0.00154 -0.06699 -0.42851 0.26205 49 1PX 0.00438 -0.00841 0.00280 0.03625 -0.03247 50 1PY 0.00274 -0.00936 0.02635 0.15101 -0.12821 51 1PZ -0.00959 0.01832 0.01190 0.15147 -0.10354 52 17 O 1S 0.05541 -0.03069 -0.10052 -0.44337 0.23934 53 1PX -0.05064 -0.05626 0.02014 0.08442 -0.00527 54 1PY 0.05096 0.04311 -0.07897 -0.27544 0.11673 55 1PZ 0.02148 0.06369 -0.01259 0.00243 -0.04056 56 18 H 1S 0.17358 0.12903 -0.17687 -0.03703 -0.14238 57 19 H 1S -0.13004 0.21449 -0.06469 0.10392 0.19006 11 12 13 14 15 O O O O O Eigenvalues -- -0.63035 -0.60829 -0.58841 -0.56877 -0.54676 1 1 C 1S -0.03342 -0.02682 0.18295 0.02238 -0.03050 2 1PX 0.26489 0.09774 -0.11509 -0.03433 -0.10072 3 1PY 0.20459 -0.25511 -0.13250 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1PY 0.77942 42 1PZ 0.00000 0.85338 43 1D 0 0.00000 0.00000 0.06845 44 1D+1 0.00000 0.00000 0.00000 0.01767 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.14172 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 0.17799 47 1D-2 0.00000 0.07617 48 16 O 1S 0.00000 0.00000 1.87368 49 1PX 0.00000 0.00000 0.00000 1.63272 50 1PY 0.00000 0.00000 0.00000 0.00000 1.48074 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 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0.82912 26 8 H 1S 0.85899 27 9 H 1S 0.84011 28 10 C 1S 1.12607 29 1PX 1.09844 30 1PY 1.16475 31 1PZ 1.14221 32 11 C 1S 1.13682 33 1PX 0.92144 34 1PY 1.02494 35 1PZ 0.99449 36 12 H 1S 0.85902 37 13 H 1S 0.84744 38 14 H 1S 0.85352 39 15 S 1S 1.88300 40 1PX 0.82767 41 1PY 0.77942 42 1PZ 0.85338 43 1D 0 0.06845 44 1D+1 0.01767 45 1D-1 0.14172 46 1D+2 0.17799 47 1D-2 0.07617 48 16 O 1S 1.87368 49 1PX 1.63272 50 1PY 1.48074 51 1PZ 1.61276 52 17 O 1S 1.88322 53 1PX 1.61003 54 1PY 1.43066 55 1PZ 1.70001 56 18 H 1S 0.85419 57 19 H 1S 0.83134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.060218 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.244232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.806468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168958 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.072100 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215831 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.829116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858993 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840105 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531465 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.077704 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859025 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847444 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853523 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.825468 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.599900 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.623917 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854188 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.831343 Mulliken charges: 1 1 C -0.060218 2 C -0.244232 3 C 0.193532 4 C -0.168958 5 C -0.072100 6 C -0.215831 7 H 0.170884 8 H 0.141007 9 H 0.159895 10 C -0.531465 11 C -0.077704 12 H 0.140975 13 H 0.152556 14 H 0.146477 15 S 1.174532 16 O -0.599900 17 O -0.623917 18 H 0.145812 19 H 0.168657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080788 2 C -0.084337 3 C 0.193532 4 C -0.168958 5 C 0.068876 6 C -0.063275 10 C -0.191925 11 C 0.214585 15 S 1.174532 16 O -0.599900 17 O -0.623917 APT charges: 1 1 C -0.060218 2 C -0.244232 3 C 0.193532 4 C -0.168958 5 C -0.072100 6 C -0.215831 7 H 0.170884 8 H 0.141007 9 H 0.159895 10 C -0.531465 11 C -0.077704 12 H 0.140975 13 H 0.152556 14 H 0.146477 15 S 1.174532 16 O -0.599900 17 O -0.623917 18 H 0.145812 19 H 0.168657 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080788 2 C -0.084337 3 C 0.193532 4 C -0.168958 5 C 0.068876 6 C -0.063275 10 C -0.191925 11 C 0.214585 15 S 1.174532 16 O -0.599900 17 O -0.623917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1523 Y= 1.4736 Z= 2.1365 Tot= 2.5998 N-N= 3.409137228856D+02 E-N=-6.104098367617D+02 KE=-3.440179694472D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171367 -0.905246 2 O -1.098550 -0.987748 3 O -1.085936 -0.992026 4 O -1.012668 -1.016068 5 O -0.986085 -1.004554 6 O -0.899900 -0.910067 7 O -0.843005 -0.861489 8 O -0.770429 -0.775221 9 O -0.750323 -0.649267 10 O -0.713333 -0.694819 11 O -0.630349 -0.622219 12 O -0.608289 -0.580284 13 O -0.588410 -0.604908 14 O -0.568765 -0.454576 15 O -0.546763 -0.403003 16 O -0.536594 -0.423846 17 O -0.523854 -0.526301 18 O -0.517625 -0.453584 19 O -0.509110 -0.521535 20 O -0.493441 -0.485101 21 O -0.478225 -0.438065 22 O -0.452930 -0.422751 23 O -0.445121 -0.356560 24 O -0.431547 -0.357869 25 O -0.427838 -0.367657 26 O -0.396183 -0.385746 27 O -0.374647 -0.369004 28 O -0.343950 -0.287658 29 O -0.307185 -0.343725 30 V -0.028814 -0.299805 31 V -0.015435 -0.153308 32 V 0.018265 -0.122005 33 V 0.034351 -0.275113 34 V 0.046024 -0.218351 35 V 0.095309 -0.185901 36 V 0.103331 -0.084588 37 V 0.144987 -0.216222 38 V 0.146899 -0.211113 39 V 0.163479 -0.227434 40 V 0.173210 -0.198707 41 V 0.185702 -0.224037 42 V 0.190515 -0.202014 43 V 0.196672 -0.214369 44 V 0.209341 -0.226944 45 V 0.211046 -0.231208 46 V 0.213310 -0.259190 47 V 0.216892 -0.240523 48 V 0.218143 -0.242351 49 V 0.226504 -0.220746 50 V 0.228735 -0.214072 51 V 0.230093 -0.233588 52 V 0.237722 -0.245441 53 V 0.280267 -0.061206 54 V 0.290082 -0.120874 55 V 0.295290 -0.097364 56 V 0.302007 -0.101977 57 V 0.331655 -0.039334 Total kinetic energy from orbitals=-3.440179694472D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.709 4.600 121.846 19.060 2.453 54.586 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 0.000008681 -0.000003306 0.000014673 2 6 -0.000022802 0.000012912 -0.000021296 3 6 -0.000026767 -0.000028353 -0.000011114 4 6 0.000012925 -0.000043296 0.000019246 5 6 0.000007767 -0.000003020 -0.000019705 6 6 0.000004843 -0.000002587 -0.000001636 7 1 -0.000002372 -0.000000262 -0.000000293 8 1 -0.000002282 0.000000999 -0.000003367 9 1 0.000004519 -0.000001719 -0.000000458 10 6 -0.003371955 0.001032730 0.004452837 11 6 0.001470352 0.000852125 -0.000884674 12 1 -0.000003849 0.000001423 0.000012635 13 1 0.000001444 0.000002845 -0.000000842 14 1 -0.000027801 0.000005159 -0.000019911 15 16 0.003408207 -0.001075231 -0.004427998 16 8 -0.000006016 0.000009381 0.000007206 17 8 -0.001465513 -0.000766691 0.000914664 18 1 0.000009254 0.000004181 -0.000025311 19 1 0.000001364 0.000002709 -0.000004654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004452837 RMS 0.001123081 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012262343 RMS 0.002767961 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07484 0.00663 0.00808 0.00884 0.01103 Eigenvalues --- 0.01642 0.01677 0.01964 0.02237 0.02305 Eigenvalues --- 0.02404 0.02588 0.02853 0.03033 0.03300 Eigenvalues --- 0.03679 0.06231 0.07347 0.07739 0.08508 Eigenvalues --- 0.09254 0.10299 0.10752 0.10943 0.11159 Eigenvalues --- 0.11229 0.13493 0.14817 0.14912 0.16458 Eigenvalues --- 0.18242 0.19278 0.24109 0.26264 0.26301 Eigenvalues --- 0.26819 0.27165 0.27470 0.27929 0.28066 Eigenvalues --- 0.28673 0.40253 0.41035 0.42438 0.45484 Eigenvalues --- 0.48472 0.55711 0.64029 0.67090 0.70467 Eigenvalues --- 0.77923 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.64227 0.29752 -0.28435 -0.23394 0.22432 R20 R18 R7 A27 R9 1 0.19908 -0.16387 0.15406 -0.13966 0.13139 RFO step: Lambda0=1.355469047D-03 Lambda=-3.23492626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05461373 RMS(Int)= 0.00263246 Iteration 2 RMS(Cart)= 0.00619863 RMS(Int)= 0.00036122 Iteration 3 RMS(Cart)= 0.00002731 RMS(Int)= 0.00036098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55878 0.00035 0.00000 -0.00070 -0.00070 2.55808 R2 2.73605 0.00060 0.00000 0.00236 0.00236 2.73840 R3 2.05966 0.00000 0.00000 0.00035 0.00035 2.06001 R4 2.76236 -0.00026 0.00000 -0.00126 -0.00126 2.76110 R5 2.05826 0.00000 0.00000 0.00086 0.00086 2.05913 R6 2.75562 -0.00264 0.00000 0.00603 0.00604 2.76166 R7 2.59048 0.00026 0.00000 0.00484 0.00484 2.59532 R8 2.75286 -0.00033 0.00000 0.00724 0.00724 2.76010 R9 2.59764 -0.00234 0.00000 -0.01525 -0.01525 2.58239 R10 2.55977 0.00028 0.00000 -0.00270 -0.00270 2.55706 R11 2.06031 0.00001 0.00000 0.00022 0.00022 2.06053 R12 2.05489 0.00000 0.00000 0.00092 0.00092 2.05580 R13 2.04138 0.00000 0.00000 0.00411 0.00411 2.04549 R14 2.04178 0.00000 0.00000 0.00613 0.00613 2.04790 R15 2.05169 -0.00024 0.00000 -0.00333 -0.00306 2.04863 R16 3.76537 -0.00189 0.00000 0.22469 0.22469 3.99006 R17 2.04890 -0.00001 0.00000 -0.00279 -0.00279 2.04611 R18 4.05029 -0.00037 0.00000 0.03377 0.03364 4.08393 R19 2.68672 0.00000 0.00000 0.00736 0.00736 2.69409 R20 2.74599 0.00049 0.00000 -0.00592 -0.00592 2.74007 A1 2.10858 0.00005 0.00000 0.00000 0.00000 2.10858 A2 2.12089 -0.00003 0.00000 0.00042 0.00042 2.12131 A3 2.05370 -0.00003 0.00000 -0.00042 -0.00042 2.05328 A4 2.12232 -0.00076 0.00000 0.00044 0.00044 2.12275 A5 2.11881 0.00038 0.00000 -0.00051 -0.00051 2.11830 A6 2.04206 0.00038 0.00000 0.00008 0.00008 2.04213 A7 2.05005 0.00055 0.00000 0.00180 0.00179 2.05184 A8 2.10177 0.00264 0.00000 -0.00017 -0.00018 2.10158 A9 2.12528 -0.00339 0.00000 -0.00245 -0.00247 2.12281 A10 2.06394 0.00105 0.00000 -0.00401 -0.00401 2.05993 A11 2.10812 -0.00639 0.00000 0.00520 0.00519 2.11331 A12 2.10343 0.00516 0.00000 -0.00066 -0.00067 2.10276 A13 2.12353 -0.00095 0.00000 0.00066 0.00066 2.12419 A14 2.04298 0.00048 0.00000 -0.00234 -0.00234 2.04065 A15 2.11660 0.00047 0.00000 0.00169 0.00169 2.11829 A16 2.09731 0.00000 0.00000 0.00123 0.00123 2.09854 A17 2.05852 0.00000 0.00000 -0.00144 -0.00144 2.05709 A18 2.12733 0.00000 0.00000 0.00020 0.00020 2.12753 A19 2.12465 0.00000 0.00000 -0.00481 -0.00536 2.11929 A20 2.15410 0.00000 0.00000 -0.00894 -0.00949 2.14461 A21 1.96671 0.00000 0.00000 -0.00184 -0.00242 1.96429 A22 2.15442 0.00148 0.00000 0.01411 0.01228 2.16670 A23 1.73608 -0.01226 0.00000 -0.03937 -0.03916 1.69692 A24 2.12763 0.00087 0.00000 0.00671 0.00596 2.13359 A25 1.98275 -0.00172 0.00000 -0.00402 -0.00535 1.97740 A26 1.70255 0.00944 0.00000 0.04260 0.04277 1.74533 A27 2.29763 -0.00002 0.00000 -0.01769 -0.01769 2.27994 A28 2.15004 -0.00926 0.00000 -0.03031 -0.03129 2.11875 A29 2.00340 -0.00666 0.00000 -0.01502 -0.01372 1.98968 D1 0.01451 0.00061 0.00000 0.00013 0.00013 0.01465 D2 -3.13129 0.00119 0.00000 0.00243 0.00243 -3.12885 D3 -3.13209 -0.00013 0.00000 -0.00036 -0.00036 -3.13245 D4 0.00529 0.00046 0.00000 0.00194 0.00194 0.00723 D5 -0.00342 -0.00048 0.00000 0.00077 0.00077 -0.00265 D6 3.13208 -0.00059 0.00000 -0.00037 -0.00037 3.13171 D7 -3.14018 0.00022 0.00000 0.00124 0.00124 -3.13894 D8 -0.00468 0.00012 0.00000 0.00009 0.00010 -0.00459 D9 0.00205 0.00037 0.00000 -0.00279 -0.00279 -0.00074 D10 -3.02327 0.00247 0.00000 0.00525 0.00525 -3.01802 D11 -3.13551 -0.00019 0.00000 -0.00499 -0.00499 -3.14051 D12 0.12235 0.00191 0.00000 0.00305 0.00305 0.12540 D13 -0.02834 -0.00145 0.00000 0.00459 0.00458 -0.02375 D14 -3.03766 -0.00030 0.00000 0.00014 0.00014 -3.03752 D15 2.99532 -0.00314 0.00000 -0.00339 -0.00340 2.99192 D16 -0.01401 -0.00199 0.00000 -0.00784 -0.00784 -0.02185 D17 -0.01126 -0.00095 0.00000 -0.02921 -0.02912 -0.04038 D18 -2.83970 -0.00095 0.00000 0.03426 0.03418 -2.80552 D19 -3.03147 0.00095 0.00000 -0.02112 -0.02105 -3.05251 D20 0.42327 0.00095 0.00000 0.04235 0.04226 0.46553 D21 0.04037 0.00160 0.00000 -0.00392 -0.00391 0.03646 D22 -3.11423 0.00104 0.00000 -0.00212 -0.00211 -3.11634 D23 3.05006 -0.00045 0.00000 0.00098 0.00097 3.05104 D24 -0.10453 -0.00101 0.00000 0.00278 0.00277 -0.10176 D25 -0.44224 -0.00120 0.00000 0.07200 0.07202 -0.37022 D26 1.08280 -0.00815 0.00000 -0.05332 -0.05326 1.02953 D27 2.91738 -0.00474 0.00000 -0.02595 -0.02601 2.89137 D28 2.83462 0.00031 0.00000 0.06769 0.06770 2.90232 D29 -1.92353 -0.00664 0.00000 -0.05763 -0.05758 -1.98111 D30 -0.08895 -0.00322 0.00000 -0.03026 -0.03033 -0.11928 D31 -0.02459 -0.00063 0.00000 0.00113 0.00113 -0.02346 D32 3.12334 -0.00052 0.00000 0.00233 0.00233 3.12567 D33 3.13056 -0.00005 0.00000 -0.00071 -0.00072 3.12984 D34 -0.00470 0.00006 0.00000 0.00048 0.00048 -0.00422 D35 -0.70148 0.00023 0.00000 0.00533 0.00429 -0.69719 D36 -2.86980 -0.00009 0.00000 -0.00338 -0.00284 -2.87264 D37 1.76274 0.00090 0.00000 0.02117 0.02168 1.78441 D38 2.34360 -0.00088 0.00000 0.00393 0.00342 2.34702 Item Value Threshold Converged? Maximum Force 0.012262 0.000450 NO RMS Force 0.002768 0.000300 NO Maximum Displacement 0.182548 0.001800 NO RMS Displacement 0.055613 0.001200 NO Predicted change in Energy=-1.028083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546954 -1.092379 0.300323 2 6 0 1.483610 -1.382461 -0.485547 3 6 0 0.517200 -0.358379 -0.875621 4 6 0 0.736904 1.000588 -0.385058 5 6 0 1.886193 1.239009 0.484190 6 6 0 2.755417 0.251485 0.800787 7 1 0 -0.824318 -1.728135 -1.841101 8 1 0 3.271785 -1.855724 0.583634 9 1 0 1.311656 -2.392229 -0.857197 10 6 0 -0.627781 -0.704090 -1.550665 11 6 0 -0.183122 1.987049 -0.603895 12 1 0 2.019233 2.254136 0.859368 13 1 0 3.620517 0.428938 1.436087 14 1 0 -0.930789 1.958596 -1.388391 15 16 0 -2.049042 -0.370967 0.237858 16 8 0 -1.778685 -1.442706 1.138279 17 8 0 -1.809527 1.053324 0.366247 18 1 0 -0.159798 2.927875 -0.068492 19 1 0 -1.213447 0.008763 -2.119218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353676 0.000000 3 C 2.457947 1.461113 0.000000 4 C 2.850708 2.499318 1.461408 0.000000 5 C 2.430182 2.823928 2.504971 1.460582 0.000000 6 C 1.449101 2.437607 2.862149 2.458003 1.353140 7 H 4.044175 2.698805 2.146637 3.464593 4.643037 8 H 1.090110 2.136514 3.458208 3.939860 3.392215 9 H 2.134343 1.089643 2.183585 3.473393 3.913476 10 C 3.695385 2.460211 1.373384 2.475264 3.773107 11 C 4.213526 3.761064 2.462787 1.366544 2.454701 12 H 3.433684 3.914145 3.477287 2.182738 1.090386 13 H 2.181033 3.397090 3.948980 3.458118 2.137804 14 H 4.924926 4.219848 2.779925 2.169253 3.458287 15 S 4.652689 3.745140 2.797426 3.167126 4.258965 16 O 4.419960 3.644586 3.240778 3.823405 4.588111 17 O 4.856678 4.183702 2.991455 2.655476 3.702261 18 H 4.860553 4.631817 3.450978 2.149122 2.709946 19 H 4.605139 3.446520 2.162513 2.791934 4.230722 6 7 8 9 10 6 C 0.000000 7 H 4.869597 0.000000 8 H 2.180394 4.761688 0.000000 9 H 3.438398 2.443660 2.491171 0.000000 10 C 4.229478 1.082427 4.592179 2.663105 0.000000 11 C 3.690573 3.967922 5.302217 4.634285 2.887270 12 H 2.134481 5.588989 4.305330 5.003595 4.643926 13 H 1.087885 5.928700 2.463325 4.306852 5.315307 14 H 4.614634 3.715948 6.008289 4.923455 2.684781 15 S 4.877209 2.768380 5.534913 4.071724 2.308629 16 O 4.852038 3.141495 5.097594 3.799174 3.016712 17 O 4.655157 3.685043 5.859142 4.807331 2.856498 18 H 4.051813 5.026148 5.923162 5.575907 3.950572 19 H 4.933277 1.801551 5.558688 3.705887 1.083705 11 12 13 14 15 11 C 0.000000 12 H 2.657600 0.000000 13 H 4.588781 2.495609 0.000000 14 H 1.084089 3.720536 5.570630 0.000000 15 S 3.122570 4.881424 5.849744 3.053202 0.000000 16 O 4.164638 5.307411 5.722161 4.321093 1.425649 17 O 2.111447 4.042836 5.569542 2.161123 1.449985 18 H 1.082753 2.462321 4.774854 1.809989 3.813850 19 H 2.696551 4.935979 6.015310 2.101394 2.529471 16 17 18 19 16 O 0.000000 17 O 2.612882 0.000000 18 H 4.814464 2.534668 0.000000 19 H 3.610754 2.761152 3.719794 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504762 -1.181252 -0.223375 2 6 0 -1.413927 -1.402766 0.546981 3 6 0 -0.481198 -0.328933 0.881271 4 6 0 -0.765792 1.003152 0.351864 5 6 0 -1.942209 1.166899 -0.498154 6 6 0 -2.777734 0.135862 -0.762440 7 1 0 0.934723 -1.611711 1.859892 8 1 0 -3.204321 -1.981608 -0.465008 9 1 0 -1.193612 -2.391977 0.947288 10 6 0 0.691031 -0.606493 1.540832 11 6 0 0.118416 2.031859 0.517340 12 1 0 -2.123941 2.162877 -0.903051 13 1 0 -3.662764 0.257744 -1.383215 14 1 0 0.883374 2.059143 1.285027 15 16 0 2.058860 -0.277661 -0.289655 16 8 0 1.812363 -1.388741 -1.148267 17 8 0 1.759670 1.130996 -0.458849 18 1 0 0.045811 2.952597 -0.047748 19 1 0 1.259749 0.147499 2.072312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577437 0.8147489 0.6904353 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 341.2681610546 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\lem215\Exercise 3\DA_productopt_endo_TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.022589 -0.006458 -0.013551 Ang= 3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535303519467E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9998 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 0.000195351 0.000279920 0.000222770 2 6 -0.000336169 0.000204085 -0.000315783 3 6 0.001884236 0.000537971 0.000416134 4 6 0.001240589 -0.001542303 0.000334997 5 6 -0.000335065 0.000144419 -0.000408323 6 6 0.000141690 -0.000386200 -0.000007777 7 1 0.000395949 -0.000319049 -0.000686364 8 1 -0.000003668 -0.000007137 -0.000000987 9 1 -0.000005212 -0.000013242 0.000021984 10 6 -0.001137449 -0.000369575 -0.000168209 11 6 -0.001494859 0.000456403 0.000445655 12 1 0.000003246 -0.000004968 0.000000790 13 1 -0.000015861 -0.000000814 0.000003989 14 1 0.000050487 0.000016693 -0.000341623 15 16 -0.001323481 -0.000804110 0.000668447 16 8 0.000093768 -0.000317775 0.000406536 17 8 -0.000035195 0.001439025 0.000350872 18 1 0.000340347 0.000509962 -0.000197111 19 1 0.000341296 0.000176695 -0.000745997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884236 RMS 0.000597027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004397231 RMS 0.000964535 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08429 0.00663 0.00807 0.00883 0.01103 Eigenvalues --- 0.01670 0.01675 0.01949 0.02267 0.02306 Eigenvalues --- 0.02566 0.02614 0.02846 0.03036 0.03265 Eigenvalues --- 0.03669 0.06220 0.07425 0.07794 0.08483 Eigenvalues --- 0.09256 0.10300 0.10753 0.10942 0.11159 Eigenvalues --- 0.11229 0.13495 0.14820 0.14938 0.16465 Eigenvalues --- 0.18450 0.19884 0.24165 0.26264 0.26300 Eigenvalues --- 0.26820 0.27155 0.27476 0.27935 0.28066 Eigenvalues --- 0.28704 0.40287 0.41091 0.42515 0.45482 Eigenvalues --- 0.48637 0.55976 0.64029 0.67091 0.70491 Eigenvalues --- 0.78387 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 R20 1 -0.67923 -0.29239 0.25815 -0.23774 0.19349 D18 R18 R7 A23 R9 1 0.18854 -0.16551 0.14833 -0.13226 0.12819 RFO step: Lambda0=6.592549430D-05 Lambda=-2.08009186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01092221 RMS(Int)= 0.00005248 Iteration 2 RMS(Cart)= 0.00007404 RMS(Int)= 0.00001870 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55808 0.00010 0.00000 0.00085 0.00085 2.55893 R2 2.73840 -0.00045 0.00000 -0.00113 -0.00113 2.73727 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76110 -0.00024 0.00000 -0.00127 -0.00127 2.75984 R5 2.05913 0.00001 0.00000 -0.00014 -0.00014 2.05899 R6 2.76166 0.00021 0.00000 -0.00278 -0.00278 2.75888 R7 2.59532 0.00125 0.00000 0.00200 0.00200 2.59732 R8 2.76010 -0.00023 0.00000 -0.00236 -0.00236 2.75774 R9 2.58239 0.00232 0.00000 0.00468 0.00468 2.58708 R10 2.55706 0.00014 0.00000 0.00111 0.00111 2.55817 R11 2.06053 0.00000 0.00000 -0.00006 -0.00006 2.06047 R12 2.05580 -0.00001 0.00000 -0.00017 -0.00017 2.05563 R13 2.04549 0.00041 0.00000 0.00052 0.00052 2.04601 R14 2.04790 0.00032 0.00000 -0.00007 -0.00007 2.04784 R15 2.04863 0.00025 0.00000 0.00125 0.00125 2.04988 R16 3.99006 0.00125 0.00000 -0.02762 -0.02764 3.96242 R17 2.04611 0.00035 0.00000 0.00106 0.00106 2.04717 R18 4.08393 0.00021 0.00000 -0.00171 -0.00169 4.08224 R19 2.69409 0.00051 0.00000 0.00036 0.00036 2.69445 R20 2.74007 0.00121 0.00000 0.00461 0.00461 2.74468 A1 2.10858 -0.00009 0.00000 0.00010 0.00010 2.10867 A2 2.12131 0.00004 0.00000 -0.00045 -0.00045 2.12086 A3 2.05328 0.00005 0.00000 0.00036 0.00036 2.05364 A4 2.12275 0.00019 0.00000 -0.00062 -0.00062 2.12213 A5 2.11830 -0.00011 0.00000 -0.00012 -0.00012 2.11818 A6 2.04213 -0.00009 0.00000 0.00074 0.00074 2.04288 A7 2.05184 -0.00005 0.00000 0.00023 0.00023 2.05207 A8 2.10158 -0.00067 0.00000 0.00120 0.00120 2.10279 A9 2.12281 0.00079 0.00000 -0.00134 -0.00134 2.12147 A10 2.05993 -0.00024 0.00000 0.00137 0.00137 2.06130 A11 2.11331 0.00184 0.00000 -0.00156 -0.00157 2.11174 A12 2.10276 -0.00153 0.00000 0.00078 0.00078 2.10354 A13 2.12419 0.00028 0.00000 -0.00070 -0.00070 2.12350 A14 2.04065 -0.00013 0.00000 0.00102 0.00102 2.04166 A15 2.11829 -0.00014 0.00000 -0.00032 -0.00032 2.11797 A16 2.09854 -0.00009 0.00000 -0.00033 -0.00033 2.09821 A17 2.05709 0.00005 0.00000 0.00059 0.00059 2.05768 A18 2.12753 0.00004 0.00000 -0.00027 -0.00027 2.12727 A19 2.11929 -0.00023 0.00000 -0.00193 -0.00197 2.11732 A20 2.14461 -0.00026 0.00000 -0.00180 -0.00184 2.14277 A21 1.96429 0.00008 0.00000 -0.00122 -0.00126 1.96303 A22 2.16670 -0.00051 0.00000 -0.00361 -0.00371 2.16300 A23 1.69692 0.00440 0.00000 0.00961 0.00964 1.70656 A24 2.13359 -0.00025 0.00000 0.00009 0.00002 2.13361 A25 1.97740 0.00060 0.00000 0.00124 0.00115 1.97855 A26 1.74533 -0.00293 0.00000 -0.00145 -0.00145 1.74388 A27 2.27994 -0.00026 0.00000 -0.00343 -0.00343 2.27651 A28 2.11875 0.00273 0.00000 -0.00127 -0.00129 2.11745 A29 1.98968 0.00182 0.00000 -0.00488 -0.00485 1.98483 D1 0.01465 -0.00022 0.00000 0.00011 0.00011 0.01475 D2 -3.12885 -0.00040 0.00000 0.00055 0.00055 -3.12830 D3 -3.13245 0.00003 0.00000 0.00021 0.00021 -3.13223 D4 0.00723 -0.00015 0.00000 0.00066 0.00066 0.00789 D5 -0.00265 0.00017 0.00000 0.00094 0.00094 -0.00171 D6 3.13171 0.00021 0.00000 0.00079 0.00079 3.13250 D7 -3.13894 -0.00007 0.00000 0.00084 0.00084 -3.13810 D8 -0.00459 -0.00004 0.00000 0.00069 0.00069 -0.00390 D9 -0.00074 -0.00012 0.00000 -0.00200 -0.00200 -0.00274 D10 -3.01802 -0.00083 0.00000 -0.00269 -0.00269 -3.02071 D11 -3.14051 0.00005 0.00000 -0.00243 -0.00243 3.14025 D12 0.12540 -0.00066 0.00000 -0.00311 -0.00311 0.12229 D13 -0.02375 0.00051 0.00000 0.00280 0.00280 -0.02096 D14 -3.03752 0.00001 0.00000 -0.00248 -0.00247 -3.04000 D15 2.99192 0.00111 0.00000 0.00368 0.00368 2.99560 D16 -0.02185 0.00062 0.00000 -0.00159 -0.00159 -0.02344 D17 -0.04038 -0.00031 0.00000 -0.00804 -0.00804 -0.04842 D18 -2.80552 0.00100 0.00000 0.00855 0.00854 -2.79697 D19 -3.05251 -0.00099 0.00000 -0.00888 -0.00887 -3.06139 D20 0.46553 0.00033 0.00000 0.00771 0.00771 0.47324 D21 0.03646 -0.00057 0.00000 -0.00189 -0.00189 0.03457 D22 -3.11634 -0.00037 0.00000 -0.00144 -0.00144 -3.11778 D23 3.05104 0.00017 0.00000 0.00317 0.00317 3.05421 D24 -0.10176 0.00038 0.00000 0.00362 0.00362 -0.09814 D25 -0.37022 0.00027 0.00000 -0.00878 -0.00876 -0.37897 D26 1.02953 0.00260 0.00000 0.01117 0.01115 1.04068 D27 2.89137 0.00199 0.00000 0.01612 0.01612 2.90749 D28 2.90232 -0.00034 0.00000 -0.01421 -0.01419 2.88813 D29 -1.98111 0.00199 0.00000 0.00573 0.00571 -1.97540 D30 -0.11928 0.00138 0.00000 0.01068 0.01068 -0.10860 D31 -0.02346 0.00024 0.00000 0.00002 0.00002 -0.02344 D32 3.12567 0.00020 0.00000 0.00017 0.00017 3.12584 D33 3.12984 0.00002 0.00000 -0.00046 -0.00046 3.12938 D34 -0.00422 -0.00002 0.00000 -0.00031 -0.00031 -0.00453 D35 -0.69719 0.00021 0.00000 -0.00151 -0.00154 -0.69872 D36 -2.87264 -0.00004 0.00000 -0.00410 -0.00409 -2.87673 D37 1.78441 -0.00016 0.00000 -0.00274 -0.00273 1.78169 D38 2.34702 0.00025 0.00000 -0.00242 -0.00244 2.34458 Item Value Threshold Converged? Maximum Force 0.004397 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.036093 0.001800 NO RMS Displacement 0.010882 0.001200 NO Predicted change in Energy=-7.114712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551774 -1.092683 0.296525 2 6 0 1.488651 -1.384217 -0.489882 3 6 0 0.519559 -0.362123 -0.875990 4 6 0 0.733842 0.994119 -0.379895 5 6 0 1.882119 1.235304 0.487831 6 6 0 2.755987 0.249848 0.800572 7 1 0 -0.813114 -1.729793 -1.856613 8 1 0 3.279133 -1.854690 0.576940 9 1 0 1.319756 -2.393577 -0.863820 10 6 0 -0.624699 -0.707245 -1.554710 11 6 0 -0.191077 1.979341 -0.599175 12 1 0 2.011758 2.249640 0.866237 13 1 0 3.621021 0.429086 1.435305 14 1 0 -0.929894 1.950459 -1.392901 15 16 0 -2.059585 -0.357468 0.249643 16 8 0 -1.790035 -1.423606 1.157229 17 8 0 -1.811446 1.068444 0.371047 18 1 0 -0.164817 2.924765 -0.070920 19 1 0 -1.205975 0.007089 -2.125832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354127 0.000000 3 C 2.457317 1.460443 0.000000 4 C 2.849064 2.497661 1.459938 0.000000 5 C 2.429930 2.823584 2.503667 1.459335 0.000000 6 C 1.448501 2.437536 2.861290 2.456931 1.353726 7 H 4.045292 2.699166 2.146662 3.463158 4.642467 8 H 1.090109 2.136652 3.457458 3.938243 3.392293 9 H 2.134618 1.089570 2.183407 3.471881 3.913053 10 C 3.696703 2.461381 1.374444 2.473957 3.772215 11 C 4.214599 3.761243 2.462536 1.369022 2.456281 12 H 3.433266 3.913773 3.476107 2.182258 1.090356 13 H 2.180800 3.397266 3.948058 3.456880 2.138100 14 H 4.923098 4.217211 2.777796 2.169974 3.457748 15 S 4.669837 3.767106 2.814082 3.166440 4.258015 16 O 4.438652 3.669374 3.254989 3.818128 4.582861 17 O 4.869674 4.200879 3.005863 2.654794 3.699176 18 H 4.863618 4.634308 3.452556 2.151848 2.712274 19 H 4.604127 3.445732 2.162380 2.790234 4.228009 6 7 8 9 10 6 C 0.000000 7 H 4.870122 0.000000 8 H 2.180086 4.762801 0.000000 9 H 3.438118 2.444459 2.491054 0.000000 10 C 4.229943 1.082704 4.593524 2.664947 0.000000 11 C 3.692644 3.965571 5.303339 4.634119 2.884237 12 H 2.134797 5.588354 4.305283 5.003142 4.642743 13 H 1.087794 5.929505 2.463597 4.306881 5.315785 14 H 4.614013 3.711189 6.006276 4.920518 2.680060 15 S 4.884884 2.805936 5.554342 4.099449 2.331723 16 O 4.857363 3.182981 5.120453 3.833573 3.037400 17 O 4.660047 3.713390 5.873765 4.828552 2.875758 18 H 4.055339 5.027315 5.926526 5.578298 3.950269 19 H 4.931522 1.800994 5.557643 3.706101 1.083668 11 12 13 14 15 11 C 0.000000 12 H 2.659506 0.000000 13 H 4.590696 2.495593 0.000000 14 H 1.084752 3.721093 5.569933 0.000000 15 S 3.110063 4.873709 5.856086 3.049702 0.000000 16 O 4.149901 5.294436 5.726196 4.315938 1.425840 17 O 2.096822 4.032038 5.572533 2.160231 1.452425 18 H 1.083314 2.464049 4.778044 1.811698 3.803414 19 H 2.692671 4.933083 6.013290 2.095255 2.550379 16 17 18 19 16 O 0.000000 17 O 2.613208 0.000000 18 H 4.801877 2.520446 0.000000 19 H 3.628568 2.779833 3.717459 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519955 -1.164518 -0.234091 2 6 0 -1.434479 -1.400608 0.540288 3 6 0 -0.492504 -0.338024 0.881596 4 6 0 -0.759215 0.996800 0.353838 5 6 0 -1.929562 1.177671 -0.498941 6 6 0 -2.776296 0.156715 -0.769617 7 1 0 0.900602 -1.635456 1.873607 8 1 0 -3.226966 -1.956667 -0.481022 9 1 0 -1.226490 -2.393600 0.937616 10 6 0 0.673925 -0.627968 1.548284 11 6 0 0.136924 2.016634 0.530180 12 1 0 -2.098561 2.176769 -0.901580 13 1 0 -3.657548 0.291030 -1.393036 14 1 0 0.889922 2.032799 1.310833 15 16 0 2.065256 -0.281319 -0.290457 16 8 0 1.814748 -1.379622 -1.164526 17 8 0 1.768940 1.132141 -0.444940 18 1 0 0.070876 2.946141 -0.022290 19 1 0 1.241531 0.119724 2.089685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6569502 0.8103018 0.6893414 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 341.0531809645 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\lem215\Exercise 3\DA_productopt_endo_TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004202 0.001396 0.002690 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540357064455E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9998 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 -0.000025937 -0.000034101 -0.000029992 2 6 0.000041400 -0.000032587 0.000046367 3 6 -0.000304600 -0.000067361 0.000021550 4 6 -0.000084683 0.000305014 -0.000093124 5 6 0.000034616 -0.000038062 0.000055633 6 6 -0.000020326 0.000053440 0.000001911 7 1 -0.000135242 0.000068194 0.000162866 8 1 0.000000624 -0.000000549 0.000000267 9 1 0.000001880 0.000002259 -0.000004389 10 6 0.000119874 0.000076726 0.000117958 11 6 0.000020481 -0.000066809 0.000010028 12 1 0.000001581 0.000000310 0.000001278 13 1 0.000002139 0.000001639 -0.000001340 14 1 0.000022512 0.000010527 0.000056743 15 16 0.000301418 0.000086853 -0.000288683 16 8 -0.000000114 0.000034827 -0.000076935 17 8 0.000089495 -0.000276532 -0.000176925 18 1 0.000043576 -0.000060782 0.000037868 19 1 -0.000108694 -0.000063005 0.000158919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305014 RMS 0.000108300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001336827 RMS 0.000293796 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.11066 0.00655 0.00806 0.00872 0.01103 Eigenvalues --- 0.01645 0.01689 0.01930 0.02269 0.02297 Eigenvalues --- 0.02546 0.02674 0.02855 0.03039 0.03217 Eigenvalues --- 0.03607 0.06223 0.07602 0.07894 0.08493 Eigenvalues --- 0.09355 0.10301 0.10755 0.10942 0.11159 Eigenvalues --- 0.11229 0.13490 0.14822 0.14978 0.16474 Eigenvalues --- 0.18608 0.21735 0.24521 0.26264 0.26307 Eigenvalues --- 0.26826 0.27157 0.27493 0.27964 0.28067 Eigenvalues --- 0.28812 0.40359 0.41259 0.42757 0.45481 Eigenvalues --- 0.49126 0.56883 0.64029 0.67094 0.70556 Eigenvalues --- 0.79826 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 R20 1 -0.67479 -0.27974 0.25384 -0.25276 0.19104 D18 A29 R18 A26 R7 1 0.18615 -0.14895 -0.14650 0.14633 0.14477 RFO step: Lambda0=8.994102359D-06 Lambda=-1.76730686D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315643 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55893 0.00000 0.00000 -0.00017 -0.00017 2.55876 R2 2.73727 0.00009 0.00000 0.00022 0.00022 2.73750 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75984 0.00002 0.00000 0.00024 0.00024 2.76007 R5 2.05899 0.00000 0.00000 0.00005 0.00005 2.05904 R6 2.75888 -0.00014 0.00000 0.00066 0.00066 2.75954 R7 2.59732 -0.00013 0.00000 -0.00025 -0.00025 2.59707 R8 2.75774 0.00001 0.00000 0.00054 0.00054 2.75828 R9 2.58708 -0.00045 0.00000 -0.00098 -0.00098 2.58610 R10 2.55817 -0.00001 0.00000 -0.00025 -0.00025 2.55793 R11 2.06047 0.00000 0.00000 0.00003 0.00003 2.06050 R12 2.05563 0.00000 0.00000 0.00004 0.00004 2.05567 R13 2.04601 -0.00009 0.00000 0.00000 0.00000 2.04601 R14 2.04784 -0.00007 0.00000 0.00010 0.00010 2.04794 R15 2.04988 -0.00005 0.00000 -0.00036 -0.00036 2.04953 R16 3.96242 -0.00037 0.00000 0.00978 0.00978 3.97220 R17 2.04717 -0.00003 0.00000 -0.00009 -0.00009 2.04708 R18 4.08224 -0.00011 0.00000 -0.00019 -0.00019 4.08206 R19 2.69445 -0.00008 0.00000 0.00005 0.00005 2.69450 R20 2.74468 -0.00014 0.00000 -0.00105 -0.00105 2.74364 A1 2.10867 0.00001 0.00000 -0.00005 -0.00005 2.10862 A2 2.12086 -0.00001 0.00000 0.00009 0.00009 2.12095 A3 2.05364 -0.00001 0.00000 -0.00004 -0.00004 2.05360 A4 2.12213 -0.00006 0.00000 0.00018 0.00018 2.12231 A5 2.11818 0.00003 0.00000 -0.00003 -0.00003 2.11815 A6 2.04288 0.00003 0.00000 -0.00015 -0.00015 2.04273 A7 2.05207 0.00003 0.00000 -0.00003 -0.00003 2.05205 A8 2.10279 0.00019 0.00000 -0.00049 -0.00049 2.10230 A9 2.12147 -0.00025 0.00000 0.00053 0.00053 2.12200 A10 2.06130 0.00007 0.00000 -0.00039 -0.00039 2.06091 A11 2.11174 -0.00057 0.00000 0.00060 0.00060 2.11234 A12 2.10354 0.00048 0.00000 -0.00032 -0.00032 2.10322 A13 2.12350 -0.00007 0.00000 0.00024 0.00024 2.12374 A14 2.04166 0.00004 0.00000 -0.00023 -0.00023 2.04143 A15 2.11797 0.00003 0.00000 -0.00001 -0.00001 2.11797 A16 2.09821 0.00001 0.00000 0.00005 0.00005 2.09826 A17 2.05768 -0.00001 0.00000 -0.00010 -0.00010 2.05758 A18 2.12727 -0.00001 0.00000 0.00005 0.00005 2.12732 A19 2.11732 0.00008 0.00000 0.00051 0.00050 2.11783 A20 2.14277 0.00010 0.00000 0.00039 0.00039 2.14317 A21 1.96303 -0.00007 0.00000 -0.00003 -0.00003 1.96300 A22 2.16300 0.00018 0.00000 0.00107 0.00107 2.16407 A23 1.70656 -0.00134 0.00000 -0.00218 -0.00218 1.70438 A24 2.13361 0.00000 0.00000 -0.00050 -0.00050 2.13311 A25 1.97855 -0.00013 0.00000 -0.00004 -0.00005 1.97851 A26 1.74388 0.00106 0.00000 0.00297 0.00297 1.74685 A27 2.27651 0.00007 0.00000 0.00061 0.00061 2.27712 A28 2.11745 -0.00080 0.00000 0.00084 0.00084 2.11829 A29 1.98483 -0.00056 0.00000 0.00206 0.00206 1.98690 D1 0.01475 0.00007 0.00000 -0.00008 -0.00008 0.01467 D2 -3.12830 0.00014 0.00000 -0.00016 -0.00016 -3.12846 D3 -3.13223 -0.00001 0.00000 -0.00007 -0.00007 -3.13230 D4 0.00789 0.00005 0.00000 -0.00014 -0.00014 0.00775 D5 -0.00171 -0.00006 0.00000 -0.00002 -0.00002 -0.00173 D6 3.13250 -0.00007 0.00000 0.00001 0.00001 3.13251 D7 -3.13810 0.00002 0.00000 -0.00004 -0.00004 -3.13814 D8 -0.00390 0.00001 0.00000 -0.00001 -0.00001 -0.00391 D9 -0.00274 0.00004 0.00000 0.00010 0.00010 -0.00264 D10 -3.02071 0.00028 0.00000 -0.00009 -0.00009 -3.02080 D11 3.14025 -0.00002 0.00000 0.00017 0.00017 3.14042 D12 0.12229 0.00022 0.00000 -0.00002 -0.00002 0.12227 D13 -0.02096 -0.00017 0.00000 -0.00001 -0.00001 -0.02097 D14 -3.04000 0.00000 0.00000 0.00105 0.00105 -3.03894 D15 2.99560 -0.00038 0.00000 0.00010 0.00010 2.99571 D16 -0.02344 -0.00021 0.00000 0.00117 0.00117 -0.02227 D17 -0.04842 0.00007 0.00000 0.00131 0.00131 -0.04711 D18 -2.79697 -0.00027 0.00000 -0.00142 -0.00142 -2.79839 D19 -3.06139 0.00029 0.00000 0.00115 0.00115 -3.06023 D20 0.47324 -0.00005 0.00000 -0.00158 -0.00158 0.47167 D21 0.03457 0.00019 0.00000 -0.00009 -0.00009 0.03448 D22 -3.11778 0.00012 0.00000 -0.00009 -0.00009 -3.11788 D23 3.05421 -0.00005 0.00000 -0.00108 -0.00108 3.05313 D24 -0.09814 -0.00012 0.00000 -0.00109 -0.00109 -0.09923 D25 -0.37897 -0.00018 0.00000 0.00248 0.00248 -0.37649 D26 1.04068 -0.00092 0.00000 -0.00423 -0.00424 1.03645 D27 2.90749 -0.00056 0.00000 -0.00228 -0.00228 2.90521 D28 2.88813 0.00002 0.00000 0.00357 0.00357 2.89170 D29 -1.97540 -0.00072 0.00000 -0.00314 -0.00314 -1.97854 D30 -0.10860 -0.00036 0.00000 -0.00118 -0.00118 -0.10978 D31 -0.02344 -0.00008 0.00000 0.00010 0.00010 -0.02333 D32 3.12584 -0.00006 0.00000 0.00007 0.00007 3.12592 D33 3.12938 -0.00001 0.00000 0.00011 0.00011 3.12949 D34 -0.00453 0.00001 0.00000 0.00008 0.00008 -0.00444 D35 -0.69872 -0.00013 0.00000 0.00118 0.00117 -0.69755 D36 -2.87673 -0.00001 0.00000 0.00152 0.00152 -2.87521 D37 1.78169 0.00003 0.00000 -0.00010 -0.00009 1.78159 D38 2.34458 -0.00009 0.00000 0.00002 0.00001 2.34459 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.011111 0.001800 NO RMS Displacement 0.003162 0.001200 NO Predicted change in Energy=-4.338987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550772 -1.092484 0.297633 2 6 0 1.487246 -1.383691 -0.488197 3 6 0 0.518955 -0.361059 -0.875358 4 6 0 0.734732 0.995895 -0.380836 5 6 0 1.883813 1.236507 0.486465 6 6 0 2.756538 0.250515 0.800140 7 1 0 -0.815345 -1.729404 -1.853212 8 1 0 3.277391 -1.854920 0.578810 9 1 0 1.317252 -2.393284 -0.861081 10 6 0 -0.625388 -0.706498 -1.553504 11 6 0 -0.189022 1.981618 -0.599539 12 1 0 2.014723 2.251157 0.863632 13 1 0 3.621924 0.429449 1.434516 14 1 0 -0.930662 1.952954 -1.390377 15 16 0 -2.058878 -0.361939 0.246022 16 8 0 -1.789191 -1.429486 1.151956 17 8 0 -1.812803 1.063592 0.369461 18 1 0 -0.161744 2.926417 -0.070312 19 1 0 -1.207354 0.007354 -2.124629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354037 0.000000 3 C 2.457473 1.460568 0.000000 4 C 2.849500 2.498046 1.460286 0.000000 5 C 2.429958 2.823591 2.503920 1.459621 0.000000 6 C 1.448620 2.437528 2.861485 2.457233 1.353596 7 H 4.045064 2.699020 2.146840 3.463796 4.642863 8 H 1.090112 2.136628 3.457629 3.938678 3.392272 9 H 2.134542 1.089596 2.183443 3.472247 3.913088 10 C 3.696442 2.461035 1.374311 2.474514 3.772643 11 C 4.214439 3.761326 2.462812 1.368504 2.455858 12 H 3.433314 3.913795 3.476360 2.182375 1.090370 13 H 2.180860 3.397227 3.948270 3.457201 2.138030 14 H 4.923865 4.218222 2.778720 2.169947 3.457903 15 S 4.667466 3.762719 2.811177 3.168741 4.261181 16 O 4.436070 3.664320 3.252549 3.821270 4.587086 17 O 4.867711 4.197034 3.002715 2.656589 3.702507 18 H 4.862581 4.633662 3.452382 2.151048 2.711107 19 H 4.604402 3.445836 2.162533 2.791008 4.228941 6 7 8 9 10 6 C 0.000000 7 H 4.870185 0.000000 8 H 2.180168 4.762454 0.000000 9 H 3.438150 2.443978 2.491037 0.000000 10 C 4.230004 1.082703 4.593182 2.664310 0.000000 11 C 3.692173 3.966821 5.303165 4.634333 2.885556 12 H 2.134687 5.588864 4.305267 5.003193 4.643324 13 H 1.087816 5.929516 2.463591 4.306867 5.315853 14 H 4.614337 3.713122 6.007105 4.921692 2.681881 15 S 4.885733 2.796984 5.551172 4.092713 2.326351 16 O 4.858995 3.173226 5.116614 3.825077 3.032600 17 O 4.661057 3.706215 5.871253 4.823015 2.870708 18 H 4.053950 5.028180 5.925386 5.577810 3.951315 19 H 4.932124 1.801019 5.557840 3.705841 1.083722 11 12 13 14 15 11 C 0.000000 12 H 2.658950 0.000000 13 H 4.590198 2.495521 0.000000 14 H 1.084562 3.720856 5.570199 0.000000 15 S 3.115060 4.878929 5.857502 3.051131 0.000000 16 O 4.154986 5.300946 5.728494 4.317571 1.425869 17 O 2.101999 4.037880 5.574292 2.160132 1.451871 18 H 1.083268 2.462771 4.776558 1.811473 3.809524 19 H 2.694554 4.934181 6.013951 2.097866 2.545871 16 17 18 19 16 O 0.000000 17 O 2.613100 0.000000 18 H 4.807953 2.527749 0.000000 19 H 3.624783 2.775373 3.719468 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516182 -1.169991 -0.231423 2 6 0 -1.428872 -1.401619 0.541572 3 6 0 -0.490006 -0.335504 0.880968 4 6 0 -0.762168 0.998394 0.352690 5 6 0 -1.934693 1.174183 -0.498647 6 6 0 -2.777999 0.150082 -0.767482 7 1 0 0.909077 -1.628322 1.870975 8 1 0 -3.220721 -1.964793 -0.476901 9 1 0 -1.216843 -2.393591 0.939386 10 6 0 0.677979 -0.621629 1.546306 11 6 0 0.130393 2.021248 0.525628 12 1 0 -2.107924 2.172429 -0.901640 13 1 0 -3.660616 0.280740 -1.389783 14 1 0 0.886976 2.040953 1.302461 15 16 0 2.065257 -0.279901 -0.289610 16 8 0 1.816498 -1.381770 -1.159728 17 8 0 1.767234 1.132157 -0.448368 18 1 0 0.060366 2.948901 -0.029373 19 1 0 1.245001 0.128011 2.085731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573883 0.8107892 0.6890267 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 341.0676224163 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\lem215\Exercise 3\DA_productopt_endo_TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001218 -0.000263 -0.000930 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540820142095E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 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 0.000001074 0.000003208 0.000000323 2 6 -0.000002186 -0.000001141 -0.000000539 3 6 -0.000011847 0.000002126 0.000012554 4 6 0.000024544 0.000003907 -0.000011438 5 6 -0.000004838 -0.000000104 -0.000006039 6 6 0.000001276 -0.000003546 0.000000158 7 1 -0.000005161 0.000006823 0.000009298 8 1 -0.000000110 -0.000000271 0.000000071 9 1 -0.000000786 -0.000000057 0.000001228 10 6 -0.000016049 0.000008139 0.000022179 11 6 -0.000074653 -0.000012808 0.000041842 12 1 0.000000154 -0.000000383 0.000000720 13 1 -0.000000074 0.000000339 -0.000000611 14 1 0.000009535 -0.000004055 -0.000002717 15 16 0.000028207 -0.000032292 -0.000040121 16 8 0.000002049 0.000001902 -0.000005705 17 8 0.000017175 0.000023634 -0.000021518 18 1 0.000033682 0.000011189 -0.000007333 19 1 -0.000001992 -0.000006611 0.000007648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074653 RMS 0.000016727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000131070 RMS 0.000030537 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.10155 0.00617 0.00791 0.00877 0.01101 Eigenvalues --- 0.01514 0.01721 0.01924 0.02275 0.02284 Eigenvalues --- 0.02500 0.02699 0.02756 0.03037 0.03085 Eigenvalues --- 0.03589 0.06210 0.07612 0.07848 0.08492 Eigenvalues --- 0.09358 0.10300 0.10753 0.10942 0.11159 Eigenvalues --- 0.11229 0.13490 0.14822 0.14966 0.16472 Eigenvalues --- 0.18602 0.21301 0.24416 0.26264 0.26305 Eigenvalues --- 0.26822 0.27153 0.27489 0.27961 0.28066 Eigenvalues --- 0.28757 0.40349 0.41263 0.42721 0.45481 Eigenvalues --- 0.49148 0.56906 0.64029 0.67093 0.70556 Eigenvalues --- 0.79889 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.60672 0.30512 -0.26100 -0.24882 0.23433 R20 A26 A29 R7 D17 1 0.19430 0.18284 -0.15507 0.15095 -0.14875 RFO step: Lambda0=2.121939672D-07 Lambda=-2.98725008D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068831 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00003 -0.00003 2.55873 R2 2.73750 0.00000 0.00000 0.00004 0.00004 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76007 0.00000 0.00000 0.00004 0.00004 2.76012 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75954 -0.00003 0.00000 0.00011 0.00011 2.75965 R7 2.59707 0.00000 0.00000 -0.00007 -0.00007 2.59700 R8 2.75828 -0.00001 0.00000 0.00008 0.00008 2.75836 R9 2.58610 -0.00001 0.00000 -0.00014 -0.00014 2.58596 R10 2.55793 0.00000 0.00000 -0.00004 -0.00004 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 -0.00001 0.00000 0.00000 0.00000 2.04601 R14 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R15 2.04953 0.00000 0.00000 -0.00004 -0.00004 2.04948 R16 3.97220 -0.00005 0.00000 0.00196 0.00196 3.97416 R17 2.04708 0.00001 0.00000 0.00001 0.00001 2.04709 R18 4.08206 -0.00002 0.00000 -0.00040 -0.00040 4.08166 R19 2.69450 0.00000 0.00000 0.00000 0.00000 2.69451 R20 2.74364 0.00003 0.00000 -0.00011 -0.00011 2.74353 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12231 -0.00001 0.00000 0.00002 0.00002 2.12233 A5 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A6 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 A7 2.05205 0.00001 0.00000 -0.00001 -0.00001 2.05204 A8 2.10230 0.00002 0.00000 -0.00007 -0.00007 2.10223 A9 2.12200 -0.00003 0.00000 0.00010 0.00010 2.12210 A10 2.06091 0.00001 0.00000 -0.00005 -0.00005 2.06086 A11 2.11234 -0.00006 0.00000 0.00010 0.00010 2.11244 A12 2.10322 0.00005 0.00000 -0.00005 -0.00005 2.10317 A13 2.12374 -0.00001 0.00000 0.00004 0.00004 2.12377 A14 2.04143 0.00000 0.00000 -0.00003 -0.00003 2.04140 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.11783 0.00000 0.00000 0.00004 0.00004 2.11787 A20 2.14317 0.00001 0.00000 0.00002 0.00002 2.14319 A21 1.96300 0.00000 0.00000 0.00001 0.00001 1.96301 A22 2.16407 0.00001 0.00000 0.00010 0.00010 2.16416 A23 1.70438 -0.00013 0.00000 -0.00016 -0.00016 1.70422 A24 2.13311 -0.00001 0.00000 -0.00016 -0.00016 2.13295 A25 1.97851 0.00000 0.00000 0.00007 0.00007 1.97857 A26 1.74685 0.00013 0.00000 0.00124 0.00124 1.74809 A27 2.27712 0.00000 0.00000 0.00005 0.00005 2.27716 A28 2.11829 -0.00009 0.00000 -0.00011 -0.00011 2.11818 A29 1.98690 -0.00007 0.00000 0.00009 0.00009 1.98699 D1 0.01467 0.00001 0.00000 0.00005 0.00005 0.01472 D2 -3.12846 0.00001 0.00000 0.00006 0.00006 -3.12840 D3 -3.13230 0.00000 0.00000 0.00003 0.00003 -3.13227 D4 0.00775 0.00000 0.00000 0.00004 0.00004 0.00780 D5 -0.00173 0.00000 0.00000 0.00016 0.00016 -0.00157 D6 3.13251 -0.00001 0.00000 0.00014 0.00014 3.13265 D7 -3.13814 0.00000 0.00000 0.00018 0.00018 -3.13796 D8 -0.00391 0.00000 0.00000 0.00016 0.00016 -0.00375 D9 -0.00264 0.00000 0.00000 -0.00037 -0.00037 -0.00301 D10 -3.02080 0.00002 0.00000 -0.00060 -0.00060 -3.02140 D11 3.14042 0.00000 0.00000 -0.00038 -0.00038 3.14004 D12 0.12227 0.00002 0.00000 -0.00062 -0.00062 0.12165 D13 -0.02097 -0.00001 0.00000 0.00049 0.00049 -0.02048 D14 -3.03894 0.00000 0.00000 0.00044 0.00044 -3.03851 D15 2.99571 -0.00003 0.00000 0.00071 0.00071 2.99642 D16 -0.02227 -0.00002 0.00000 0.00066 0.00066 -0.02161 D17 -0.04711 0.00000 0.00000 -0.00003 -0.00003 -0.04714 D18 -2.79839 -0.00002 0.00000 -0.00027 -0.00027 -2.79866 D19 -3.06023 0.00002 0.00000 -0.00027 -0.00027 -3.06050 D20 0.47167 0.00000 0.00000 -0.00050 -0.00050 0.47116 D21 0.03448 0.00002 0.00000 -0.00031 -0.00031 0.03417 D22 -3.11788 0.00001 0.00000 -0.00026 -0.00026 -3.11814 D23 3.05313 -0.00001 0.00000 -0.00024 -0.00024 3.05289 D24 -0.09923 -0.00001 0.00000 -0.00020 -0.00020 -0.09942 D25 -0.37649 -0.00003 0.00000 0.00064 0.00064 -0.37585 D26 1.03645 -0.00010 0.00000 -0.00076 -0.00076 1.03569 D27 2.90521 -0.00004 0.00000 0.00060 0.00060 2.90580 D28 2.89170 -0.00001 0.00000 0.00058 0.00058 2.89229 D29 -1.97854 -0.00008 0.00000 -0.00081 -0.00081 -1.97936 D30 -0.10978 -0.00002 0.00000 0.00054 0.00054 -0.10924 D31 -0.02333 -0.00001 0.00000 -0.00002 -0.00002 -0.02336 D32 3.12592 -0.00001 0.00000 0.00000 0.00000 3.12591 D33 3.12949 0.00000 0.00000 -0.00007 -0.00007 3.12942 D34 -0.00444 0.00000 0.00000 -0.00005 -0.00005 -0.00449 D35 -0.69755 -0.00001 0.00000 0.00025 0.00025 -0.69729 D36 -2.87521 0.00000 0.00000 0.00012 0.00012 -2.87509 D37 1.78159 0.00000 0.00000 -0.00007 -0.00007 1.78152 D38 2.34459 -0.00001 0.00000 -0.00011 -0.00011 2.34448 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002113 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-4.326518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550582 -1.092461 0.297904 2 6 0 1.486874 -1.383667 -0.487653 3 6 0 0.518803 -0.360911 -0.875126 4 6 0 0.734779 0.996140 -0.380793 5 6 0 1.884200 1.236752 0.486126 6 6 0 2.756787 0.250690 0.799883 7 1 0 -0.815277 -1.729207 -1.853329 8 1 0 3.277031 -1.854986 0.579280 9 1 0 1.316524 -2.393371 -0.860088 10 6 0 -0.625325 -0.706312 -1.553577 11 6 0 -0.188866 1.981915 -0.599268 12 1 0 2.015417 2.251489 0.862958 13 1 0 3.622393 0.429643 1.433957 14 1 0 -0.931135 1.953124 -1.389479 15 16 0 -2.059039 -0.362768 0.245451 16 8 0 -1.789215 -1.430604 1.151006 17 8 0 -1.813495 1.062746 0.369476 18 1 0 -0.160850 2.926907 -0.070411 19 1 0 -1.207229 0.007575 -2.124727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457496 1.460591 0.000000 4 C 2.849566 2.498109 1.460342 0.000000 5 C 2.429964 2.823598 2.503965 1.459661 0.000000 6 C 1.448641 2.437530 2.861518 2.457276 1.353576 7 H 4.045028 2.698957 2.146831 3.463893 4.642966 8 H 1.090113 2.136621 3.457655 3.938744 3.392270 9 H 2.134528 1.089601 2.183455 3.472310 3.913098 10 C 3.696414 2.460973 1.374273 2.474601 3.772744 11 C 4.214414 3.761344 2.462870 1.368431 2.455800 12 H 3.433320 3.913804 3.476409 2.182395 1.090372 13 H 2.180871 3.397222 3.948305 3.457246 2.138019 14 H 4.923941 4.218321 2.778784 2.169916 3.457917 15 S 4.667312 3.762070 2.810865 3.169263 4.262102 16 O 4.435759 3.663354 3.252137 3.821785 4.588118 17 O 4.867772 4.196670 3.002573 2.657262 3.703624 18 H 4.862390 4.633588 3.452426 2.150895 2.710828 19 H 4.604385 3.445832 2.162515 2.791050 4.228990 6 7 8 9 10 6 C 0.000000 7 H 4.870233 0.000000 8 H 2.180182 4.762393 0.000000 9 H 3.438157 2.443812 2.491029 0.000000 10 C 4.230048 1.082704 4.593137 2.664183 0.000000 11 C 3.692105 3.967051 5.303134 4.634367 2.885787 12 H 2.134667 5.589005 4.305262 5.003205 4.643462 13 H 1.087818 5.929570 2.463590 4.306865 5.315906 14 H 4.614364 3.713239 6.007194 4.921813 2.681986 15 S 4.886297 2.796243 5.550837 4.091453 2.325954 16 O 4.859647 3.172341 5.116035 3.823223 3.032162 17 O 4.661776 3.705713 5.871169 4.822198 2.870444 18 H 4.053659 5.028566 5.925169 5.577776 3.951683 19 H 4.932126 1.801027 5.557821 3.705831 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658879 0.000000 13 H 4.590126 2.495503 0.000000 14 H 1.084539 3.720841 5.570225 0.000000 15 S 3.115868 4.880250 5.858253 3.050986 0.000000 16 O 4.155702 5.302453 5.729405 4.317404 1.425871 17 O 2.103035 4.039455 5.575197 2.159920 1.451814 18 H 1.083275 2.462418 4.776231 1.811500 3.811148 19 H 2.694830 4.934253 6.013952 2.098089 2.545678 16 17 18 19 16 O 0.000000 17 O 2.613077 0.000000 18 H 4.809505 2.529789 0.000000 19 H 3.624568 2.775247 3.719896 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515593 -1.170937 -0.231167 2 6 0 -1.427883 -1.401893 0.541439 3 6 0 -0.489662 -0.335152 0.880748 4 6 0 -0.762701 0.998594 0.352383 5 6 0 -1.935768 1.173652 -0.498428 6 6 0 -2.778518 0.149042 -0.766970 7 1 0 0.909938 -1.627054 1.871200 8 1 0 -3.219645 -1.966201 -0.476547 9 1 0 -1.214997 -2.393786 0.939005 10 6 0 0.678343 -0.620555 1.546282 11 6 0 0.129314 2.021930 0.524711 12 1 0 -2.109812 2.171810 -0.901294 13 1 0 -3.661505 0.279176 -1.388861 14 1 0 0.886629 2.042037 1.300787 15 16 0 2.065454 -0.279636 -0.289407 16 8 0 1.816935 -1.382108 -1.158834 17 8 0 1.767295 1.132235 -0.449053 18 1 0 0.058047 2.949596 -0.030123 19 1 0 1.245050 0.129501 2.085465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574623 0.8107743 0.6888970 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 341.0629172304 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\lem215\Exercise 3\DA_productopt_endo_TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000027 -0.000160 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825042287E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9998 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 0.000000402 0.000000868 0.000000657 2 6 -0.000000921 -0.000000281 -0.000000234 3 6 0.000005263 0.000000087 0.000001294 4 6 0.000005996 -0.000005613 -0.000001085 5 6 -0.000001060 0.000000808 -0.000001739 6 6 0.000000520 -0.000001313 -0.000000053 7 1 0.000000057 0.000000291 -0.000000037 8 1 -0.000000008 0.000000061 -0.000000061 9 1 -0.000000027 -0.000000009 -0.000000109 10 6 -0.000000011 0.000003765 -0.000001264 11 6 -0.000009507 0.000001547 0.000001868 12 1 -0.000000023 -0.000000057 -0.000000049 13 1 -0.000000118 -0.000000051 0.000000035 14 1 0.000000822 -0.000001069 -0.000000261 15 16 -0.000002164 -0.000004554 0.000000910 16 8 -0.000000754 0.000000366 0.000000345 17 8 -0.000002988 0.000002878 0.000000759 18 1 0.000004249 0.000002984 -0.000000948 19 1 0.000000273 -0.000000708 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009507 RMS 0.000002273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012211 RMS 0.000002407 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10746 0.00585 0.00792 0.00876 0.01096 Eigenvalues --- 0.01441 0.01720 0.01901 0.02272 0.02280 Eigenvalues --- 0.02464 0.02699 0.02760 0.03037 0.03063 Eigenvalues --- 0.03549 0.06184 0.07624 0.07872 0.08491 Eigenvalues --- 0.09363 0.10300 0.10753 0.10942 0.11159 Eigenvalues --- 0.11229 0.13489 0.14822 0.14967 0.16472 Eigenvalues --- 0.18593 0.21539 0.24477 0.26264 0.26307 Eigenvalues --- 0.26822 0.27149 0.27494 0.27965 0.28066 Eigenvalues --- 0.28772 0.40354 0.41296 0.42762 0.45481 Eigenvalues --- 0.49208 0.57061 0.64029 0.67083 0.70565 Eigenvalues --- 0.80133 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.60701 0.30091 -0.26000 -0.25066 0.23223 R20 A26 A29 D17 R7 1 0.19386 0.19102 -0.15602 -0.15079 0.15015 RFO step: Lambda0=1.966170907D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75965 0.00000 0.00000 -0.00001 -0.00001 2.75964 R7 2.59700 0.00000 0.00000 0.00000 0.00000 2.59700 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58596 0.00001 0.00000 0.00001 0.00001 2.58597 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97416 0.00001 0.00000 0.00008 0.00008 3.97423 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 4.08166 0.00000 0.00000 -0.00011 -0.00011 4.08154 R19 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R20 2.74353 0.00000 0.00000 0.00001 0.00001 2.74354 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00001 0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11787 0.00000 0.00000 0.00000 0.00000 2.11786 A20 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A23 1.70422 0.00001 0.00000 0.00005 0.00005 1.70427 A24 2.13295 0.00000 0.00000 -0.00002 -0.00002 2.13293 A25 1.97857 0.00000 0.00000 0.00001 0.00001 1.97859 A26 1.74809 0.00000 0.00000 0.00015 0.00015 1.74824 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 2.11818 0.00001 0.00000 -0.00002 -0.00002 2.11816 A29 1.98699 0.00000 0.00000 -0.00002 -0.00002 1.98697 D1 0.01472 0.00000 0.00000 0.00001 0.00001 0.01473 D2 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12838 D3 -3.13227 0.00000 0.00000 0.00001 0.00001 -3.13227 D4 0.00780 0.00000 0.00000 0.00001 0.00001 0.00781 D5 -0.00157 0.00000 0.00000 0.00003 0.00003 -0.00153 D6 3.13265 0.00000 0.00000 0.00003 0.00003 3.13268 D7 -3.13796 0.00000 0.00000 0.00004 0.00004 -3.13793 D8 -0.00375 0.00000 0.00000 0.00003 0.00003 -0.00372 D9 -0.00301 0.00000 0.00000 -0.00008 -0.00008 -0.00309 D10 -3.02140 0.00000 0.00000 -0.00009 -0.00009 -3.02149 D11 3.14004 0.00000 0.00000 -0.00008 -0.00008 3.13996 D12 0.12165 0.00000 0.00000 -0.00009 -0.00009 0.12156 D13 -0.02048 0.00000 0.00000 0.00010 0.00010 -0.02038 D14 -3.03851 0.00000 0.00000 0.00007 0.00007 -3.03844 D15 2.99642 0.00000 0.00000 0.00011 0.00011 2.99653 D16 -0.02161 0.00000 0.00000 0.00008 0.00008 -0.02153 D17 -0.04714 0.00000 0.00000 -0.00003 -0.00003 -0.04717 D18 -2.79866 0.00000 0.00000 0.00003 0.00003 -2.79864 D19 -3.06050 0.00000 0.00000 -0.00004 -0.00004 -3.06053 D20 0.47116 0.00000 0.00000 0.00002 0.00002 0.47118 D21 0.03417 0.00000 0.00000 -0.00006 -0.00006 0.03411 D22 -3.11814 0.00000 0.00000 -0.00005 -0.00005 -3.11819 D23 3.05289 0.00000 0.00000 -0.00003 -0.00003 3.05286 D24 -0.09942 0.00000 0.00000 -0.00002 -0.00002 -0.09945 D25 -0.37585 0.00000 0.00000 0.00000 0.00000 -0.37585 D26 1.03569 0.00000 0.00000 -0.00008 -0.00008 1.03561 D27 2.90580 0.00001 0.00000 0.00013 0.00013 2.90593 D28 2.89229 0.00000 0.00000 -0.00003 -0.00003 2.89225 D29 -1.97936 0.00000 0.00000 -0.00011 -0.00011 -1.97947 D30 -0.10924 0.00000 0.00000 0.00010 0.00010 -0.10914 D31 -0.02336 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D32 3.12591 0.00000 0.00000 0.00000 0.00000 3.12591 D33 3.12942 0.00000 0.00000 -0.00001 -0.00001 3.12941 D34 -0.00449 0.00000 0.00000 -0.00001 -0.00001 -0.00450 D35 -0.69729 0.00000 0.00000 0.00001 0.00001 -0.69729 D36 -2.87509 0.00000 0.00000 -0.00003 -0.00003 -2.87512 D37 1.78152 0.00000 0.00000 0.00003 0.00003 1.78155 D38 2.34448 0.00000 0.00000 0.00003 0.00003 2.34451 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.364011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,17) 2.103 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6007 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0385 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5733 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.449 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5872 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0342 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9638 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3501 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3449 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7958 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4721 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9974 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6447 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2092 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3639 -DE/DX = 0.0 ! ! A26 A(17,11,18) 100.1583 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4719 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.3627 -DE/DX = 0.0 ! ! A29 A(14,17,15) 113.8461 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8432 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.244 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4466 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0898 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4875 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7921 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2148 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1727 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1135 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.911 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9702 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1734 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0937 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2382 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7009 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3516 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3537 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9957 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.958 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6561 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9176 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6965 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5348 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 59.3405 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4903 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7158 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -113.4088 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2591 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3383 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1017 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3027 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) -39.952 -DE/DX = 0.0 ! ! D36 D(18,11,17,15) -164.7305 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 102.0735 -DE/DX = 0.0 ! ! D38 D(16,15,17,14) 134.3286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550582 -1.092461 0.297904 2 6 0 1.486874 -1.383667 -0.487653 3 6 0 0.518803 -0.360911 -0.875126 4 6 0 0.734779 0.996140 -0.380793 5 6 0 1.884200 1.236752 0.486126 6 6 0 2.756787 0.250690 0.799883 7 1 0 -0.815277 -1.729207 -1.853329 8 1 0 3.277031 -1.854986 0.579280 9 1 0 1.316524 -2.393371 -0.860088 10 6 0 -0.625325 -0.706312 -1.553577 11 6 0 -0.188866 1.981915 -0.599268 12 1 0 2.015417 2.251489 0.862958 13 1 0 3.622393 0.429643 1.433957 14 1 0 -0.931135 1.953124 -1.389479 15 16 0 -2.059039 -0.362768 0.245451 16 8 0 -1.789215 -1.430604 1.151006 17 8 0 -1.813495 1.062746 0.369476 18 1 0 -0.160850 2.926907 -0.070411 19 1 0 -1.207229 0.007575 -2.124727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457496 1.460591 0.000000 4 C 2.849566 2.498109 1.460342 0.000000 5 C 2.429964 2.823598 2.503965 1.459661 0.000000 6 C 1.448641 2.437530 2.861518 2.457276 1.353576 7 H 4.045028 2.698957 2.146831 3.463893 4.642966 8 H 1.090113 2.136621 3.457655 3.938744 3.392270 9 H 2.134528 1.089601 2.183455 3.472310 3.913098 10 C 3.696414 2.460973 1.374273 2.474601 3.772744 11 C 4.214414 3.761344 2.462870 1.368431 2.455800 12 H 3.433320 3.913804 3.476409 2.182395 1.090372 13 H 2.180871 3.397222 3.948305 3.457246 2.138019 14 H 4.923941 4.218321 2.778784 2.169916 3.457917 15 S 4.667312 3.762070 2.810865 3.169263 4.262102 16 O 4.435759 3.663354 3.252137 3.821785 4.588118 17 O 4.867772 4.196670 3.002573 2.657262 3.703624 18 H 4.862390 4.633588 3.452426 2.150895 2.710828 19 H 4.604385 3.445832 2.162515 2.791050 4.228990 6 7 8 9 10 6 C 0.000000 7 H 4.870233 0.000000 8 H 2.180182 4.762393 0.000000 9 H 3.438157 2.443812 2.491029 0.000000 10 C 4.230048 1.082704 4.593137 2.664183 0.000000 11 C 3.692105 3.967051 5.303134 4.634367 2.885787 12 H 2.134667 5.589005 4.305262 5.003205 4.643462 13 H 1.087818 5.929570 2.463590 4.306865 5.315906 14 H 4.614364 3.713239 6.007194 4.921813 2.681986 15 S 4.886297 2.796243 5.550837 4.091453 2.325954 16 O 4.859647 3.172341 5.116035 3.823223 3.032162 17 O 4.661776 3.705713 5.871169 4.822198 2.870444 18 H 4.053659 5.028566 5.925169 5.577776 3.951683 19 H 4.932126 1.801027 5.557821 3.705831 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658879 0.000000 13 H 4.590126 2.495503 0.000000 14 H 1.084539 3.720841 5.570225 0.000000 15 S 3.115868 4.880250 5.858253 3.050986 0.000000 16 O 4.155702 5.302453 5.729405 4.317404 1.425871 17 O 2.103035 4.039455 5.575197 2.159920 1.451814 18 H 1.083275 2.462418 4.776231 1.811500 3.811148 19 H 2.694830 4.934253 6.013952 2.098089 2.545678 16 17 18 19 16 O 0.000000 17 O 2.613077 0.000000 18 H 4.809505 2.529789 0.000000 19 H 3.624568 2.775247 3.719896 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515593 -1.170937 -0.231167 2 6 0 -1.427883 -1.401893 0.541439 3 6 0 -0.489662 -0.335152 0.880748 4 6 0 -0.762701 0.998594 0.352383 5 6 0 -1.935768 1.173652 -0.498428 6 6 0 -2.778518 0.149042 -0.766970 7 1 0 0.909938 -1.627054 1.871200 8 1 0 -3.219645 -1.966201 -0.476547 9 1 0 -1.214997 -2.393786 0.939005 10 6 0 0.678343 -0.620555 1.546282 11 6 0 0.129314 2.021930 0.524711 12 1 0 -2.109812 2.171810 -0.901294 13 1 0 -3.661505 0.279176 -1.388861 14 1 0 0.886629 2.042037 1.300787 15 16 0 2.065454 -0.279636 -0.289407 16 8 0 1.816935 -1.382108 -1.158834 17 8 0 1.767295 1.132235 -0.449053 18 1 0 0.058047 2.949596 -0.030123 19 1 0 1.245050 0.129501 2.085465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574623 0.8107743 0.6888970 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01744 0.28017 -0.16937 0.37493 -0.15798 2 1PX 0.00948 0.07614 -0.03873 0.01536 -0.08769 3 1PY 0.00541 0.07247 -0.03901 0.06649 0.07888 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30297 -0.16235 0.15001 -0.36708 6 1PX 0.01454 -0.00724 0.01903 -0.15422 -0.04002 7 1PY 0.01570 0.10459 -0.04557 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01961 9 3 C 1S 0.09723 0.38044 -0.12683 -0.27199 -0.30996 10 1PX 0.03425 -0.03684 0.04713 -0.15043 -0.04022 11 1PY 0.00677 0.03570 0.01150 -0.08260 0.18563 12 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06059 13 4 C 1S 0.06817 0.38380 -0.10975 -0.27890 0.29209 14 1PX 0.02353 -0.01061 0.04869 -0.16611 -0.03748 15 1PY -0.01771 -0.05939 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08855 17 5 C 1S 0.02353 0.30722 -0.15149 0.14489 0.38239 18 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 19 1PY -0.00767 -0.09032 0.05329 -0.10975 0.01349 20 1PZ 0.00674 0.04647 -0.01385 -0.05438 0.01746 21 6 C 1S 0.01504 0.27692 -0.16404 0.36626 0.17673 22 1PX 0.00851 0.09259 -0.04630 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00471 25 7 H 1S 0.03501 0.05693 -0.01692 -0.10553 -0.14018 26 8 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06412 27 9 H 1S 0.01327 0.09188 -0.05034 0.03754 -0.16769 28 10 C 1S 0.09885 0.18262 -0.02670 -0.30869 -0.30687 29 1PX 0.00115 -0.08344 0.03500 0.07196 0.09603 30 1PY 0.01570 0.03645 0.01516 -0.05435 0.02753 31 1PZ -0.04585 -0.04854 0.01272 0.04141 0.04128 32 11 C 1S 0.04406 0.20568 -0.00367 -0.33846 0.31399 33 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08909 34 1PY -0.02947 -0.08543 0.00447 0.08566 -0.03170 35 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04008 36 12 H 1S 0.00664 0.09597 -0.04541 0.03482 0.17744 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07086 38 14 H 1S 0.02620 0.08192 0.01762 -0.15044 0.09582 39 15 S 1S 0.62512 -0.05900 0.05842 0.03921 -0.00587 40 1PX -0.12198 -0.02338 -0.01396 0.03445 0.01738 41 1PY 0.01081 0.16729 0.42119 0.08141 -0.00054 42 1PZ -0.18346 0.09981 0.09833 -0.05423 -0.04740 43 1D 0 -0.02559 -0.00853 -0.03372 -0.01125 -0.00119 44 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 45 1D-1 0.04961 -0.02977 -0.05369 -0.00610 0.00755 46 1D+2 -0.08189 0.00794 -0.02462 -0.01970 -0.00526 47 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 48 16 O 1S 0.47506 -0.28197 -0.47891 -0.02376 0.05897 49 1PX 0.02957 -0.02666 -0.03269 0.00838 0.00905 50 1PY 0.22481 -0.07529 -0.09054 0.00982 0.01409 51 1PZ 0.14906 -0.05983 -0.10116 -0.01354 -0.00149 52 17 O 1S 0.39513 0.16926 0.59364 0.15445 0.03065 53 1PX 0.02485 -0.01491 0.04288 0.05874 -0.02198 54 1PY -0.23578 -0.03174 -0.17857 -0.06509 0.01467 55 1PZ 0.00746 0.03344 0.04027 -0.03086 0.00264 56 18 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 57 19 H 1S 0.04545 0.07305 0.00801 -0.13946 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30188 0.27570 0.10343 -0.14673 0.19183 2 1PX 0.08464 -0.16802 -0.14114 0.00150 -0.04886 3 1PY -0.14293 0.05061 0.14544 0.10890 -0.12682 4 1PZ 0.09582 -0.12551 -0.13065 -0.02701 0.00519 5 2 C 1S 0.28026 -0.19862 -0.29883 0.04900 -0.12705 6 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18487 7 1PY -0.05310 -0.07509 0.18804 0.06583 -0.06200 8 1PZ -0.08803 -0.06446 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 10 1PX -0.14826 0.22227 -0.01402 -0.04675 0.09432 11 1PY 0.01979 -0.00031 0.30596 -0.10000 0.13131 12 1PZ -0.08518 0.12751 -0.08086 0.02868 0.05402 13 4 C 1S 0.10889 -0.19990 0.21730 -0.14605 0.16046 14 1PX 0.13705 0.17437 0.10162 0.08221 -0.11979 15 1PY 0.14116 0.14449 -0.25720 -0.06326 0.03446 16 1PZ 0.04171 0.06553 0.14593 0.06735 -0.08918 17 5 C 1S -0.30083 -0.17143 -0.28633 -0.07349 0.10648 18 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07632 0.08888 20 1PZ 0.07018 -0.08816 0.08590 -0.08115 0.10135 21 6 C 1S -0.26366 0.30220 0.10913 0.16770 -0.18833 22 1PX -0.03378 -0.11956 -0.06545 -0.05363 0.07108 23 1PY -0.20567 -0.15400 -0.22695 0.06318 -0.09169 24 1PZ 0.03406 -0.03767 0.02127 -0.05288 0.07415 25 7 H 1S -0.14841 0.15592 -0.17932 -0.06041 0.15027 26 8 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11609 -0.07447 -0.25268 0.02460 -0.06669 28 10 C 1S -0.33200 0.31789 -0.16510 -0.09025 0.23976 29 1PX 0.02960 0.09550 -0.07813 -0.16669 0.10618 30 1PY 0.00326 0.02338 0.14303 -0.01676 0.00501 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 32 11 C 1S 0.36728 0.27447 -0.15001 0.12078 -0.20912 33 1PX -0.01727 0.09133 -0.02568 0.14433 -0.10423 34 1PY -0.00273 0.05760 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02348 -0.07159 36 12 H 1S -0.12569 -0.06556 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 38 14 H 1S 0.15463 0.19283 -0.06937 0.12476 -0.16430 39 15 S 1S -0.04023 0.03297 -0.00695 -0.41635 -0.31013 40 1PX 0.01673 -0.03053 -0.00520 -0.01563 -0.02093 41 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02597 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00115 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 48 16 O 1S 0.06568 -0.01845 -0.00129 0.40032 0.31365 49 1PX 0.00669 -0.00848 -0.00029 -0.03162 -0.03586 50 1PY 0.00565 -0.00714 0.00759 -0.14192 -0.15212 51 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11187 52 17 O 1S 0.05732 -0.05197 -0.03152 0.41805 0.29725 53 1PX -0.03521 -0.04908 0.00430 -0.07433 -0.01832 54 1PY 0.03715 0.03395 -0.03244 0.25308 0.15718 55 1PZ 0.00896 0.05784 -0.01114 -0.02186 -0.04155 56 18 H 1S 0.16776 0.13581 -0.17390 0.08565 -0.13452 57 19 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18477 0.01429 -0.02107 2 1PX 0.25917 0.12189 -0.10274 -0.04043 -0.13820 3 1PY 0.22779 -0.24828 -0.12712 -0.01217 -0.11629 4 1PZ 0.11134 0.14846 -0.04242 0.07614 -0.02685 5 2 C 1S -0.00620 0.07845 -0.18115 -0.00659 -0.00804 6 1PX -0.11175 -0.19916 -0.05140 -0.07878 0.04876 7 1PY 0.22486 -0.20048 0.18748 0.05287 -0.05403 8 1PZ -0.12769 -0.07264 -0.10222 0.08093 0.08921 9 3 C 1S -0.10236 -0.02696 0.20187 0.05863 0.02353 10 1PX -0.15140 0.08171 0.16006 -0.10872 -0.12600 11 1PY 0.05269 0.27299 -0.03031 0.07570 0.08706 12 1PZ -0.09881 -0.01193 0.05992 0.20844 -0.02678 13 4 C 1S -0.09190 -0.02706 -0.21227 -0.01082 0.06877 14 1PX -0.11643 0.17190 -0.10944 -0.11268 -0.09371 15 1PY -0.15451 -0.16601 -0.14001 0.01967 -0.13597 16 1PZ -0.02313 0.17011 -0.05930 0.21458 0.02850 17 5 C 1S -0.00557 0.08365 0.17286 0.01086 0.01849 18 1PX -0.00725 -0.23842 -0.00775 -0.08596 0.03999 19 1PY -0.27423 0.02785 0.20116 0.05547 0.01573 20 1PZ 0.07678 -0.16297 -0.07576 0.05893 0.05469 21 6 C 1S -0.03858 -0.03063 -0.19098 -0.01701 -0.01867 22 1PX 0.30359 0.01607 0.14047 -0.04010 -0.10124 23 1PY 0.00764 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1D 0 0.00267 -0.00281 0.00171 0.01162 0.01557 44 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 45 1D-1 0.01245 0.01548 0.00857 -0.01635 0.06066 46 1D+2 0.00075 0.00395 0.00909 -0.03260 -0.01038 47 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 48 16 O 1S 0.00681 0.05619 -0.05057 0.08528 -0.25815 49 1PX 0.00313 -0.04405 -0.01650 0.29477 0.30341 50 1PY -0.02291 -0.05166 0.05079 0.00583 0.20711 51 1PZ 0.04021 0.00127 0.03780 -0.26845 0.35893 52 17 O 1S 0.01548 -0.02771 0.00329 -0.09495 0.27031 53 1PX -0.02266 -0.07670 -0.04006 0.45798 0.05675 54 1PY 0.06262 -0.00537 0.04540 -0.12518 0.48182 55 1PZ 0.09596 0.13691 0.01596 -0.15940 -0.00978 56 18 H 1S 0.07236 -0.22057 0.18062 0.03609 -0.04287 57 19 H 1S 0.18854 0.14152 -0.11889 0.11848 0.02530 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03194 0.05395 -0.04951 0.00717 2 1PX -0.17866 0.23997 0.09813 0.12994 -0.09955 3 1PY -0.04144 0.11257 0.13239 0.02554 0.33998 4 1PZ -0.10191 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0.00823 44 1D+1 -0.01744 0.00050 -0.03382 -0.02079 0.01474 45 1D-1 0.01013 0.00270 0.02947 0.00885 0.02580 46 1D+2 -0.04063 0.00252 -0.05452 -0.01551 0.00855 47 1D-2 -0.00597 0.00169 0.00106 0.00290 0.00701 48 16 O 1S 0.20928 -0.04086 0.06795 0.02766 -0.06068 49 1PX -0.03614 0.02998 0.24969 0.14099 -0.10619 50 1PY -0.37228 0.03606 -0.27042 -0.14035 0.12737 51 1PZ 0.02257 0.05637 0.17386 0.10481 0.08065 52 17 O 1S -0.08591 0.05092 0.05637 0.05409 0.03581 53 1PX 0.12507 -0.02935 0.23425 0.11542 -0.12702 54 1PY -0.12767 0.06867 0.09117 0.10286 0.05870 55 1PZ 0.40024 -0.05095 0.28494 0.05750 0.02351 56 18 H 1S 0.01234 -0.01759 -0.18771 0.29806 -0.17260 57 19 H 1S 0.07342 0.09709 -0.20741 0.17903 0.18920 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 -0.03049 -0.00688 0.01487 0.00819 2 1PX -0.11077 0.28661 -0.07795 -0.02809 -0.05025 3 1PY -0.03926 0.07554 0.01370 0.31418 0.07634 4 1PZ 0.32503 0.08951 0.24442 -0.01789 0.02508 5 2 C 1S 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.058304 2 C -0.243010 3 C 0.191541 4 C -0.141871 5 C -0.079293 6 C -0.209044 7 H 0.173591 8 H 0.142548 9 H 0.161783 10 C -0.529599 11 C -0.101545 12 H 0.143520 13 H 0.153602 14 H 0.151138 15 S 1.191525 16 O -0.621888 17 O -0.645442 18 H 0.147424 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084243 2 C -0.081228 3 C 0.191541 4 C -0.141871 5 C 0.064227 6 C -0.055442 10 C -0.182682 11 C 0.197017 15 S 1.191525 16 O -0.621888 17 O -0.645442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3976 Z= 2.4955 Tot= 2.8928 N-N= 3.410629172304D+02 E-N=-6.107059938291D+02 KE=-3.438854045046D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166876 -0.910246 2 O -1.097430 -1.073319 3 O -1.081545 -0.901487 4 O -1.015897 -1.014813 5 O -0.989765 -1.004421 6 O -0.902935 -0.910541 7 O -0.846319 -0.860949 8 O -0.773030 -0.778208 9 O -0.746389 -0.663239 10 O -0.713355 -0.678524 11 O -0.633001 -0.623532 12 O -0.610603 -0.581178 13 O -0.591273 -0.608801 14 O -0.564091 -0.457028 15 O -0.542226 -0.411848 16 O -0.534580 -0.438537 17 O -0.527143 -0.524046 18 O -0.517158 -0.439402 19 O -0.510291 -0.510922 20 O -0.496219 -0.483936 21 O -0.478660 -0.444152 22 O -0.454122 -0.442671 23 O -0.439602 -0.332746 24 O -0.433486 -0.429631 25 O -0.424431 -0.287698 26 O -0.399858 -0.381541 27 O -0.378279 -0.372104 28 O -0.341874 -0.293103 29 O -0.310621 -0.335647 30 V -0.035467 -0.293182 31 V -0.008134 -0.172458 32 V 0.022674 -0.138756 33 V 0.031842 -0.272280 34 V 0.045120 -0.197339 35 V 0.093211 -0.224275 36 V 0.104194 -0.046667 37 V 0.140924 -0.216703 38 V 0.143111 -0.210926 39 V 0.158657 -0.229722 40 V 0.169284 -0.198196 41 V 0.181690 -0.213867 42 V 0.187317 -0.207650 43 V 0.193707 -0.211954 44 V 0.206815 -0.223421 45 V 0.208170 -0.236792 46 V 0.212834 -0.253307 47 V 0.214352 -0.248320 48 V 0.214707 -0.242291 49 V 0.223195 -0.221079 50 V 0.224977 -0.220836 51 V 0.226758 -0.233530 52 V 0.233130 -0.242228 53 V 0.284576 -0.064572 54 V 0.294013 -0.120918 55 V 0.300054 -0.096020 56 V 0.305204 -0.103163 57 V 0.335982 -0.038829 Total kinetic energy from orbitals=-3.438854045046D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C8H8O2S1|LEM215|23-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.5505815453, -1.0924610487,0.2979037062|C,1.4868739719,-1.383667108,-0.4876528387|C ,0.5188028983,-0.3609112932,-0.8751256298|C,0.7347791194,0.9961404732, -0.3807929487|C,1.884199657,1.2367516246,0.4861258397|C,2.7567867784,0 .2506903067,0.7998834393|H,-0.8152767778,-1.7292074346,-1.8533291122|H ,3.2770306056,-1.854986227,0.5792803793|H,1.3165237655,-2.3933711766,- 0.8600881197|C,-0.6253246587,-0.7063118158,-1.5535773661|C,-0.18886630 48,1.9819153376,-0.599268064|H,2.0154168522,2.251488625,0.8629575763|H ,3.6223930443,0.4296427468,1.4339571968|H,-0.9311351779,1.9531238625,- 1.3894786783|S,-2.0590386204,-0.3627680881,0.2454506216|O,-1.789215166 ,-1.4306040343,1.1510055951|O,-1.8134948056,1.0627461967,0.3694761154| H,-0.160849894,2.9269070279,-0.0704106329|H,-1.2072288327,0.0075750254 ,-2.1247270793||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD= 7.038e-009|RMSF=2.273e-006|Dipole=0.1703384,0.5274577,-0.9940329|PG=C0 1 [X(C8H8O2S1)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:16:00 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\lem215\Exercise 3\DA_productopt_endo_TS2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5505815453,-1.0924610487,0.2979037062 C,0,1.4868739719,-1.383667108,-0.4876528387 C,0,0.5188028983,-0.3609112932,-0.8751256298 C,0,0.7347791194,0.9961404732,-0.3807929487 C,0,1.884199657,1.2367516246,0.4861258397 C,0,2.7567867784,0.2506903067,0.7998834393 H,0,-0.8152767778,-1.7292074346,-1.8533291122 H,0,3.2770306056,-1.854986227,0.5792803793 H,0,1.3165237655,-2.3933711766,-0.8600881197 C,0,-0.6253246587,-0.7063118158,-1.5535773661 C,0,-0.1888663048,1.9819153376,-0.599268064 H,0,2.0154168522,2.251488625,0.8629575763 H,0,3.6223930443,0.4296427468,1.4339571968 H,0,-0.9311351779,1.9531238625,-1.3894786783 S,0,-2.0590386204,-0.3627680881,0.2454506216 O,0,-1.789215166,-1.4306040343,1.1510055951 O,0,-1.8134948056,1.0627461967,0.3694761154 H,0,-0.160849894,2.9269070279,-0.0704106329 H,0,-1.2072288327,0.0075750254,-2.1247270793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.103 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.662 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6007 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0385 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5733 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.449 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5872 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0788 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0342 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5029 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9638 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3501 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8899 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3449 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7958 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4721 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9974 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.6447 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2092 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3639 calculate D2E/DX2 analytically ! ! A26 A(17,11,18) 100.1583 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4719 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.3627 calculate D2E/DX2 analytically ! ! A29 A(14,17,15) 113.8461 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8432 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.244 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4661 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4466 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0898 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4875 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7921 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2148 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1727 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1135 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.911 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9702 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1734 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0937 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6822 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2382 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7009 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3516 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3537 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.9957 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.958 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6561 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9176 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6965 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5348 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 59.3405 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4903 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7158 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -113.4088 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2591 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3383 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1017 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3027 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2574 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) -39.952 calculate D2E/DX2 analytically ! ! D36 D(18,11,17,15) -164.7305 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 102.0735 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,14) 134.3286 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550582 -1.092461 0.297904 2 6 0 1.486874 -1.383667 -0.487653 3 6 0 0.518803 -0.360911 -0.875126 4 6 0 0.734779 0.996140 -0.380793 5 6 0 1.884200 1.236752 0.486126 6 6 0 2.756787 0.250690 0.799883 7 1 0 -0.815277 -1.729207 -1.853329 8 1 0 3.277031 -1.854986 0.579280 9 1 0 1.316524 -2.393371 -0.860088 10 6 0 -0.625325 -0.706312 -1.553577 11 6 0 -0.188866 1.981915 -0.599268 12 1 0 2.015417 2.251489 0.862958 13 1 0 3.622393 0.429643 1.433957 14 1 0 -0.931135 1.953124 -1.389479 15 16 0 -2.059039 -0.362768 0.245451 16 8 0 -1.789215 -1.430604 1.151006 17 8 0 -1.813495 1.062746 0.369476 18 1 0 -0.160850 2.926907 -0.070411 19 1 0 -1.207229 0.007575 -2.124727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457496 1.460591 0.000000 4 C 2.849566 2.498109 1.460342 0.000000 5 C 2.429964 2.823598 2.503965 1.459661 0.000000 6 C 1.448641 2.437530 2.861518 2.457276 1.353576 7 H 4.045028 2.698957 2.146831 3.463893 4.642966 8 H 1.090113 2.136621 3.457655 3.938744 3.392270 9 H 2.134528 1.089601 2.183455 3.472310 3.913098 10 C 3.696414 2.460973 1.374273 2.474601 3.772744 11 C 4.214414 3.761344 2.462870 1.368431 2.455800 12 H 3.433320 3.913804 3.476409 2.182395 1.090372 13 H 2.180871 3.397222 3.948305 3.457246 2.138019 14 H 4.923941 4.218321 2.778784 2.169916 3.457917 15 S 4.667312 3.762070 2.810865 3.169263 4.262102 16 O 4.435759 3.663354 3.252137 3.821785 4.588118 17 O 4.867772 4.196670 3.002573 2.657262 3.703624 18 H 4.862390 4.633588 3.452426 2.150895 2.710828 19 H 4.604385 3.445832 2.162515 2.791050 4.228990 6 7 8 9 10 6 C 0.000000 7 H 4.870233 0.000000 8 H 2.180182 4.762393 0.000000 9 H 3.438157 2.443812 2.491029 0.000000 10 C 4.230048 1.082704 4.593137 2.664183 0.000000 11 C 3.692105 3.967051 5.303134 4.634367 2.885787 12 H 2.134667 5.589005 4.305262 5.003205 4.643462 13 H 1.087818 5.929570 2.463590 4.306865 5.315906 14 H 4.614364 3.713239 6.007194 4.921813 2.681986 15 S 4.886297 2.796243 5.550837 4.091453 2.325954 16 O 4.859647 3.172341 5.116035 3.823223 3.032162 17 O 4.661776 3.705713 5.871169 4.822198 2.870444 18 H 4.053659 5.028566 5.925169 5.577776 3.951683 19 H 4.932126 1.801027 5.557821 3.705831 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658879 0.000000 13 H 4.590126 2.495503 0.000000 14 H 1.084539 3.720841 5.570225 0.000000 15 S 3.115868 4.880250 5.858253 3.050986 0.000000 16 O 4.155702 5.302453 5.729405 4.317404 1.425871 17 O 2.103035 4.039455 5.575197 2.159920 1.451814 18 H 1.083275 2.462418 4.776231 1.811500 3.811148 19 H 2.694830 4.934253 6.013952 2.098089 2.545678 16 17 18 19 16 O 0.000000 17 O 2.613077 0.000000 18 H 4.809505 2.529789 0.000000 19 H 3.624568 2.775247 3.719896 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515593 -1.170937 -0.231167 2 6 0 -1.427883 -1.401893 0.541439 3 6 0 -0.489662 -0.335152 0.880748 4 6 0 -0.762701 0.998594 0.352383 5 6 0 -1.935768 1.173652 -0.498428 6 6 0 -2.778518 0.149042 -0.766970 7 1 0 0.909938 -1.627054 1.871200 8 1 0 -3.219645 -1.966201 -0.476547 9 1 0 -1.214997 -2.393786 0.939005 10 6 0 0.678343 -0.620555 1.546282 11 6 0 0.129314 2.021930 0.524711 12 1 0 -2.109812 2.171810 -0.901294 13 1 0 -3.661505 0.279176 -1.388861 14 1 0 0.886629 2.042037 1.300787 15 16 0 2.065454 -0.279636 -0.289407 16 8 0 1.816935 -1.382108 -1.158834 17 8 0 1.767295 1.132235 -0.449053 18 1 0 0.058047 2.949596 -0.030123 19 1 0 1.245050 0.129501 2.085465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574623 0.8107743 0.6888970 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753781729561 -2.212750173536 -0.436842278811 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 -2.698307829055 -2.649194782380 1.023171452202 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 -0.925326456624 -0.633346158919 1.664371646405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.441296843826 1.887069464132 0.665906500453 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.658071519140 2.217881367687 -0.941892671546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250638849422 0.281648769611 -1.449363941680 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.719533546910 -3.074686706391 3.536055120299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.084246564994 -3.715582151593 -0.900543686381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.296011857068 -4.523599937908 1.774461637701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.281882569883 -1.172678705644 2.922050133231 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.244367644564 3.820893846143 0.991559694653 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.986966676400 4.104126310270 -1.703198995006 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 -6.919241522293 0.527566619738 -2.624566462131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.675485387873 3.858890866938 2.458131696310 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 3.903142618767 -0.528435797788 -0.546900855804 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 3.433509852694 -2.611805522196 -2.189878821699 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 3.339703518636 2.139613670853 -0.848586389487 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 0.109693632246 5.573928820151 -0.056925011685 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 2.352803261899 0.244721991572 3.940957873808 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 341.0629172304 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\lem215\Exercise 3\DA_productopt_endo_TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825042208E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01744 0.28017 -0.16937 0.37493 -0.15798 2 1PX 0.00948 0.07614 -0.03873 0.01536 -0.08769 3 1PY 0.00541 0.07247 -0.03901 0.06649 0.07888 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30297 -0.16235 0.15001 -0.36708 6 1PX 0.01454 -0.00724 0.01903 -0.15422 -0.04002 7 1PY 0.01570 0.10459 -0.04557 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01961 9 3 C 1S 0.09723 0.38044 -0.12683 -0.27199 -0.30996 10 1PX 0.03425 -0.03684 0.04713 -0.15043 -0.04022 11 1PY 0.00677 0.03570 0.01150 -0.08260 0.18563 12 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06059 13 4 C 1S 0.06817 0.38380 -0.10975 -0.27890 0.29209 14 1PX 0.02353 -0.01061 0.04869 -0.16611 -0.03748 15 1PY -0.01771 -0.05939 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08855 17 5 C 1S 0.02353 0.30722 -0.15149 0.14489 0.38239 18 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 19 1PY -0.00767 -0.09032 0.05329 -0.10975 0.01349 20 1PZ 0.00674 0.04647 -0.01385 -0.05438 0.01746 21 6 C 1S 0.01504 0.27692 -0.16404 0.36626 0.17673 22 1PX 0.00851 0.09259 -0.04630 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00471 25 7 H 1S 0.03501 0.05693 -0.01692 -0.10553 -0.14018 26 8 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06412 27 9 H 1S 0.01327 0.09188 -0.05034 0.03754 -0.16769 28 10 C 1S 0.09885 0.18262 -0.02670 -0.30869 -0.30687 29 1PX 0.00115 -0.08344 0.03500 0.07196 0.09603 30 1PY 0.01570 0.03645 0.01516 -0.05435 0.02753 31 1PZ -0.04585 -0.04854 0.01272 0.04141 0.04128 32 11 C 1S 0.04406 0.20568 -0.00367 -0.33846 0.31399 33 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08909 34 1PY -0.02947 -0.08543 0.00447 0.08566 -0.03170 35 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04008 36 12 H 1S 0.00664 0.09597 -0.04541 0.03482 0.17744 37 13 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07086 38 14 H 1S 0.02620 0.08192 0.01762 -0.15044 0.09582 39 15 S 1S 0.62512 -0.05900 0.05842 0.03921 -0.00587 40 1PX -0.12198 -0.02338 -0.01396 0.03445 0.01738 41 1PY 0.01081 0.16729 0.42119 0.08141 -0.00054 42 1PZ -0.18346 0.09981 0.09833 -0.05423 -0.04740 43 1D 0 -0.02559 -0.00853 -0.03372 -0.01125 -0.00119 44 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 45 1D-1 0.04961 -0.02977 -0.05369 -0.00610 0.00755 46 1D+2 -0.08189 0.00794 -0.02462 -0.01970 -0.00526 47 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 48 16 O 1S 0.47506 -0.28197 -0.47891 -0.02376 0.05897 49 1PX 0.02957 -0.02666 -0.03269 0.00838 0.00905 50 1PY 0.22481 -0.07529 -0.09054 0.00982 0.01409 51 1PZ 0.14906 -0.05983 -0.10116 -0.01354 -0.00149 52 17 O 1S 0.39513 0.16926 0.59364 0.15445 0.03065 53 1PX 0.02485 -0.01491 0.04288 0.05874 -0.02198 54 1PY -0.23578 -0.03174 -0.17857 -0.06509 0.01467 55 1PZ 0.00746 0.03344 0.04027 -0.03086 0.00264 56 18 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 57 19 H 1S 0.04545 0.07305 0.00801 -0.13946 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30188 0.27570 0.10343 -0.14673 0.19183 2 1PX 0.08464 -0.16802 -0.14114 0.00150 -0.04886 3 1PY -0.14293 0.05061 0.14544 0.10890 -0.12682 4 1PZ 0.09582 -0.12551 -0.13065 -0.02701 0.00519 5 2 C 1S 0.28026 -0.19862 -0.29883 0.04900 -0.12705 6 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18487 7 1PY -0.05310 -0.07509 0.18804 0.06583 -0.06200 8 1PZ -0.08803 -0.06446 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 10 1PX -0.14826 0.22227 -0.01402 -0.04675 0.09432 11 1PY 0.01979 -0.00031 0.30596 -0.10000 0.13131 12 1PZ -0.08518 0.12751 -0.08086 0.02868 0.05402 13 4 C 1S 0.10889 -0.19990 0.21730 -0.14605 0.16046 14 1PX 0.13705 0.17437 0.10162 0.08221 -0.11979 15 1PY 0.14116 0.14449 -0.25720 -0.06326 0.03446 16 1PZ 0.04171 0.06553 0.14593 0.06735 -0.08918 17 5 C 1S -0.30083 -0.17143 -0.28633 -0.07349 0.10648 18 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07632 0.08888 20 1PZ 0.07018 -0.08816 0.08590 -0.08115 0.10135 21 6 C 1S -0.26366 0.30220 0.10913 0.16770 -0.18833 22 1PX -0.03378 -0.11956 -0.06545 -0.05363 0.07108 23 1PY -0.20567 -0.15400 -0.22695 0.06318 -0.09169 24 1PZ 0.03406 -0.03767 0.02127 -0.05288 0.07415 25 7 H 1S -0.14841 0.15592 -0.17932 -0.06041 0.15027 26 8 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11609 -0.07447 -0.25268 0.02460 -0.06669 28 10 C 1S -0.33200 0.31789 -0.16510 -0.09025 0.23976 29 1PX 0.02960 0.09550 -0.07813 -0.16669 0.10618 30 1PY 0.00326 0.02338 0.14303 -0.01676 0.00501 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 32 11 C 1S 0.36728 0.27447 -0.15001 0.12078 -0.20912 33 1PX -0.01727 0.09133 -0.02568 0.14433 -0.10423 34 1PY -0.00273 0.05760 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02348 -0.07159 36 12 H 1S -0.12569 -0.06556 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 38 14 H 1S 0.15463 0.19283 -0.06937 0.12476 -0.16430 39 15 S 1S -0.04023 0.03297 -0.00695 -0.41635 -0.31013 40 1PX 0.01673 -0.03053 -0.00520 -0.01563 -0.02093 41 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02597 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00115 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 48 16 O 1S 0.06568 -0.01845 -0.00129 0.40032 0.31365 49 1PX 0.00669 -0.00848 -0.00029 -0.03162 -0.03586 50 1PY 0.00565 -0.00714 0.00759 -0.14192 -0.15212 51 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11187 52 17 O 1S 0.05732 -0.05197 -0.03152 0.41805 0.29725 53 1PX -0.03521 -0.04908 0.00430 -0.07433 -0.01832 54 1PY 0.03715 0.03395 -0.03244 0.25308 0.15718 55 1PZ 0.00896 0.05784 -0.01114 -0.02186 -0.04155 56 18 H 1S 0.16776 0.13581 -0.17390 0.08565 -0.13452 57 19 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18477 0.01429 -0.02107 2 1PX 0.25917 0.12189 -0.10274 -0.04043 -0.13820 3 1PY 0.22779 -0.24828 -0.12712 -0.01217 -0.11629 4 1PZ 0.11134 0.14846 -0.04242 0.07614 -0.02685 5 2 C 1S -0.00620 0.07845 -0.18115 -0.00659 -0.00804 6 1PX -0.11175 -0.19916 -0.05140 -0.07878 0.04876 7 1PY 0.22486 -0.20048 0.18748 0.05287 -0.05403 8 1PZ -0.12769 -0.07264 -0.10222 0.08093 0.08921 9 3 C 1S -0.10236 -0.02696 0.20187 0.05863 0.02353 10 1PX -0.15140 0.08171 0.16006 -0.10872 -0.12600 11 1PY 0.05269 0.27299 -0.03031 0.07570 0.08706 12 1PZ -0.09881 -0.01193 0.05992 0.20844 -0.02678 13 4 C 1S -0.09190 -0.02706 -0.21227 -0.01082 0.06877 14 1PX -0.11643 0.17190 -0.10944 -0.11268 -0.09371 15 1PY -0.15451 -0.16601 -0.14001 0.01967 -0.13597 16 1PZ -0.02313 0.17011 -0.05930 0.21458 0.02850 17 5 C 1S -0.00557 0.08365 0.17286 0.01086 0.01849 18 1PX -0.00725 -0.23842 -0.00775 -0.08596 0.03999 19 1PY -0.27423 0.02785 0.20116 0.05547 0.01573 20 1PZ 0.07678 -0.16297 -0.07576 0.05893 0.05469 21 6 C 1S -0.03858 -0.03063 -0.19098 -0.01701 -0.01867 22 1PX 0.30359 0.01607 0.14047 -0.04010 -0.10124 23 1PY 0.00764 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1D 0 0.00267 -0.00281 0.00171 0.01162 0.01557 44 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 45 1D-1 0.01245 0.01548 0.00857 -0.01635 0.06066 46 1D+2 0.00075 0.00395 0.00909 -0.03260 -0.01038 47 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 48 16 O 1S 0.00681 0.05619 -0.05057 0.08528 -0.25815 49 1PX 0.00313 -0.04405 -0.01650 0.29477 0.30341 50 1PY -0.02291 -0.05166 0.05079 0.00583 0.20711 51 1PZ 0.04021 0.00127 0.03780 -0.26845 0.35893 52 17 O 1S 0.01548 -0.02771 0.00329 -0.09495 0.27031 53 1PX -0.02266 -0.07670 -0.04006 0.45798 0.05675 54 1PY 0.06262 -0.00537 0.04540 -0.12518 0.48182 55 1PZ 0.09596 0.13691 0.01596 -0.15940 -0.00978 56 18 H 1S 0.07236 -0.22057 0.18062 0.03609 -0.04287 57 19 H 1S 0.18854 0.14152 -0.11889 0.11848 0.02530 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03194 0.05395 -0.04951 0.00717 2 1PX -0.17866 0.23997 0.09813 0.12994 -0.09955 3 1PY -0.04144 0.11257 0.13239 0.02554 0.33998 4 1PZ -0.10191 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0.00823 44 1D+1 -0.01744 0.00050 -0.03382 -0.02079 0.01474 45 1D-1 0.01013 0.00270 0.02947 0.00885 0.02580 46 1D+2 -0.04063 0.00252 -0.05452 -0.01551 0.00855 47 1D-2 -0.00597 0.00169 0.00106 0.00290 0.00701 48 16 O 1S 0.20928 -0.04086 0.06795 0.02766 -0.06068 49 1PX -0.03614 0.02998 0.24969 0.14099 -0.10619 50 1PY -0.37228 0.03606 -0.27042 -0.14035 0.12737 51 1PZ 0.02257 0.05637 0.17386 0.10481 0.08065 52 17 O 1S -0.08591 0.05092 0.05637 0.05409 0.03581 53 1PX 0.12507 -0.02935 0.23425 0.11542 -0.12702 54 1PY -0.12767 0.06867 0.09117 0.10286 0.05870 55 1PZ 0.40024 -0.05095 0.28494 0.05750 0.02351 56 18 H 1S 0.01234 -0.01759 -0.18771 0.29806 -0.17260 57 19 H 1S 0.07342 0.09709 -0.20741 0.17903 0.18920 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 -0.03049 -0.00688 0.01487 0.00819 2 1PX -0.11077 0.28661 -0.07795 -0.02809 -0.05025 3 1PY -0.03926 0.07554 0.01370 0.31418 0.07634 4 1PZ 0.32503 0.08951 0.24442 -0.01789 0.02508 5 2 C 1S 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.058304 2 C -0.243010 3 C 0.191541 4 C -0.141871 5 C -0.079293 6 C -0.209044 7 H 0.173591 8 H 0.142548 9 H 0.161783 10 C -0.529599 11 C -0.101545 12 H 0.143520 13 H 0.153602 14 H 0.151138 15 S 1.191525 16 O -0.621888 17 O -0.645442 18 H 0.147424 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084243 2 C -0.081228 3 C 0.191541 4 C -0.141871 5 C 0.064227 6 C -0.055442 10 C -0.182682 11 C 0.197017 15 S 1.191525 16 O -0.621888 17 O -0.645442 APT charges: 1 1 C 0.092166 2 C -0.377268 3 C 0.421742 4 C -0.389243 5 C 0.002254 6 C -0.388809 7 H 0.226171 8 H 0.172865 9 H 0.181018 10 C -0.820250 11 C 0.035295 12 H 0.161267 13 H 0.194627 14 H 0.133659 15 S 1.084097 16 O -0.584831 17 O -0.518853 18 H 0.187680 19 H 0.186402 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265031 2 C -0.196250 3 C 0.421742 4 C -0.389243 5 C 0.163521 6 C -0.194182 10 C -0.407676 11 C 0.356635 15 S 1.084097 16 O -0.584831 17 O -0.518853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3976 Z= 2.4955 Tot= 2.8928 N-N= 3.410629172304D+02 E-N=-6.107059938093D+02 KE=-3.438854045149D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166876 -0.910246 2 O -1.097430 -1.073319 3 O -1.081545 -0.901487 4 O -1.015897 -1.014813 5 O -0.989765 -1.004421 6 O -0.902935 -0.910541 7 O -0.846319 -0.860949 8 O -0.773030 -0.778208 9 O -0.746389 -0.663239 10 O -0.713355 -0.678524 11 O -0.633001 -0.623532 12 O -0.610603 -0.581178 13 O -0.591273 -0.608801 14 O -0.564091 -0.457028 15 O -0.542226 -0.411848 16 O -0.534580 -0.438537 17 O -0.527143 -0.524046 18 O -0.517158 -0.439402 19 O -0.510291 -0.510922 20 O -0.496219 -0.483936 21 O -0.478660 -0.444152 22 O -0.454122 -0.442671 23 O -0.439602 -0.332746 24 O -0.433486 -0.429631 25 O -0.424431 -0.287698 26 O -0.399858 -0.381541 27 O -0.378279 -0.372104 28 O -0.341874 -0.293103 29 O -0.310621 -0.335647 30 V -0.035467 -0.293182 31 V -0.008134 -0.172458 32 V 0.022674 -0.138756 33 V 0.031842 -0.272280 34 V 0.045120 -0.197339 35 V 0.093211 -0.224275 36 V 0.104194 -0.046667 37 V 0.140924 -0.216703 38 V 0.143111 -0.210926 39 V 0.158657 -0.229722 40 V 0.169284 -0.198196 41 V 0.181690 -0.213867 42 V 0.187317 -0.207650 43 V 0.193707 -0.211954 44 V 0.206815 -0.223421 45 V 0.208170 -0.236792 46 V 0.212834 -0.253307 47 V 0.214352 -0.248320 48 V 0.214707 -0.242291 49 V 0.223195 -0.221079 50 V 0.224977 -0.220836 51 V 0.226758 -0.233530 52 V 0.233130 -0.242228 53 V 0.284576 -0.064572 54 V 0.294013 -0.120918 55 V 0.300054 -0.096020 56 V 0.305204 -0.103163 57 V 0.335982 -0.038829 Total kinetic energy from orbitals=-3.438854045149D+01 Exact polarizability: 132.255 0.516 127.163 18.908 -2.748 59.996 Approx polarizability: 99.467 5.279 124.267 19.030 1.583 50.911 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 --- -333.4648 -1.4617 -0.7523 -0.1690 0.0384 0.8198 Low frequencies --- 1.8569 63.4697 84.1225 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2332913 16.0829390 44.7121581 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 -- -333.4648 63.4697 84.1225 Red. masses -- 7.0652 7.4398 5.2919 Frc consts -- 0.4629 0.0177 0.0221 IR Inten -- 32.7114 1.6154 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1351 176.7668 224.0113 Red. masses -- 6.5556 8.9277 4.8682 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6402 1.3604 19.2286 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6880 295.1858 304.7137 Red. masses -- 3.9086 14.1889 9.0963 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1967 60.1162 71.1568 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 17 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.7761 420.3136 434.7281 Red. masses -- 2.7516 2.6372 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2641 2.7056 9.3389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0456 490.0942 558.0271 Red. masses -- 2.8206 4.8934 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1154 0.6696 1.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.8405 711.0909 747.8025 Red. masses -- 1.1920 2.2626 1.1285 Frc consts -- 0.3469 0.6741 0.3718 IR Inten -- 23.5896 0.2251 5.8824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5974 821.9247 853.9940 Red. masses -- 1.2638 5.8125 2.9233 Frc consts -- 0.4917 2.3135 1.2561 IR Inten -- 41.5253 3.1834 32.6010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.12 0.02 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 22 23 24 A A A Frequencies -- 894.0959 898.2685 948.7392 Red. masses -- 2.8619 1.9821 1.5131 Frc consts -- 1.3480 0.9423 0.8024 IR Inten -- 59.1218 44.3411 4.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.03 0.02 0.07 -0.04 -0.02 0.02 2 6 0.07 0.05 -0.08 -0.04 0.08 0.08 -0.01 -0.08 -0.02 3 6 -0.03 0.04 0.01 0.04 -0.01 -0.09 0.02 0.02 0.00 4 6 0.04 -0.06 -0.05 -0.03 0.00 0.05 0.02 -0.01 0.00 5 6 0.02 -0.05 0.11 0.06 -0.03 -0.05 -0.03 0.04 -0.08 6 6 -0.02 0.02 0.07 0.05 -0.02 -0.05 -0.05 0.02 0.00 7 1 -0.03 -0.02 -0.30 0.09 0.01 -0.10 -0.28 -0.07 -0.16 8 1 -0.03 0.02 0.17 0.26 -0.12 -0.30 0.03 -0.02 -0.17 9 1 -0.19 0.19 0.42 0.35 -0.06 -0.46 -0.10 -0.04 0.11 10 6 -0.07 0.05 -0.05 -0.04 0.00 -0.01 0.04 0.09 0.02 11 6 -0.05 -0.06 0.00 -0.01 -0.05 0.01 0.07 -0.04 0.09 12 1 0.31 -0.12 -0.20 -0.23 0.10 0.41 -0.16 0.09 0.12 13 1 0.26 -0.01 -0.33 -0.15 0.08 0.25 0.04 -0.12 -0.15 14 1 -0.01 -0.10 -0.04 0.10 0.00 -0.11 0.22 0.48 -0.12 15 16 -0.04 0.04 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 16 8 0.02 0.13 0.09 0.01 0.08 0.05 0.00 0.00 0.00 17 8 0.01 -0.20 0.02 0.01 -0.12 0.02 0.00 -0.01 0.00 18 1 0.08 -0.15 -0.16 0.01 -0.14 -0.15 -0.32 -0.21 -0.22 19 1 0.20 -0.02 -0.25 -0.10 0.07 -0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9906 962.0418 985.2736 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9147 2.9374 2.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4714 1054.7735 1106.1963 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2608 6.1928 5.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 -0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 0.08 0.00 -0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 -0.01 -0.01 0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 -0.03 -0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 -0.04 0.02 0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 -0.50 0.29 0.47 0.02 0.05 0.00 15 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 0.01 0.04 0.03 0.00 0.00 0.00 17 8 0.02 -0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 -0.43 0.23 0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 0.05 0.01 -0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2152 1185.7696 1194.5103 Red. masses -- 1.3588 13.5015 1.0618 Frc consts -- 1.0907 11.1849 0.8927 IR Inten -- 6.2901 185.3391 2.8661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7788 1307.3466 1322.7595 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4722 20.4039 25.6508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2580 1382.5832 1446.7132 Red. masses -- 1.8924 1.9371 6.5337 Frc consts -- 2.0600 2.1817 8.0570 IR Inten -- 5.7098 10.9740 22.7828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 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 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2721 1650.1494 1661.8680 Red. masses -- 8.4150 9.6652 9.8384 Frc consts -- 12.3032 15.5062 16.0091 IR Inten -- 116.1798 76.1313 9.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5572 2708.0687 2717.0938 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7625 IR Inten -- 37.1631 39.7812 50.7786 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 -0.01 0.00 -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 0.00 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 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 46 47 48 A A A Frequencies -- 2744.2742 2747.3620 2756.1451 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8607 53.2134 80.6462 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7915 2765.5209 2775.9021 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7552 4.8364 4.7822 IR Inten -- 212.3297 203.1280 125.3455 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 1088.858072225.947692619.75495 X 0.99948 0.01443 0.02897 Y -0.01347 0.99935 -0.03329 Z -0.02944 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65746 0.81077 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.9 (Joules/Mol) 82.82956 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.03 165.65 254.33 322.30 (Kelvin) 349.17 424.71 438.41 501.81 604.74 625.48 644.64 705.14 802.88 1011.23 1023.10 1075.92 1169.15 1182.56 1228.71 1286.40 1292.41 1365.02 1379.77 1384.16 1417.59 1492.69 1517.58 1591.57 1679.36 1706.06 1718.63 1831.24 1880.98 1903.15 1955.67 1989.23 2081.50 2266.46 2374.19 2391.05 2497.08 3896.30 3909.29 3948.39 3952.84 3965.47 3973.60 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721447D-44 -44.141796 -101.640241 Total V=0 0.373782D+17 16.572618 38.159863 Vib (Bot) 0.934265D-58 -58.029530 -133.617930 Vib (Bot) 1 0.325222D+01 0.512179 1.179337 Vib (Bot) 2 0.244654D+01 0.388552 0.894673 Vib (Bot) 3 0.177690D+01 0.249662 0.574869 Vib (Bot) 4 0.113750D+01 0.055953 0.128836 Vib (Bot) 5 0.881512D+00 -0.054772 -0.126117 Vib (Bot) 6 0.806960D+00 -0.093148 -0.214481 Vib (Bot) 7 0.645996D+00 -0.189770 -0.436962 Vib (Bot) 8 0.622451D+00 -0.205895 -0.474091 Vib (Bot) 9 0.529411D+00 -0.276207 -0.635990 Vib (Bot) 10 0.417658D+00 -0.379179 -0.873092 Vib (Bot) 11 0.399317D+00 -0.398682 -0.918000 Vib (Bot) 12 0.383352D+00 -0.416403 -0.958803 Vib (Bot) 13 0.338287D+00 -0.470715 -1.083862 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276342 Vib (V=0) 0.484043D+03 2.684884 6.182174 Vib (V=0) 1 0.379043D+01 0.578688 1.332479 Vib (V=0) 2 0.299711D+01 0.476702 1.097647 Vib (V=0) 3 0.234590D+01 0.370310 0.852671 Vib (V=0) 4 0.174254D+01 0.241184 0.555346 Vib (V=0) 5 0.151344D+01 0.179965 0.414386 Vib (V=0) 6 0.144931D+01 0.161161 0.371086 Vib (V=0) 7 0.131689D+01 0.119550 0.275274 Vib (V=0) 8 0.129840D+01 0.113409 0.261134 Vib (V=0) 9 0.122820D+01 0.089269 0.205550 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113989D+01 0.056861 0.130928 Vib (V=0) 12 0.113005D+01 0.053096 0.122259 Vib (V=0) 13 0.110369D+01 0.042846 0.098656 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902028D+06 5.955220 13.712400 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000406 0.000000871 0.000000657 2 6 -0.000000923 -0.000000278 -0.000000238 3 6 0.000005267 0.000000087 0.000001297 4 6 0.000005998 -0.000005616 -0.000001082 5 6 -0.000001063 0.000000809 -0.000001741 6 6 0.000000519 -0.000001317 -0.000000052 7 1 0.000000057 0.000000291 -0.000000037 8 1 -0.000000009 0.000000061 -0.000000060 9 1 -0.000000026 -0.000000010 -0.000000109 10 6 -0.000000016 0.000003766 -0.000001263 11 6 -0.000009509 0.000001547 0.000001869 12 1 -0.000000023 -0.000000057 -0.000000049 13 1 -0.000000118 -0.000000051 0.000000035 14 1 0.000000822 -0.000001069 -0.000000260 15 16 -0.000002164 -0.000004548 0.000000904 16 8 -0.000000752 0.000000362 0.000000347 17 8 -0.000002989 0.000002875 0.000000761 18 1 0.000004250 0.000002984 -0.000000949 19 1 0.000000273 -0.000000708 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009509 RMS 0.000002273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012202 RMS 0.000002406 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 --- -0.03909 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06439 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24027 0.26150 0.26251 0.26430 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40346 0.41841 0.44153 0.46894 Eigenvalues --- 0.49350 0.60787 0.64173 0.67703 0.70873 Eigenvalues --- 0.89973 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70899 0.30535 -0.29622 -0.25695 0.23906 R18 R20 A27 R7 D17 1 -0.17508 0.14833 -0.13240 0.12580 -0.11686 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R7 2.59700 0.00000 0.00000 0.00001 0.00001 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58596 0.00001 0.00000 0.00002 0.00002 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97416 0.00001 0.00000 -0.00003 -0.00003 3.97413 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 4.08166 0.00000 0.00000 -0.00013 -0.00013 4.08153 R19 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R20 2.74353 0.00000 0.00000 0.00002 0.00002 2.74355 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A20 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A23 1.70422 0.00001 0.00000 0.00006 0.00006 1.70428 A24 2.13295 0.00000 0.00000 -0.00003 -0.00003 2.13293 A25 1.97857 0.00000 0.00000 0.00002 0.00002 1.97860 A26 1.74809 0.00000 0.00000 0.00010 0.00010 1.74819 A27 2.27716 0.00000 0.00000 -0.00002 -0.00002 2.27715 A28 2.11818 0.00001 0.00000 -0.00001 -0.00001 2.11817 A29 1.98699 0.00000 0.00000 -0.00001 -0.00001 1.98698 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00001 0.00001 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00157 0.00000 0.00000 0.00002 0.00002 -0.00155 D6 3.13265 0.00000 0.00000 0.00002 0.00002 3.13267 D7 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13795 D8 -0.00375 0.00000 0.00000 0.00002 0.00002 -0.00373 D9 -0.00301 0.00000 0.00000 -0.00005 -0.00005 -0.00306 D10 -3.02140 0.00000 0.00000 -0.00005 -0.00005 -3.02145 D11 3.14004 0.00000 0.00000 -0.00004 -0.00004 3.14000 D12 0.12165 0.00000 0.00000 -0.00005 -0.00005 0.12161 D13 -0.02048 0.00000 0.00000 0.00007 0.00007 -0.02041 D14 -3.03851 0.00000 0.00000 0.00006 0.00006 -3.03844 D15 2.99642 0.00000 0.00000 0.00007 0.00007 2.99649 D16 -0.02161 0.00000 0.00000 0.00007 0.00007 -0.02154 D17 -0.04714 0.00000 0.00000 -0.00002 -0.00002 -0.04716 D18 -2.79866 0.00000 0.00000 0.00004 0.00004 -2.79862 D19 -3.06050 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D20 0.47116 0.00000 0.00000 0.00003 0.00003 0.47120 D21 0.03417 0.00000 0.00000 -0.00005 -0.00005 0.03413 D22 -3.11814 0.00000 0.00000 -0.00004 -0.00004 -3.11818 D23 3.05289 0.00000 0.00000 -0.00005 -0.00005 3.05284 D24 -0.09942 0.00000 0.00000 -0.00004 -0.00004 -0.09946 D25 -0.37585 0.00000 0.00000 -0.00005 -0.00005 -0.37590 D26 1.03569 0.00000 0.00000 -0.00007 -0.00007 1.03562 D27 2.90580 0.00001 0.00000 0.00008 0.00008 2.90588 D28 2.89229 0.00000 0.00000 -0.00005 -0.00005 2.89224 D29 -1.97936 0.00000 0.00000 -0.00007 -0.00007 -1.97943 D30 -0.10924 0.00000 0.00000 0.00008 0.00008 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12591 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69729 0.00000 0.00000 0.00001 0.00001 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 1.78152 0.00000 0.00000 0.00003 0.00003 1.78155 D38 2.34448 0.00000 0.00000 0.00004 0.00004 2.34451 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.064270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,17) 2.103 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6007 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0385 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5733 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.449 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5872 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0342 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9638 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3501 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3449 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7958 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4721 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9974 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6447 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2092 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3639 -DE/DX = 0.0 ! ! A26 A(17,11,18) 100.1583 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4719 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.3627 -DE/DX = 0.0 ! ! A29 A(14,17,15) 113.8461 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8432 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.244 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4466 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0898 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4875 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7921 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2148 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1727 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1135 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.911 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9702 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1734 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0937 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2382 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7009 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3516 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3537 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9957 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.958 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6561 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9176 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6965 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5348 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 59.3405 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4903 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7158 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -113.4088 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2591 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3383 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1017 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3027 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) -39.952 -DE/DX = 0.0 ! ! D36 D(18,11,17,15) -164.7305 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 102.0735 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:16:04 2018.