Entering Link 1 = C:\G09W\l1.exe PID= 11308. 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 15-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Ch elotropic\second_chelo_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06145 0.81185 1.35673 C -1.24737 0.17326 0.74261 C -1.24609 0.16297 -0.74481 C -0.05788 0.79092 -1.36586 C 0.64051 1.78045 -0.73144 C 0.63895 1.79113 0.709 H 1.32175 2.45873 1.23162 H 0.07898 0.60905 -2.43458 H 1.32399 2.44055 -1.26263 H 0.07356 0.64559 2.42827 S 1.12285 -0.78591 0.0051 O 0.58467 -2.10603 0.01044 O 2.50934 -0.43525 0.00588 C -2.23402 -0.34719 -1.49319 C -2.23563 -0.32863 1.4961 H -3.124 -0.79857 -1.07733 H -2.22326 -0.35254 -2.57333 H -3.12382 -0.78769 1.08481 H -2.22705 -0.31876 2.57622 Add virtual bond connecting atoms S11 and C1 Dist= 4.54D+00. Add virtual bond connecting atoms S11 and C4 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4803 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3671 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.4046 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.3403 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4805 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3403 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3673 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0927 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.4 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4405 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4256 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.4301 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0802 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0811 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5254 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.1135 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 82.804 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 120.6823 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 87.5536 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 112.9073 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6542 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 121.2678 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 124.071 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.6598 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 124.0811 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 121.2518 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.485 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.1173 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 82.9088 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 120.6844 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 87.6591 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 112.8137 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 117.9567 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 122.2182 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 118.9553 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 117.97 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 122.2192 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 118.9431 calculate D2E/DX2 analytically ! ! A25 A(1,11,4) 69.0372 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 115.2929 calculate D2E/DX2 analytically ! ! A27 A(1,11,13) 108.3156 calculate D2E/DX2 analytically ! ! A28 A(4,11,12) 115.1387 calculate D2E/DX2 analytically ! ! A29 A(4,11,13) 108.4315 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 126.3721 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 123.4317 calculate D2E/DX2 analytically ! ! A32 A(3,14,17) 123.5655 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 113.0026 calculate D2E/DX2 analytically ! ! A34 A(2,15,18) 123.4308 calculate D2E/DX2 analytically ! ! A35 A(2,15,19) 123.5639 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 113.0051 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 27.4692 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -151.607 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -167.2082 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,15) 13.7156 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -55.1813 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,15) 125.7425 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -28.3724 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 162.4116 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) 166.9676 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,7) -2.2484 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,5) 51.6482 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,7) -117.5678 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,4) 64.9349 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -43.8559 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,13) 168.2218 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,4) -57.2669 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) -166.0577 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,13) 46.02 calculate D2E/DX2 analytically ! ! D19 D(10,1,11,4) -179.707 calculate D2E/DX2 analytically ! ! D20 D(10,1,11,12) 71.5022 calculate D2E/DX2 analytically ! ! D21 D(10,1,11,13) -76.4201 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 0.1038 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,14) -178.927 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,4) 179.1505 calculate D2E/DX2 analytically ! ! D25 D(15,2,3,14) 0.1197 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,18) 178.9856 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,19) -1.1545 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,18) -0.0008 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,19) 179.8591 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -27.6543 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,8) 167.1693 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,11) 55.1965 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) 151.4067 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,8) -13.7697 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -125.7425 calculate D2E/DX2 analytically ! ! D36 D(2,3,14,16) 0.0104 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,17) -179.8357 calculate D2E/DX2 analytically ! ! D38 D(4,3,14,16) -178.9592 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,17) 1.1946 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 28.4897 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,9) -162.3061 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,6) -167.0032 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,9) 2.2009 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,6) -51.7272 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,9) 117.4769 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,1) -64.8786 calculate D2E/DX2 analytically ! ! D47 D(3,4,11,12) 44.1243 calculate D2E/DX2 analytically ! ! D48 D(3,4,11,13) -168.0015 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,1) 57.2502 calculate D2E/DX2 analytically ! ! D50 D(5,4,11,12) 166.2531 calculate D2E/DX2 analytically ! ! D51 D(5,4,11,13) -45.8726 calculate D2E/DX2 analytically ! ! D52 D(8,4,11,1) 179.7221 calculate D2E/DX2 analytically ! ! D53 D(8,4,11,12) -71.275 calculate D2E/DX2 analytically ! ! D54 D(8,4,11,13) 76.5992 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -0.0455 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) 169.533 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,1) -169.6112 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,7) -0.0327 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061453 0.811850 1.356727 2 6 0 -1.247367 0.173255 0.742612 3 6 0 -1.246090 0.162965 -0.744810 4 6 0 -0.057875 0.790915 -1.365857 5 6 0 0.640506 1.780450 -0.731440 6 6 0 0.638950 1.791125 0.709003 7 1 0 1.321754 2.458725 1.231624 8 1 0 0.078979 0.609054 -2.434577 9 1 0 1.323988 2.440550 -1.262627 10 1 0 0.073556 0.645587 2.428269 11 16 0 1.122851 -0.785908 0.005097 12 8 0 0.584670 -2.106033 0.010443 13 8 0 2.509342 -0.435250 0.005876 14 6 0 -2.234015 -0.347191 -1.493190 15 6 0 -2.235634 -0.328631 1.496095 16 1 0 -3.123996 -0.798566 -1.077332 17 1 0 -2.223259 -0.352541 -2.573329 18 1 0 -3.123822 -0.787688 1.084814 19 1 0 -2.227047 -0.318761 2.576222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480315 0.000000 3 C 2.498174 1.487458 0.000000 4 C 2.722667 2.498407 1.480498 0.000000 5 C 2.406527 2.884436 2.485092 1.367260 0.000000 6 C 1.367147 2.485322 2.884069 2.406456 1.440483 7 H 2.154323 3.473167 3.971225 3.381105 2.185812 8 H 3.799320 3.470395 2.193198 1.092687 2.141998 9 H 3.381291 3.971584 3.472870 2.154413 1.088595 10 H 1.092737 2.193029 3.470277 3.799182 3.404865 11 S 2.404643 2.661176 2.659812 2.400000 2.713178 12 O 3.277804 3.014562 3.011717 3.270990 3.957052 13 O 3.160545 3.876328 3.876166 3.158439 2.990904 14 C 3.766355 2.498629 1.340271 2.459082 3.656500 15 C 2.459102 1.340260 2.498503 3.766535 4.205035 16 H 4.230514 2.788973 2.135800 3.465659 4.576291 17 H 4.634064 3.496325 2.136372 2.730269 4.017879 18 H 3.465626 2.135790 2.788753 4.230580 4.905535 19 H 2.730430 2.136347 3.496225 4.634293 4.854912 6 7 8 9 10 6 C 0.000000 7 H 1.088597 0.000000 8 H 3.404843 4.290315 0.000000 9 H 2.185945 2.494318 2.505572 0.000000 10 H 2.141916 2.505479 4.862986 4.290476 0.000000 11 S 2.714911 3.474417 2.997932 3.472407 3.003658 12 O 3.959643 4.782425 3.688569 4.778987 3.698450 13 O 2.991571 3.359749 3.599034 3.359225 3.601284 14 C 4.204281 5.285950 2.674052 4.525930 4.657073 15 C 3.657337 4.527064 4.656916 5.286759 2.674025 16 H 4.904820 5.975443 3.752673 5.505522 4.959754 17 H 4.853993 5.911683 2.498843 4.701304 5.593532 18 H 4.577113 5.506714 4.959328 5.976204 3.752649 19 H 4.018963 4.702804 5.593452 5.912733 2.498926 11 12 13 14 15 11 S 0.000000 12 O 1.425622 0.000000 13 O 1.430146 2.548705 0.000000 14 C 3.702146 3.646837 4.975378 0.000000 15 C 3.702918 3.649717 4.974627 2.989343 0.000000 16 H 4.382639 4.080065 5.748029 1.081084 2.762707 17 H 4.246474 4.199414 5.390422 1.080206 4.069513 18 H 4.381783 4.079855 5.746378 2.762589 1.081094 19 H 4.248615 4.205153 5.390142 4.069517 1.080206 16 17 18 19 16 H 0.000000 17 H 1.802296 0.000000 18 H 2.162173 3.792410 0.000000 19 H 3.792517 5.149663 1.802331 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061453 0.811850 -1.356727 2 6 0 1.247367 0.173255 -0.742612 3 6 0 1.246090 0.162965 0.744810 4 6 0 0.057875 0.790915 1.365857 5 6 0 -0.640506 1.780450 0.731440 6 6 0 -0.638950 1.791125 -0.709003 7 1 0 -1.321754 2.458725 -1.231624 8 1 0 -0.078979 0.609054 2.434577 9 1 0 -1.323988 2.440550 1.262627 10 1 0 -0.073556 0.645587 -2.428269 11 16 0 -1.122851 -0.785908 -0.005097 12 8 0 -0.584670 -2.106033 -0.010443 13 8 0 -2.509342 -0.435250 -0.005876 14 6 0 2.234015 -0.347191 1.493190 15 6 0 2.235634 -0.328631 -1.496095 16 1 0 3.123996 -0.798565 1.077332 17 1 0 2.223259 -0.352541 2.573329 18 1 0 3.123822 -0.787687 -1.084814 19 1 0 2.227047 -0.318761 -2.576222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161704 1.0065067 0.9192135 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.116128995777 1.534174268063 -2.563842295298 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 2.357181893056 0.327405017018 -1.403333131201 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 2.354768716331 0.307959734670 1.407487092828 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 0.109367562889 1.494612850237 2.581095838478 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 -1.210381604615 3.364562758410 1.382221454431 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 -1.207441194432 3.384735585415 -1.339821325601 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 -2.497753986992 4.646316516366 -2.327431886896 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 -0.149248954613 1.150945318811 4.600683951216 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 -2.501975628908 4.611970743131 2.386019409780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.139000982387 1.219982685493 -4.588763215183 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 S11 Shell 11 SPD 6 bf 29 - 37 -2.121880671556 -1.485151186795 -0.009631762306 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 O12 Shell 12 SP 6 bf 38 - 41 -1.104865516586 -3.979825712459 -0.019734238212 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 O13 Shell 13 SP 6 bf 42 - 45 -4.741969068139 -0.822504078413 -0.011103858964 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 C14 Shell 14 SP 6 bf 46 - 49 4.221676582013 -0.656095049840 2.821720336157 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 C15 Shell 15 SP 6 bf 50 - 53 4.224736042224 -0.621021732255 -2.827209646986 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 H16 Shell 16 S 6 bf 54 - 54 5.903497091074 -1.509069876294 2.035862605987 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 H17 Shell 17 S 6 bf 55 - 55 4.201350689572 -0.666205088358 4.862887231606 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 H18 Shell 18 S 6 bf 56 - 56 5.903168274977 -1.488513435481 -2.050001193327 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 4.208508960519 -0.602370138284 -4.868353865722 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 346.2533861950 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) = 0.131509746093E-01 A.U. after 21 cycles NFock= 20 Conv=0.70D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.52D-03 Max=2.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=5.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.20D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.58D-08 Max=4.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.45D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.69D-09 Max=3.34D-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 -- -1.18142 -1.11755 -1.09041 -1.02364 -1.00160 Alpha occ. eigenvalues -- -0.91223 -0.85783 -0.77843 -0.73460 -0.73217 Alpha occ. eigenvalues -- -0.64364 -0.61594 -0.61074 -0.56892 -0.55287 Alpha occ. eigenvalues -- -0.54626 -0.53940 -0.53306 -0.51992 -0.50176 Alpha occ. eigenvalues -- -0.47223 -0.46513 -0.44089 -0.43363 -0.43184 Alpha occ. eigenvalues -- -0.40875 -0.40342 -0.33636 -0.33187 Alpha virt. eigenvalues -- -0.04571 -0.01594 0.01379 0.02886 0.04431 Alpha virt. eigenvalues -- 0.07176 0.09759 0.12418 0.12708 0.14013 Alpha virt. eigenvalues -- 0.14924 0.16560 0.17885 0.18650 0.19746 Alpha virt. eigenvalues -- 0.19927 0.20361 0.20600 0.20806 0.20960 Alpha virt. eigenvalues -- 0.21613 0.21746 0.22912 0.28713 0.29264 Alpha virt. eigenvalues -- 0.29895 0.30093 0.33731 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18142 -1.11755 -1.09041 -1.02364 -1.00160 1 1 C 1S 0.09400 0.34708 -0.00687 -0.10203 0.37185 2 1PX -0.01233 0.01646 -0.04110 0.13021 0.05005 3 1PY -0.01143 0.02988 0.02826 -0.11494 -0.00623 4 1PZ 0.03924 0.11816 0.00084 -0.04611 -0.00902 5 2 C 1S 0.07766 0.35088 -0.10604 0.32829 0.30759 6 1PX -0.03298 -0.05868 -0.00904 0.14922 -0.00096 7 1PY 0.00300 0.03794 0.01988 -0.08290 0.00462 8 1PZ 0.01496 0.04661 -0.01486 0.01473 -0.20555 9 3 C 1S 0.07783 0.35098 -0.10633 0.32739 -0.30812 10 1PX -0.03308 -0.05865 -0.00898 0.14937 0.00085 11 1PY 0.00319 0.03858 0.01968 -0.08251 -0.00155 12 1PZ -0.01486 -0.04610 0.01493 -0.01620 -0.20566 13 4 C 1S 0.09449 0.34728 -0.00720 -0.10306 -0.37135 14 1PX -0.01237 0.01681 -0.04121 0.12994 -0.05045 15 1PY -0.01101 0.03180 0.02841 -0.11548 0.00656 16 1PZ -0.03950 -0.11765 -0.00051 0.04466 -0.00929 17 5 C 1S 0.08342 0.34331 0.05681 -0.33395 -0.16465 18 1PX 0.01124 0.06942 -0.01413 -0.00155 -0.04971 19 1PY -0.03806 -0.09637 -0.00826 0.02622 0.06727 20 1PZ -0.01684 -0.06013 -0.01417 0.06577 -0.11353 21 6 C 1S 0.08324 0.34321 0.05687 -0.33358 0.16588 22 1PX 0.01120 0.06930 -0.01411 -0.00131 0.05004 23 1PY -0.03816 -0.09717 -0.00851 0.02698 -0.06562 24 1PZ 0.01641 0.05890 0.01397 -0.06563 -0.11417 25 7 H 1S 0.02229 0.09832 0.02397 -0.12720 0.06751 26 8 H 1S 0.02919 0.10444 -0.00406 -0.02127 -0.17261 27 9 H 1S 0.02235 0.09835 0.02396 -0.12734 -0.06705 28 10 H 1S 0.02897 0.10436 -0.00389 -0.02080 0.17271 29 11 S 1S 0.62999 -0.06246 0.00912 -0.00462 -0.00007 30 1PX -0.13111 0.08450 -0.36219 -0.08044 0.00007 31 1PY -0.15482 0.15418 0.30330 0.02326 -0.00007 32 1PZ -0.00082 0.00108 0.00080 -0.00026 -0.06015 33 1D 0 -0.06474 0.01560 -0.00088 -0.00208 -0.00009 34 1D+1 -0.00010 0.00011 0.00021 0.00003 -0.00460 35 1D-1 0.00039 -0.00006 -0.00039 -0.00014 -0.00519 36 1D+2 0.00782 0.00217 0.08793 0.02694 -0.00010 37 1D-2 -0.06763 0.02628 0.01094 -0.00095 -0.00003 38 12 O 1S 0.43125 -0.17777 -0.56117 -0.11051 0.00067 39 1PX -0.12001 0.05116 0.03861 0.00621 -0.00010 40 1PY 0.22803 -0.05327 -0.17227 -0.02822 0.00017 41 1PZ 0.00091 -0.00013 -0.00076 -0.00017 -0.01485 42 13 O 1S 0.42130 -0.09545 0.57983 0.16009 -0.00020 43 1PX 0.24023 -0.03184 0.18563 0.03555 -0.00004 44 1PY -0.08536 0.04163 -0.01923 -0.01836 0.00004 45 1PZ 0.00005 0.00018 0.00025 -0.00008 -0.01405 46 14 C 1S 0.02157 0.14860 -0.06902 0.33896 -0.31305 47 1PX -0.01537 -0.06762 0.02319 -0.06404 0.09887 48 1PY 0.00517 0.03670 -0.00784 0.03246 -0.05137 49 1PZ -0.00956 -0.05290 0.02309 -0.08885 0.01353 50 15 C 1S 0.02150 0.14853 -0.06884 0.33984 0.31223 51 1PX -0.01532 -0.06761 0.02311 -0.06441 -0.09869 52 1PY 0.00504 0.03607 -0.00754 0.03156 0.05133 53 1PZ 0.00961 0.05328 -0.02314 0.08922 0.01387 54 16 H 1S 0.00625 0.05033 -0.02706 0.14730 -0.09365 55 17 H 1S 0.00703 0.04860 -0.02185 0.11510 -0.14007 56 18 H 1S 0.00624 0.05032 -0.02702 0.14756 0.09327 57 19 H 1S 0.00699 0.04857 -0.02177 0.11548 0.13978 6 7 8 9 10 O O O O O Eigenvalues -- -0.91223 -0.85783 -0.77843 -0.73460 -0.73217 1 1 C 1S 0.29419 -0.19871 0.27712 -0.07005 -0.14142 2 1PX -0.13220 -0.10660 -0.05401 -0.07362 -0.20484 3 1PY 0.12618 0.11808 0.00670 -0.05423 0.20559 4 1PZ 0.00574 -0.01412 -0.20888 0.04241 0.02197 5 2 C 1S -0.13962 -0.13779 -0.22313 -0.06211 -0.18976 6 1PX -0.14684 0.23061 -0.03302 0.00157 0.15566 7 1PY 0.08183 -0.09802 0.01328 -0.06254 -0.06437 8 1PZ 0.09567 -0.08099 -0.30837 0.00835 0.10366 9 3 C 1S 0.13977 -0.13779 -0.22318 -0.05367 0.19241 10 1PX 0.14703 0.23049 -0.03359 -0.00549 -0.15587 11 1PY -0.08276 -0.09870 0.00892 -0.05963 0.06502 12 1PZ 0.09475 0.08003 0.30844 -0.00463 0.10433 13 4 C 1S -0.29423 -0.19845 0.27707 -0.06378 0.14431 14 1PX 0.13221 -0.10668 -0.05435 -0.06448 0.20783 15 1PY -0.12604 0.11805 0.00346 -0.06366 -0.20323 16 1PZ 0.00406 0.01565 0.20890 -0.04267 0.02124 17 5 C 1S -0.28347 0.30120 -0.08869 -0.02089 -0.25216 18 1PX -0.03453 -0.11555 0.05524 -0.04811 0.06582 19 1PY 0.07226 0.13745 -0.10310 -0.02957 -0.04964 20 1PZ -0.18580 -0.12153 0.19852 -0.04550 -0.15464 21 6 C 1S 0.28383 0.30087 -0.08841 -0.00878 0.25279 22 1PX 0.03506 -0.11590 0.05571 -0.05100 -0.06328 23 1PY -0.06932 0.13564 -0.10009 -0.02773 0.05325 24 1PZ -0.18670 0.12354 -0.20009 0.03748 -0.15583 25 7 H 1S 0.14028 0.19022 -0.04041 -0.00697 0.20418 26 8 H 1S -0.12585 -0.08105 0.25172 -0.04298 0.08306 27 9 H 1S -0.14013 0.19039 -0.04058 -0.01666 -0.20368 28 10 H 1S 0.12577 -0.08115 0.25169 -0.04655 -0.08111 29 11 S 1S -0.00025 -0.08007 0.00872 0.51149 -0.01166 30 1PX -0.00016 -0.05669 -0.00667 0.06547 -0.00130 31 1PY -0.00005 -0.06050 0.00187 0.08119 -0.00193 32 1PZ -0.04773 -0.00049 0.00043 0.00172 0.04692 33 1D 0 -0.00009 -0.00517 0.00568 0.01141 -0.00023 34 1D+1 -0.00170 -0.00008 0.00001 0.00013 0.00537 35 1D-1 -0.00599 0.00006 -0.00001 -0.00005 0.00032 36 1D+2 -0.00001 -0.00878 -0.00498 -0.00226 0.00011 37 1D-2 -0.00003 -0.01155 0.00125 0.00825 -0.00019 38 12 O 1S 0.00030 0.10239 0.00404 -0.49082 0.01105 39 1PX -0.00004 -0.01775 -0.00877 -0.08130 0.00202 40 1PY 0.00001 -0.02288 -0.00378 0.26540 -0.00614 41 1PZ -0.01016 -0.00019 0.00016 0.00170 0.02295 42 13 O 1S 0.00032 0.03363 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0.99357 25 7 H 1S 0.83999 26 8 H 1S 0.83994 27 9 H 1S 0.83999 28 10 H 1S 0.83998 29 11 S 1S 1.84285 30 1PX 0.81693 31 1PY 0.83175 32 1PZ 0.75846 33 1D 0 0.07022 34 1D+1 0.05304 35 1D-1 0.04508 36 1D+2 0.11109 37 1D-2 0.20077 38 12 O 1S 1.87501 39 1PX 1.63500 40 1PY 1.51110 41 1PZ 1.61030 42 13 O 1S 1.87681 43 1PX 1.46312 44 1PY 1.68466 45 1PZ 1.62226 46 14 C 1S 1.12270 47 1PX 1.06868 48 1PY 1.03396 49 1PZ 1.11597 50 15 C 1S 1.12270 51 1PX 1.06840 52 1PY 1.03479 53 1PZ 1.11542 54 16 H 1S 0.83640 55 17 H 1S 0.84055 56 18 H 1S 0.83638 57 19 H 1S 0.84056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.959654 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.959504 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.204887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133287 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133127 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.839990 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839941 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839990 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839979 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.730189 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631412 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.646845 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.341314 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.341310 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836397 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836384 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.840565 Mulliken charges: 1 1 C -0.204670 2 C 0.040346 3 C 0.040496 4 C -0.204887 5 C -0.133287 6 C -0.133127 7 H 0.160010 8 H 0.160059 9 H 0.160010 10 H 0.160021 11 S 1.269811 12 O -0.631412 13 O -0.646845 14 C -0.341314 15 C -0.341310 16 H 0.163603 17 H 0.159446 18 H 0.163616 19 H 0.159435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044649 2 C 0.040346 3 C 0.040496 4 C -0.044828 5 C 0.026723 6 C 0.026883 11 S 1.269811 12 O -0.631412 13 O -0.646845 14 C -0.018266 15 C -0.018258 APT charges: 1 1 C -0.204670 2 C 0.040346 3 C 0.040496 4 C -0.204887 5 C -0.133287 6 C -0.133127 7 H 0.160010 8 H 0.160059 9 H 0.160010 10 H 0.160021 11 S 1.269811 12 O -0.631412 13 O -0.646845 14 C -0.341314 15 C -0.341310 16 H 0.163603 17 H 0.159446 18 H 0.163616 19 H 0.159435 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044649 2 C 0.040346 3 C 0.040496 4 C -0.044828 5 C 0.026723 6 C 0.026883 11 S 1.269811 12 O -0.631412 13 O -0.646845 14 C -0.018266 15 C -0.018258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9838 Y= 1.9855 Z= 0.0193 Tot= 2.8068 N-N= 3.462533861950D+02 E-N=-6.204118358499D+02 KE=-3.449558572221D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181419 -0.926038 2 O -1.117551 -1.099297 3 O -1.090409 -0.880459 4 O -1.023638 -1.013633 5 O -1.001596 -1.005662 6 O -0.912234 -0.911658 7 O -0.857832 -0.860946 8 O -0.778430 -0.775396 9 O -0.734603 -0.617661 10 O -0.732175 -0.736009 11 O -0.643636 -0.628863 12 O -0.615942 -0.577940 13 O -0.610743 -0.616202 14 O -0.568924 -0.485089 15 O -0.552875 -0.404600 16 O -0.546259 -0.447673 17 O -0.539401 -0.526888 18 O -0.533061 -0.429760 19 O -0.519920 -0.528728 20 O -0.501760 -0.484706 21 O -0.472233 -0.402266 22 O -0.465126 -0.452317 23 O -0.440891 -0.432779 24 O -0.433631 -0.318868 25 O -0.431840 -0.272781 26 O -0.408747 -0.372214 27 O -0.403417 -0.406349 28 O -0.336358 -0.272718 29 O -0.331875 -0.360293 30 V -0.045707 -0.298388 31 V -0.015937 -0.157126 32 V 0.013789 -0.276688 33 V 0.028859 -0.253876 34 V 0.044307 -0.092075 35 V 0.071755 -0.246217 36 V 0.097587 -0.047036 37 V 0.124176 -0.218840 38 V 0.127083 -0.221847 39 V 0.140128 -0.236636 40 V 0.149238 -0.194750 41 V 0.165599 -0.204924 42 V 0.178851 -0.229847 43 V 0.186499 -0.241719 44 V 0.197459 -0.188638 45 V 0.199269 -0.220215 46 V 0.203612 -0.245504 47 V 0.206000 -0.242286 48 V 0.208064 -0.221296 49 V 0.209600 -0.226262 50 V 0.216135 -0.222642 51 V 0.217462 -0.264487 52 V 0.229124 -0.249863 53 V 0.287126 -0.076134 54 V 0.292639 -0.129899 55 V 0.298952 -0.101188 56 V 0.300932 -0.113597 57 V 0.337313 -0.040956 Total kinetic energy from orbitals=-3.449558572221D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.398 -40.268 83.292 -0.234 -0.036 76.854 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 -0.007119820 0.009647119 0.008234837 2 6 0.000016519 0.000009219 -0.000062683 3 6 -0.000042814 -0.000011895 -0.000020781 4 6 -0.007236888 0.009655808 -0.008385201 5 6 0.000029912 0.000060384 -0.000035924 6 6 -0.000001787 0.000015142 0.000019035 7 1 -0.000011869 -0.000000893 0.000000154 8 1 -0.000004685 -0.000011314 -0.000021499 9 1 -0.000003891 -0.000010658 0.000013967 10 1 -0.000014798 0.000011534 -0.000008185 11 16 0.014479028 -0.019441828 0.000245095 12 8 -0.000011305 0.000049672 -0.000002649 13 8 -0.000059014 0.000028303 -0.000011267 14 6 0.000008921 0.000002664 -0.000006530 15 6 -0.000018643 0.000007335 0.000037306 16 1 -0.000001352 -0.000006111 0.000002308 17 1 -0.000005454 0.000006599 -0.000000081 18 1 0.000001001 -0.000006909 0.000001385 19 1 -0.000003059 -0.000004171 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.019441828 RMS 0.004220254 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013268987 RMS 0.001842325 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00593 0.00161 0.00321 0.00953 0.01034 Eigenvalues --- 0.01177 0.01357 0.01478 0.01658 0.01767 Eigenvalues --- 0.01782 0.01930 0.02033 0.02327 0.02663 Eigenvalues --- 0.04074 0.04300 0.04441 0.04450 0.04746 Eigenvalues --- 0.04852 0.06857 0.08502 0.08568 0.09253 Eigenvalues --- 0.10137 0.10368 0.10676 0.10738 0.11237 Eigenvalues --- 0.13519 0.14618 0.16671 0.25890 0.25996 Eigenvalues --- 0.26672 0.26826 0.26896 0.27378 0.27927 Eigenvalues --- 0.28028 0.33561 0.33875 0.37028 0.39787 Eigenvalues --- 0.49310 0.52776 0.53476 0.61426 0.75787 Eigenvalues --- 0.76430 Eigenvectors required to have negative eigenvalues: R4 R11 D40 D7 D30 1 0.47646 0.47479 -0.24037 0.24015 0.23308 D1 D33 D2 D41 D8 1 -0.23295 0.20285 -0.20284 -0.18685 0.18668 RFO step: Lambda0=1.127758634D-02 Lambda=-3.70997546D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.06488484 RMS(Int)= 0.00297739 Iteration 2 RMS(Cart)= 0.00405316 RMS(Int)= 0.00139961 Iteration 3 RMS(Cart)= 0.00001235 RMS(Int)= 0.00139958 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00139958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79739 0.00056 0.00000 0.00623 0.00664 2.80404 R2 2.58353 0.00061 0.00000 0.02653 0.02710 2.61064 R3 2.06497 -0.00001 0.00000 -0.00287 -0.00287 2.06210 R4 4.54412 0.01314 0.00000 -0.17460 -0.17595 4.36817 R5 2.81089 0.00129 0.00000 0.00257 0.00360 2.81449 R6 2.53273 0.00004 0.00000 -0.00297 -0.00297 2.52976 R7 2.79774 0.00056 0.00000 0.00610 0.00651 2.80424 R8 2.53275 0.00000 0.00000 -0.00301 -0.00301 2.52974 R9 2.58375 0.00064 0.00000 0.02650 0.02707 2.61082 R10 2.06488 0.00002 0.00000 -0.00276 -0.00276 2.06212 R11 4.53534 0.01327 0.00000 -0.16915 -0.17045 4.36489 R12 2.72212 0.00129 0.00000 -0.02546 -0.02419 2.69793 R13 2.05715 -0.00002 0.00000 -0.00194 -0.00194 2.05520 R14 2.05715 -0.00001 0.00000 -0.00190 -0.00190 2.05525 R15 2.69403 -0.00004 0.00000 0.00486 0.00486 2.69889 R16 2.70259 -0.00005 0.00000 0.00471 0.00471 2.70729 R17 2.04295 0.00000 0.00000 -0.00008 -0.00008 2.04288 R18 2.04129 0.00000 0.00000 0.00007 0.00007 2.04136 R19 2.04297 0.00000 0.00000 -0.00009 -0.00009 2.04288 R20 2.04129 0.00000 0.00000 0.00007 0.00007 2.04136 A1 2.12102 -0.00082 0.00000 -0.03626 -0.04282 2.07820 A2 2.02656 0.00040 0.00000 0.01131 0.01236 2.03892 A3 1.44520 0.00035 0.00000 0.05963 0.06214 1.50734 A4 2.10630 0.00039 0.00000 0.00262 0.00362 2.10993 A5 1.52810 0.00049 0.00000 0.05883 0.06116 1.58925 A6 1.97060 -0.00098 0.00000 -0.04455 -0.04652 1.92409 A7 2.00109 0.00047 0.00000 -0.01671 -0.01978 1.98131 A8 2.11652 -0.00025 0.00000 0.00868 0.01022 2.12674 A9 2.16545 -0.00022 0.00000 0.00795 0.00945 2.17489 A10 2.00119 0.00044 0.00000 -0.01684 -0.01993 1.98127 A11 2.16562 -0.00023 0.00000 0.00790 0.00940 2.17503 A12 2.11624 -0.00022 0.00000 0.00885 0.01040 2.12664 A13 2.12031 -0.00080 0.00000 -0.03608 -0.04255 2.07777 A14 2.02663 0.00038 0.00000 0.01116 0.01219 2.03882 A15 1.44703 0.00035 0.00000 0.05868 0.06116 1.50819 A16 2.10634 0.00039 0.00000 0.00252 0.00350 2.10984 A17 1.52994 0.00047 0.00000 0.05787 0.06014 1.59008 A18 1.96897 -0.00096 0.00000 -0.04291 -0.04488 1.92409 A19 2.05873 0.00047 0.00000 -0.01688 -0.02024 2.03850 A20 2.13311 -0.00024 0.00000 -0.00485 -0.00340 2.12971 A21 2.07616 -0.00014 0.00000 0.01710 0.01871 2.09487 A22 2.05897 0.00049 0.00000 -0.01686 -0.02022 2.03875 A23 2.13313 -0.00026 0.00000 -0.00494 -0.00349 2.12964 A24 2.07595 -0.00014 0.00000 0.01714 0.01876 2.09470 A25 1.20493 -0.00292 0.00000 0.03133 0.02898 1.23390 A26 2.01224 0.00070 0.00000 -0.00449 -0.00400 2.00824 A27 1.89046 0.00051 0.00000 0.02519 0.02499 1.91545 A28 2.00955 0.00070 0.00000 -0.00153 -0.00096 2.00859 A29 1.89249 0.00050 0.00000 0.02355 0.02330 1.91578 A30 2.20561 -0.00051 0.00000 -0.03749 -0.03768 2.16793 A31 2.15429 0.00000 0.00000 -0.00066 -0.00066 2.15363 A32 2.15663 0.00000 0.00000 -0.00021 -0.00021 2.15641 A33 1.97227 0.00000 0.00000 0.00088 0.00088 1.97315 A34 2.15427 0.00000 0.00000 -0.00064 -0.00064 2.15363 A35 2.15660 0.00000 0.00000 -0.00021 -0.00021 2.15639 A36 1.97231 0.00000 0.00000 0.00086 0.00086 1.97317 D1 0.47943 -0.00042 0.00000 0.15764 0.15568 0.63511 D2 -2.64604 0.00002 0.00000 0.16346 0.16217 -2.48387 D3 -2.91833 -0.00050 0.00000 0.06272 0.06166 -2.85667 D4 0.23938 -0.00006 0.00000 0.06854 0.06814 0.30752 D5 -0.96310 -0.00140 0.00000 0.04222 0.04158 -0.92152 D6 2.19462 -0.00096 0.00000 0.04804 0.04806 2.24268 D7 -0.49519 0.00041 0.00000 -0.16253 -0.16054 -0.65573 D8 2.83462 -0.00015 0.00000 -0.13565 -0.13456 2.70006 D9 2.91413 0.00050 0.00000 -0.06421 -0.06346 2.85068 D10 -0.03924 -0.00006 0.00000 -0.03734 -0.03748 -0.07672 D11 0.90143 0.00126 0.00000 -0.04942 -0.04871 0.85272 D12 -2.05195 0.00070 0.00000 -0.02254 -0.02273 -2.07467 D13 1.13333 -0.00054 0.00000 -0.02406 -0.02402 1.10931 D14 -0.76543 -0.00009 0.00000 -0.03498 -0.03458 -0.80001 D15 2.93602 -0.00088 0.00000 0.00171 0.00191 2.93794 D16 -0.99950 0.00042 0.00000 0.03091 0.03074 -0.96876 D17 -2.89825 0.00088 0.00000 0.01999 0.02017 -2.87808 D18 0.80320 0.00009 0.00000 0.05668 0.05666 0.85987 D19 -3.13648 -0.00003 0.00000 0.00986 0.00966 -3.12682 D20 1.24795 0.00043 0.00000 -0.00106 -0.00091 1.24704 D21 -1.33378 -0.00036 0.00000 0.03562 0.03559 -1.29820 D22 0.00181 0.00000 0.00000 -0.00080 -0.00081 0.00100 D23 -3.12287 0.00045 0.00000 0.00517 0.00586 -3.11701 D24 3.12677 -0.00046 0.00000 -0.00681 -0.00751 3.11926 D25 0.00209 -0.00001 0.00000 -0.00084 -0.00084 0.00125 D26 3.12389 -0.00023 0.00000 -0.00448 -0.00492 3.11896 D27 -0.02015 -0.00024 0.00000 -0.00158 -0.00202 -0.02217 D28 -0.00001 0.00024 0.00000 0.00213 0.00257 0.00256 D29 3.13913 0.00024 0.00000 0.00504 0.00548 -3.13857 D30 -0.48266 0.00043 0.00000 -0.15620 -0.15427 -0.63692 D31 2.91765 0.00048 0.00000 -0.06198 -0.06091 2.85674 D32 0.96336 0.00136 0.00000 -0.04290 -0.04220 0.92116 D33 2.64255 -0.00001 0.00000 -0.16198 -0.16073 2.48182 D34 -0.24033 0.00005 0.00000 -0.06777 -0.06737 -0.30770 D35 -2.19462 0.00093 0.00000 -0.04869 -0.04866 -2.24328 D36 0.00018 -0.00024 0.00000 -0.00229 -0.00274 -0.00256 D37 -3.13873 -0.00024 0.00000 -0.00538 -0.00583 3.13863 D38 -3.12343 0.00023 0.00000 0.00429 0.00474 -3.11869 D39 0.02085 0.00023 0.00000 0.00120 0.00165 0.02250 D40 0.49724 -0.00042 0.00000 0.16165 0.15970 0.65694 D41 -2.83278 0.00014 0.00000 0.13492 0.13387 -2.69891 D42 -2.91476 -0.00049 0.00000 0.06408 0.06332 -2.85143 D43 0.03841 0.00007 0.00000 0.03735 0.03749 0.07591 D44 -0.90281 -0.00124 0.00000 0.05062 0.04986 -0.85295 D45 2.05036 -0.00068 0.00000 0.02389 0.02403 2.07439 D46 -1.13235 0.00052 0.00000 0.02342 0.02344 -1.10890 D47 0.77011 0.00008 0.00000 0.03014 0.02983 0.79995 D48 -2.93218 0.00085 0.00000 -0.00478 -0.00490 -2.93708 D49 0.99921 -0.00042 0.00000 -0.03063 -0.03053 0.96867 D50 2.90166 -0.00086 0.00000 -0.02392 -0.02414 2.87752 D51 -0.80063 -0.00009 0.00000 -0.05884 -0.05887 -0.85950 D52 3.13674 0.00002 0.00000 -0.00991 -0.00973 3.12702 D53 -1.24398 -0.00042 0.00000 -0.00319 -0.00334 -1.24732 D54 1.33691 0.00036 0.00000 -0.03811 -0.03807 1.29884 D55 -0.00079 0.00001 0.00000 0.00028 0.00029 -0.00050 D56 2.95891 0.00054 0.00000 -0.02799 -0.02750 2.93141 D57 -2.96027 -0.00052 0.00000 0.02839 0.02792 -2.93235 D58 -0.00057 0.00001 0.00000 0.00013 0.00013 -0.00044 Item Value Threshold Converged? Maximum Force 0.013269 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.236167 0.001800 NO RMS Displacement 0.066492 0.001200 NO Predicted change in Energy= 4.898114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011674 0.727881 1.332502 2 6 0 -1.242567 0.145159 0.743356 3 6 0 -1.241519 0.135188 -0.745972 4 6 0 -0.009099 0.708804 -1.341109 5 6 0 0.593288 1.788903 -0.725244 6 6 0 0.592138 1.798814 0.702402 7 1 0 1.213347 2.509953 1.242064 8 1 0 0.178826 0.487255 -2.392955 9 1 0 1.214985 2.492674 -1.273877 10 1 0 0.175066 0.520613 2.387454 11 16 0 1.153027 -0.764362 0.005898 12 8 0 0.651053 -2.101401 0.014960 13 8 0 2.545284 -0.426621 0.004899 14 6 0 -2.249208 -0.313879 -1.504237 15 6 0 -2.250870 -0.295033 1.506014 16 1 0 -3.165971 -0.717268 -1.097448 17 1 0 -2.231119 -0.310568 -2.584322 18 1 0 -3.166506 -0.704968 1.103251 19 1 0 -2.234443 -0.277236 2.585984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483831 0.000000 3 C 2.486736 1.489362 0.000000 4 C 2.673681 2.486792 1.483941 0.000000 5 C 2.392919 2.868630 2.470165 1.381584 0.000000 6 C 1.381489 2.470303 2.868403 2.392812 1.427680 7 H 2.164402 3.445645 3.951982 3.378062 2.185106 8 H 3.738077 3.460323 2.203153 1.091228 2.155765 9 H 3.378224 3.952166 3.445408 2.164508 1.087566 10 H 1.091217 2.203113 3.460292 3.737849 3.387086 11 S 2.311535 2.666448 2.666149 2.309802 2.714229 12 O 3.190605 3.027110 3.027075 3.189354 3.960518 13 O 3.103778 3.901291 3.901194 3.102548 3.041701 14 C 3.760175 2.505138 1.338681 2.467909 3.620539 15 C 2.467885 1.338690 2.505058 3.760230 4.172592 16 H 4.235883 2.798540 2.133948 3.472592 4.533371 17 H 4.620154 3.501194 2.134839 2.742638 3.980103 18 H 3.472546 2.133959 2.798403 4.235902 4.868144 19 H 2.742659 2.134834 3.501132 4.620227 4.819670 6 7 8 9 10 6 C 0.000000 7 H 1.087591 0.000000 8 H 3.387070 4.286596 0.000000 9 H 2.185191 2.516001 2.519458 0.000000 10 H 2.155724 2.519408 4.780526 4.286700 0.000000 11 S 2.714698 3.500412 2.875780 3.499992 2.877390 12 O 3.960773 4.804847 3.566819 4.804649 3.567948 13 O 3.042014 3.453709 3.490702 3.453585 3.491669 14 C 4.172047 5.244567 2.706840 4.464352 4.660337 15 C 3.621143 4.465245 4.660188 5.245117 2.706913 16 H 4.867599 5.921714 3.783765 5.433934 4.983916 17 H 4.819007 5.870342 2.545776 4.631529 5.585619 18 H 4.533984 5.434896 4.983582 5.922256 3.783825 19 H 3.980883 4.632688 5.585530 5.871072 2.545920 11 12 13 14 15 11 S 0.000000 12 O 1.428192 0.000000 13 O 1.432637 2.528458 0.000000 14 C 3.749486 3.730243 5.027659 0.000000 15 C 3.749284 3.729258 5.027301 3.010311 0.000000 16 H 4.457952 4.209864 5.823923 1.081044 2.791721 17 H 4.285745 4.274373 5.434295 1.080241 4.090413 18 H 4.457138 4.208107 5.823092 2.791663 1.081043 19 H 4.285917 4.273621 5.434161 4.090413 1.080242 16 17 18 19 16 H 0.000000 17 H 1.802817 0.000000 18 H 2.200733 3.824747 0.000000 19 H 3.824794 5.170415 1.802830 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047138 0.720566 -1.337248 2 6 0 1.258559 0.101611 -0.744703 3 6 0 1.258317 0.102044 0.744659 4 6 0 0.045971 0.720188 1.336433 5 6 0 -0.520878 1.815287 0.713364 6 6 0 -0.520490 1.815220 -0.714317 7 1 0 -1.118279 2.542722 -1.258600 8 1 0 -0.148368 0.512294 2.389899 9 1 0 -1.118571 2.543014 1.257402 10 1 0 -0.147150 0.512244 -2.390627 11 16 0 -1.165208 -0.723118 0.000358 12 8 0 -0.707681 -2.076041 0.000362 13 8 0 -2.545548 -0.339567 -0.000260 14 6 0 2.251199 -0.374782 1.505504 15 6 0 2.251190 -0.376947 -1.504805 16 1 0 3.153828 -0.811058 1.101053 17 1 0 2.234052 -0.363359 2.585549 18 1 0 3.153092 -0.814096 -1.099678 19 1 0 2.234537 -0.366133 -2.584865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4430528 0.9949977 0.9167119 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 346.5300116186 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.003320 -0.000293 0.019971 Ang= 2.32 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) = 0.175502678615E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0005 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 -0.005387768 0.001950409 0.005739438 2 6 0.000006147 -0.000912276 -0.000611385 3 6 0.000015387 -0.000909947 0.000607186 4 6 -0.005461153 0.001955820 -0.005805347 5 6 0.003375503 0.001584158 0.005280513 6 6 0.003387729 0.001535768 -0.005298525 7 1 -0.000116164 0.000072910 -0.000276383 8 1 -0.000597057 0.000493256 -0.000276871 9 1 -0.000107391 0.000069434 0.000279531 10 1 -0.000618590 0.000517385 0.000272149 11 16 0.006159083 -0.007029495 0.000105607 12 8 -0.000362756 0.000720534 -0.000017912 13 8 -0.000854025 0.000499026 -0.000012488 14 6 0.000223232 -0.000223243 0.000241802 15 6 0.000216599 -0.000216644 -0.000229591 16 1 0.000034513 -0.000055281 0.000000293 17 1 0.000025281 0.000004199 0.000022488 18 1 0.000035471 -0.000056257 0.000001607 19 1 0.000025960 0.000000243 -0.000022111 ------------------------------------------------------------------- Cartesian Forces: Max 0.007029495 RMS 0.002332531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004406821 RMS 0.000927060 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01642 0.00161 0.00321 0.00953 0.01034 Eigenvalues --- 0.01298 0.01366 0.01477 0.01669 0.01766 Eigenvalues --- 0.01786 0.01930 0.02060 0.02325 0.02661 Eigenvalues --- 0.04132 0.04287 0.04441 0.04451 0.04756 Eigenvalues --- 0.04864 0.06955 0.08502 0.08568 0.09245 Eigenvalues --- 0.10128 0.10357 0.10675 0.10738 0.11167 Eigenvalues --- 0.13489 0.14617 0.16669 0.25890 0.25990 Eigenvalues --- 0.26669 0.26826 0.26896 0.27372 0.27926 Eigenvalues --- 0.28027 0.33510 0.33844 0.36949 0.39749 Eigenvalues --- 0.49309 0.52772 0.53410 0.61287 0.75787 Eigenvalues --- 0.76427 Eigenvectors required to have negative eigenvalues: R4 R11 D7 D40 D1 1 0.51075 0.50860 0.21572 -0.21568 -0.20891 D30 D8 D41 D2 D33 1 0.20865 0.18371 -0.18362 -0.17935 0.17897 RFO step: Lambda0=2.182700949D-03 Lambda=-2.69961320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02987702 RMS(Int)= 0.00082895 Iteration 2 RMS(Cart)= 0.00105303 RMS(Int)= 0.00031630 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00031630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80404 0.00068 0.00000 0.00477 0.00475 2.80878 R2 2.61064 0.00392 0.00000 0.03372 0.03372 2.64436 R3 2.06210 0.00006 0.00000 -0.00138 -0.00138 2.06072 R4 4.36817 0.00436 0.00000 -0.16624 -0.16622 4.20194 R5 2.81449 0.00028 0.00000 0.00094 0.00087 2.81536 R6 2.52976 -0.00026 0.00000 -0.00198 -0.00198 2.52778 R7 2.80424 0.00067 0.00000 0.00455 0.00452 2.80877 R8 2.52974 -0.00027 0.00000 -0.00196 -0.00196 2.52778 R9 2.61082 0.00390 0.00000 0.03364 0.03366 2.64448 R10 2.06212 0.00006 0.00000 -0.00136 -0.00136 2.06077 R11 4.36489 0.00441 0.00000 -0.16068 -0.16064 4.20426 R12 2.69793 -0.00288 0.00000 -0.03882 -0.03880 2.65912 R13 2.05520 -0.00016 0.00000 -0.00200 -0.00200 2.05320 R14 2.05525 -0.00016 0.00000 -0.00203 -0.00203 2.05322 R15 2.69889 -0.00055 0.00000 0.00316 0.00316 2.70205 R16 2.70729 -0.00071 0.00000 0.00341 0.00341 2.71070 R17 2.04288 -0.00001 0.00000 -0.00002 -0.00002 2.04286 R18 2.04136 -0.00002 0.00000 0.00000 0.00000 2.04136 R19 2.04288 -0.00001 0.00000 -0.00003 -0.00003 2.04285 R20 2.04136 -0.00002 0.00000 0.00000 0.00000 2.04136 A1 2.07820 0.00005 0.00000 -0.01755 -0.01880 2.05940 A2 2.03892 0.00005 0.00000 0.00257 0.00183 2.04075 A3 1.50734 -0.00028 0.00000 0.03373 0.03396 1.54130 A4 2.10993 0.00014 0.00000 -0.00765 -0.00805 2.10187 A5 1.58925 -0.00062 0.00000 0.01591 0.01635 1.60560 A6 1.92409 0.00023 0.00000 0.01185 0.01161 1.93570 A7 1.98131 0.00033 0.00000 -0.01365 -0.01447 1.96684 A8 2.12674 -0.00001 0.00000 0.00822 0.00863 2.13536 A9 2.17489 -0.00033 0.00000 0.00551 0.00591 2.18081 A10 1.98127 0.00033 0.00000 -0.01370 -0.01452 1.96675 A11 2.17503 -0.00033 0.00000 0.00539 0.00580 2.18082 A12 2.12664 0.00000 0.00000 0.00840 0.00881 2.13545 A13 2.07777 0.00006 0.00000 -0.01684 -0.01800 2.05976 A14 2.03882 0.00005 0.00000 0.00266 0.00195 2.04077 A15 1.50819 -0.00029 0.00000 0.03206 0.03228 1.54047 A16 2.10984 0.00014 0.00000 -0.00789 -0.00828 2.10156 A17 1.59008 -0.00063 0.00000 0.01468 0.01508 1.60516 A18 1.92409 0.00023 0.00000 0.01298 0.01274 1.93683 A19 2.03850 0.00040 0.00000 -0.01211 -0.01289 2.02561 A20 2.12971 0.00004 0.00000 -0.00604 -0.00570 2.12401 A21 2.09487 -0.00031 0.00000 0.02067 0.02105 2.11593 A22 2.03875 0.00039 0.00000 -0.01245 -0.01325 2.02550 A23 2.12964 0.00004 0.00000 -0.00590 -0.00555 2.12409 A24 2.09470 -0.00030 0.00000 0.02085 0.02125 2.11595 A25 1.23390 -0.00072 0.00000 0.03467 0.03487 1.26877 A26 2.00824 -0.00011 0.00000 -0.00995 -0.01010 1.99814 A27 1.91545 -0.00002 0.00000 0.01963 0.01912 1.93457 A28 2.00859 -0.00012 0.00000 -0.00676 -0.00680 2.00179 A29 1.91578 -0.00002 0.00000 0.01675 0.01614 1.93192 A30 2.16793 0.00044 0.00000 -0.02528 -0.02509 2.14284 A31 2.15363 0.00001 0.00000 -0.00044 -0.00044 2.15318 A32 2.15641 -0.00003 0.00000 -0.00029 -0.00029 2.15612 A33 1.97315 0.00002 0.00000 0.00073 0.00073 1.97388 A34 2.15363 0.00001 0.00000 -0.00043 -0.00043 2.15320 A35 2.15639 -0.00003 0.00000 -0.00028 -0.00028 2.15611 A36 1.97317 0.00002 0.00000 0.00071 0.00071 1.97388 D1 0.63511 -0.00133 0.00000 0.07135 0.07096 0.70607 D2 -2.48387 -0.00104 0.00000 0.06743 0.06717 -2.41671 D3 -2.85667 -0.00059 0.00000 0.00195 0.00173 -2.85495 D4 0.30752 -0.00030 0.00000 -0.00196 -0.00206 0.30546 D5 -0.92152 -0.00046 0.00000 0.03307 0.03305 -0.88847 D6 2.24268 -0.00017 0.00000 0.02915 0.02926 2.27194 D7 -0.65573 0.00135 0.00000 -0.07301 -0.07268 -0.72841 D8 2.70006 0.00064 0.00000 -0.08874 -0.08840 2.61166 D9 2.85068 0.00059 0.00000 -0.00269 -0.00285 2.84782 D10 -0.07672 -0.00011 0.00000 -0.01842 -0.01857 -0.09529 D11 0.85272 0.00068 0.00000 -0.02528 -0.02524 0.82748 D12 -2.07467 -0.00002 0.00000 -0.04101 -0.04096 -2.11563 D13 1.10931 -0.00010 0.00000 -0.01318 -0.01350 1.09581 D14 -0.80001 0.00028 0.00000 -0.02056 -0.02076 -0.82077 D15 2.93794 -0.00032 0.00000 0.00959 0.00973 2.94767 D16 -0.96876 -0.00019 0.00000 0.00588 0.00578 -0.96298 D17 -2.87808 0.00018 0.00000 -0.00150 -0.00148 -2.87956 D18 0.85987 -0.00041 0.00000 0.02865 0.02901 0.88887 D19 -3.12682 -0.00013 0.00000 0.00387 0.00373 -3.12309 D20 1.24704 0.00025 0.00000 -0.00351 -0.00353 1.24352 D21 -1.29820 -0.00034 0.00000 0.02664 0.02696 -1.27123 D22 0.00100 0.00000 0.00000 -0.00232 -0.00232 -0.00132 D23 -3.11701 0.00029 0.00000 -0.00689 -0.00674 -3.12375 D24 3.11926 -0.00030 0.00000 0.00175 0.00162 3.12088 D25 0.00125 0.00000 0.00000 -0.00282 -0.00280 -0.00155 D26 3.11896 -0.00010 0.00000 0.00718 0.00713 3.12609 D27 -0.02217 -0.00017 0.00000 0.00622 0.00616 -0.01600 D28 0.00256 0.00021 0.00000 0.00306 0.00312 0.00568 D29 -3.13857 0.00015 0.00000 0.00210 0.00216 -3.13641 D30 -0.63692 0.00134 0.00000 -0.06749 -0.06711 -0.70403 D31 2.85674 0.00058 0.00000 -0.00011 0.00014 2.85688 D32 0.92116 0.00046 0.00000 -0.03166 -0.03159 0.88956 D33 2.48182 0.00105 0.00000 -0.06310 -0.06285 2.41897 D34 -0.30770 0.00029 0.00000 0.00428 0.00439 -0.30331 D35 -2.24328 0.00017 0.00000 -0.02727 -0.02734 -2.27062 D36 -0.00256 -0.00021 0.00000 -0.00319 -0.00325 -0.00581 D37 3.13863 -0.00015 0.00000 -0.00230 -0.00236 3.13627 D38 -3.11869 0.00010 0.00000 -0.00784 -0.00778 -3.12647 D39 0.02250 0.00016 0.00000 -0.00695 -0.00689 0.01561 D40 0.65694 -0.00135 0.00000 0.07144 0.07114 0.72808 D41 -2.69891 -0.00065 0.00000 0.08727 0.08697 -2.61194 D42 -2.85143 -0.00057 0.00000 0.00331 0.00348 -2.84795 D43 0.07591 0.00013 0.00000 0.01914 0.01930 0.09521 D44 -0.85295 -0.00068 0.00000 0.02636 0.02631 -0.82664 D45 2.07439 0.00002 0.00000 0.04220 0.04213 2.11653 D46 -1.10890 0.00009 0.00000 0.01226 0.01259 -1.09631 D47 0.79995 -0.00027 0.00000 0.01541 0.01566 0.81560 D48 -2.93708 0.00031 0.00000 -0.01446 -0.01455 -2.95163 D49 0.96867 0.00020 0.00000 -0.00592 -0.00584 0.96283 D50 2.87752 -0.00017 0.00000 -0.00277 -0.00278 2.87474 D51 -0.85950 0.00041 0.00000 -0.03264 -0.03298 -0.89249 D52 3.12702 0.00012 0.00000 -0.00442 -0.00430 3.12272 D53 -1.24732 -0.00024 0.00000 -0.00127 -0.00124 -1.24856 D54 1.29884 0.00034 0.00000 -0.03113 -0.03144 1.26740 D55 -0.00050 0.00001 0.00000 0.00032 0.00033 -0.00017 D56 2.93141 0.00073 0.00000 0.01236 0.01253 2.94394 D57 -2.93235 -0.00072 0.00000 -0.01182 -0.01197 -2.94433 D58 -0.00044 0.00001 0.00000 0.00022 0.00022 -0.00022 Item Value Threshold Converged? Maximum Force 0.004407 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.096955 0.001800 NO RMS Displacement 0.030136 0.001200 NO Predicted change in Energy= 1.084215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018238 0.676574 1.313937 2 6 0 -1.240040 0.128481 0.743367 3 6 0 -1.239012 0.118411 -0.746422 4 6 0 0.019384 0.660428 -1.322486 5 6 0 0.590136 1.784148 -0.714368 6 6 0 0.589630 1.792719 0.692753 7 1 0 1.165688 2.524839 1.251927 8 1 0 0.216660 0.440918 -2.372300 9 1 0 1.166446 2.509535 -1.281978 10 1 0 0.214565 0.469396 2.366407 11 16 0 1.144499 -0.725046 0.005782 12 8 0 0.656320 -2.068937 0.018079 13 8 0 2.543225 -0.406968 0.001676 14 6 0 -2.252424 -0.303854 -1.510609 15 6 0 -2.255165 -0.281856 1.511763 16 1 0 -3.179730 -0.688162 -1.109303 17 1 0 -2.228833 -0.296575 -2.590566 18 1 0 -3.182559 -0.670013 1.114402 19 1 0 -2.232991 -0.260132 2.591558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486344 0.000000 3 C 2.477358 1.489823 0.000000 4 C 2.636473 2.477269 1.486334 0.000000 5 C 2.380717 2.866316 2.474164 1.399397 0.000000 6 C 1.399335 2.473851 2.866786 2.380851 1.407148 7 H 2.176366 3.433466 3.945488 3.379000 2.178577 8 H 3.699088 3.453545 2.206008 1.090510 2.166215 9 H 3.378891 3.944948 3.433733 2.176371 1.086509 10 H 1.090486 2.205982 3.453372 3.698989 3.370579 11 S 2.223573 2.637910 2.637870 2.224796 2.668706 12 O 3.102294 2.991801 2.993532 3.106804 3.922642 13 O 3.044939 3.892288 3.891142 3.043438 3.021302 14 C 3.754358 2.508434 1.337645 2.475144 3.615785 15 C 2.475092 1.337642 2.508422 3.754256 4.161703 16 H 4.238112 2.803870 2.132752 3.478285 4.525503 17 H 4.608849 3.503354 2.133735 2.752882 3.974432 18 H 3.478248 2.132754 2.803865 4.238034 4.858038 19 H 2.752774 2.133725 3.503342 4.608727 4.803986 6 7 8 9 10 6 C 0.000000 7 H 1.086516 0.000000 8 H 3.370612 4.287004 0.000000 9 H 2.178556 2.533951 2.523900 0.000000 10 H 2.166327 2.524193 4.738793 4.287069 0.000000 11 S 2.668137 3.480673 2.806356 3.481570 2.804286 12 O 3.920716 4.783786 3.493792 4.786730 3.486104 13 O 3.022043 3.472207 3.430390 3.471207 3.432583 14 C 4.162654 5.226528 2.719112 4.433520 4.659957 15 C 3.614899 4.432526 4.660286 5.225349 2.719257 16 H 4.859038 5.897579 3.795451 5.398549 4.994170 17 H 4.805108 5.852170 2.563586 4.595059 5.579290 18 H 4.524626 5.397522 4.994592 5.896271 3.795552 19 H 3.973266 4.593658 5.579620 5.850770 2.563871 11 12 13 14 15 11 S 0.000000 12 O 1.429864 0.000000 13 O 1.434442 2.514522 0.000000 14 C 3.743785 3.730039 5.029502 0.000000 15 C 3.744611 3.728471 5.031954 3.022453 0.000000 16 H 4.465841 4.229989 5.836571 1.081035 2.808895 17 H 4.278315 4.274389 5.431799 1.080239 4.102440 18 H 4.467159 4.230356 5.838832 2.808898 1.081028 19 H 4.278999 4.271147 5.435191 4.102446 1.080241 16 17 18 19 16 H 0.000000 17 H 1.803243 0.000000 18 H 2.223781 3.843936 0.000000 19 H 3.843943 5.182254 1.803239 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009403 0.663102 -1.320021 2 6 0 1.256087 0.093976 -0.744613 3 6 0 1.255598 0.098174 0.745205 4 6 0 0.009248 0.672192 1.316436 5 6 0 -0.537900 1.801877 0.697765 6 6 0 -0.537924 1.796980 -0.709374 7 1 0 -1.098640 2.535751 -1.275354 8 1 0 -0.192100 0.466955 2.368363 9 1 0 -1.098441 2.544696 1.258582 10 1 0 -0.191797 0.450072 -2.370400 11 16 0 -1.145611 -0.701791 0.001829 12 8 0 -0.685991 -2.055770 0.002246 13 8 0 -2.537289 -0.354149 0.003314 14 6 0 2.260231 -0.338123 1.513091 15 6 0 2.261910 -0.345087 -1.509354 16 1 0 3.178993 -0.745795 1.115200 17 1 0 2.237346 -0.320020 2.592936 18 1 0 3.181083 -0.748972 -1.108578 19 1 0 2.239656 -0.333223 -2.589301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4737513 0.9993963 0.9289695 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 347.6599072711 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001208 0.000034 -0.004436 Ang= 0.53 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) = 0.170820513110E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0005 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 0.001910113 -0.013314732 0.000610828 2 6 -0.002292249 0.001058566 0.000434508 3 6 -0.002222520 0.001102715 -0.000451501 4 6 0.001850889 -0.013269379 -0.000405830 5 6 0.004726856 0.007316924 0.009569013 6 6 0.004783400 0.007307910 -0.009693121 7 1 -0.000746313 0.000455057 -0.000024791 8 1 -0.000727469 0.000762297 -0.000586826 9 1 -0.000737343 0.000450271 0.000014568 10 1 -0.000746929 0.000800788 0.000616628 11 16 -0.005067755 0.007353072 -0.000055542 12 8 0.000337897 0.000970071 -0.000056373 13 8 -0.001467794 -0.000090344 0.000025100 14 6 0.000151419 -0.000395231 0.000354480 15 6 0.000157322 -0.000399588 -0.000351916 16 1 0.000046842 -0.000147718 -0.000014044 17 1 -0.000000902 0.000094229 0.000022116 18 1 0.000045657 -0.000150475 0.000014753 19 1 -0.000001120 0.000095567 -0.000022051 ------------------------------------------------------------------- Cartesian Forces: Max 0.013314732 RMS 0.003745839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009311661 RMS 0.001610452 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04792 0.00163 0.00321 0.00953 0.01033 Eigenvalues --- 0.01346 0.01365 0.01475 0.01704 0.01765 Eigenvalues --- 0.01778 0.01930 0.02021 0.02322 0.02657 Eigenvalues --- 0.04136 0.04267 0.04441 0.04448 0.04739 Eigenvalues --- 0.04832 0.06980 0.08502 0.08567 0.09183 Eigenvalues --- 0.10116 0.10361 0.10675 0.10737 0.11099 Eigenvalues --- 0.13455 0.14617 0.16664 0.25890 0.25983 Eigenvalues --- 0.26660 0.26826 0.26895 0.27366 0.27926 Eigenvalues --- 0.28027 0.33456 0.33809 0.36465 0.39592 Eigenvalues --- 0.49304 0.52739 0.53335 0.60321 0.75787 Eigenvalues --- 0.76420 Eigenvectors required to have negative eigenvalues: R4 R11 D7 D40 D1 1 0.54816 0.54739 0.17960 -0.17945 -0.17303 D30 D8 D41 D2 D33 1 0.17240 0.16828 -0.16797 -0.13136 0.13044 RFO step: Lambda0=2.234800432D-03 Lambda=-7.26257437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02521903 RMS(Int)= 0.00041028 Iteration 2 RMS(Cart)= 0.00052760 RMS(Int)= 0.00019321 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00019321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80878 0.00146 0.00000 -0.00281 -0.00276 2.80602 R2 2.64436 0.00931 0.00000 -0.00832 -0.00824 2.63612 R3 2.06072 0.00031 0.00000 0.00032 0.00032 2.06104 R4 4.20194 -0.00527 0.00000 0.10175 0.10159 4.30353 R5 2.81536 -0.00011 0.00000 -0.00101 -0.00090 2.81446 R6 2.52778 -0.00022 0.00000 0.00129 0.00129 2.52907 R7 2.80877 0.00141 0.00000 -0.00292 -0.00288 2.80588 R8 2.52778 -0.00021 0.00000 0.00132 0.00132 2.52910 R9 2.64448 0.00923 0.00000 -0.00840 -0.00833 2.63615 R10 2.06077 0.00028 0.00000 0.00029 0.00029 2.06106 R11 4.20426 -0.00531 0.00000 0.10178 0.10162 4.30587 R12 2.65912 -0.00642 0.00000 0.00789 0.00805 2.66718 R13 2.05320 -0.00010 0.00000 0.00066 0.00066 2.05386 R14 2.05322 -0.00010 0.00000 0.00062 0.00062 2.05384 R15 2.70205 -0.00103 0.00000 -0.00360 -0.00360 2.69845 R16 2.71070 -0.00145 0.00000 -0.00429 -0.00429 2.70642 R17 2.04286 0.00001 0.00000 -0.00001 -0.00001 2.04285 R18 2.04136 -0.00002 0.00000 -0.00004 -0.00004 2.04132 R19 2.04285 0.00001 0.00000 -0.00001 -0.00001 2.04284 R20 2.04136 -0.00002 0.00000 -0.00004 -0.00004 2.04132 A1 2.05940 0.00020 0.00000 0.01528 0.01445 2.07386 A2 2.04075 -0.00022 0.00000 -0.00242 -0.00226 2.03849 A3 1.54130 0.00009 0.00000 -0.02247 -0.02215 1.51915 A4 2.10187 -0.00029 0.00000 -0.00061 -0.00045 2.10143 A5 1.60560 -0.00036 0.00000 -0.02166 -0.02136 1.58424 A6 1.93570 0.00104 0.00000 0.01719 0.01691 1.95261 A7 1.96684 -0.00022 0.00000 0.01172 0.01125 1.97809 A8 2.13536 0.00043 0.00000 -0.00577 -0.00554 2.12983 A9 2.18081 -0.00020 0.00000 -0.00589 -0.00566 2.17515 A10 1.96675 -0.00020 0.00000 0.01178 0.01129 1.97804 A11 2.18082 -0.00021 0.00000 -0.00597 -0.00574 2.17509 A12 2.13545 0.00042 0.00000 -0.00574 -0.00550 2.12995 A13 2.05976 0.00021 0.00000 0.01563 0.01478 2.07454 A14 2.04077 -0.00021 0.00000 -0.00231 -0.00215 2.03863 A15 1.54047 0.00010 0.00000 -0.02300 -0.02267 1.51779 A16 2.10156 -0.00031 0.00000 -0.00071 -0.00055 2.10101 A17 1.60516 -0.00035 0.00000 -0.02169 -0.02139 1.58377 A18 1.93683 0.00101 0.00000 0.01696 0.01668 1.95350 A19 2.02561 -0.00036 0.00000 0.01212 0.01161 2.03721 A20 2.12401 0.00032 0.00000 -0.00129 -0.00111 2.12290 A21 2.11593 0.00006 0.00000 -0.00766 -0.00745 2.10847 A22 2.02550 -0.00041 0.00000 0.01193 0.01142 2.03692 A23 2.12409 0.00034 0.00000 -0.00119 -0.00101 2.12308 A24 2.11595 0.00008 0.00000 -0.00757 -0.00737 2.10858 A25 1.26877 0.00182 0.00000 -0.01859 -0.01877 1.25001 A26 1.99814 -0.00059 0.00000 0.00001 -0.00001 1.99813 A27 1.93457 -0.00032 0.00000 -0.00957 -0.00971 1.92486 A28 2.00179 -0.00062 0.00000 -0.00086 -0.00087 2.00092 A29 1.93192 -0.00031 0.00000 -0.00924 -0.00939 1.92254 A30 2.14284 0.00047 0.00000 0.02021 0.02024 2.16308 A31 2.15318 0.00005 0.00000 0.00054 0.00054 2.15372 A32 2.15612 -0.00006 0.00000 -0.00012 -0.00012 2.15600 A33 1.97388 0.00001 0.00000 -0.00041 -0.00041 1.97346 A34 2.15320 0.00005 0.00000 0.00054 0.00054 2.15374 A35 2.15611 -0.00006 0.00000 -0.00012 -0.00012 2.15599 A36 1.97388 0.00001 0.00000 -0.00042 -0.00042 1.97346 D1 0.70607 0.00066 0.00000 -0.05447 -0.05473 0.65133 D2 -2.41671 0.00017 0.00000 -0.05770 -0.05787 -2.47458 D3 -2.85495 -0.00017 0.00000 -0.02476 -0.02490 -2.87985 D4 0.30546 -0.00067 0.00000 -0.02799 -0.02803 0.27743 D5 -0.88847 0.00102 0.00000 -0.01775 -0.01790 -0.90638 D6 2.27194 0.00053 0.00000 -0.02098 -0.02104 2.25090 D7 -0.72841 -0.00060 0.00000 0.05702 0.05729 -0.67112 D8 2.61166 -0.00070 0.00000 0.04019 0.04031 2.65197 D9 2.84782 0.00024 0.00000 0.02648 0.02662 2.87444 D10 -0.09529 0.00014 0.00000 0.00965 0.00963 -0.08566 D11 0.82748 -0.00068 0.00000 0.02047 0.02064 0.84812 D12 -2.11563 -0.00078 0.00000 0.00364 0.00366 -2.11198 D13 1.09581 -0.00013 0.00000 0.00630 0.00628 1.10209 D14 -0.82077 -0.00022 0.00000 0.01418 0.01416 -0.80661 D15 2.94767 0.00017 0.00000 -0.00742 -0.00737 2.94030 D16 -0.96298 -0.00034 0.00000 -0.00877 -0.00878 -0.97176 D17 -2.87956 -0.00043 0.00000 -0.00090 -0.00089 -2.88045 D18 0.88887 -0.00005 0.00000 -0.02250 -0.02242 0.86645 D19 -3.12309 -0.00015 0.00000 -0.00275 -0.00278 -3.12587 D20 1.24352 -0.00024 0.00000 0.00512 0.00511 1.24862 D21 -1.27123 0.00014 0.00000 -0.01648 -0.01643 -1.28766 D22 -0.00132 0.00000 0.00000 -0.00131 -0.00132 -0.00263 D23 -3.12375 -0.00051 0.00000 -0.00522 -0.00513 -3.12887 D24 3.12088 0.00051 0.00000 0.00203 0.00192 3.12280 D25 -0.00155 0.00000 0.00000 -0.00188 -0.00189 -0.00344 D26 3.12609 0.00041 0.00000 0.00213 0.00206 3.12815 D27 -0.01600 0.00035 0.00000 0.00175 0.00168 -0.01432 D28 0.00568 -0.00014 0.00000 -0.00170 -0.00163 0.00405 D29 -3.13641 -0.00020 0.00000 -0.00207 -0.00200 -3.13842 D30 -0.70403 -0.00066 0.00000 0.05655 0.05682 -0.64722 D31 2.85688 0.00016 0.00000 0.02595 0.02608 2.88296 D32 0.88956 -0.00101 0.00000 0.01947 0.01961 0.90917 D33 2.41897 -0.00017 0.00000 0.06033 0.06050 2.47947 D34 -0.30331 0.00065 0.00000 0.02973 0.02977 -0.27354 D35 -2.27062 -0.00052 0.00000 0.02325 0.02330 -2.24732 D36 -0.00581 0.00015 0.00000 0.00181 0.00173 -0.00408 D37 3.13627 0.00020 0.00000 0.00222 0.00215 3.13842 D38 -3.12647 -0.00041 0.00000 -0.00264 -0.00256 -3.12904 D39 0.01561 -0.00035 0.00000 -0.00222 -0.00215 0.01346 D40 0.72808 0.00061 0.00000 -0.05761 -0.05789 0.67019 D41 -2.61194 0.00070 0.00000 -0.04076 -0.04088 -2.65282 D42 -2.84795 -0.00022 0.00000 -0.02610 -0.02624 -2.87419 D43 0.09521 -0.00012 0.00000 -0.00925 -0.00923 0.08598 D44 -0.82664 0.00067 0.00000 -0.02042 -0.02060 -0.84723 D45 2.11653 0.00077 0.00000 -0.00357 -0.00359 2.11294 D46 -1.09631 0.00012 0.00000 -0.00674 -0.00671 -1.10302 D47 0.81560 0.00026 0.00000 -0.01360 -0.01358 0.80202 D48 -2.95163 -0.00015 0.00000 0.00734 0.00729 -2.94434 D49 0.96283 0.00034 0.00000 0.00872 0.00873 0.97156 D50 2.87474 0.00048 0.00000 0.00186 0.00186 2.87660 D51 -0.89249 0.00008 0.00000 0.02280 0.02272 -0.86976 D52 3.12272 0.00013 0.00000 0.00249 0.00252 3.12523 D53 -1.24856 0.00027 0.00000 -0.00438 -0.00436 -1.25291 D54 1.26740 -0.00013 0.00000 0.01656 0.01651 1.28391 D55 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00021 D56 2.94394 0.00014 0.00000 0.01748 0.01756 2.96150 D57 -2.94433 -0.00013 0.00000 -0.01756 -0.01765 -2.96198 D58 -0.00022 0.00001 0.00000 -0.00005 -0.00006 -0.00027 Item Value Threshold Converged? Maximum Force 0.009312 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.094347 0.001800 NO RMS Displacement 0.025154 0.001200 NO Predicted change in Energy= 7.989248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000189 0.707285 1.328422 2 6 0 -1.241705 0.140735 0.743153 3 6 0 -1.240515 0.130380 -0.746158 4 6 0 0.000419 0.692004 -1.337189 5 6 0 0.608045 1.783330 -0.716065 6 6 0 0.607886 1.791435 0.695321 7 1 0 1.201683 2.514778 1.247963 8 1 0 0.176327 0.490844 -2.394612 9 1 0 1.201816 2.500496 -1.276752 10 1 0 0.174833 0.517746 2.388127 11 16 0 1.147224 -0.748346 0.005236 12 8 0 0.640717 -2.083409 0.016150 13 8 0 2.541785 -0.422303 0.001240 14 6 0 -2.248849 -0.316448 -1.504295 15 6 0 -2.252706 -0.292024 1.505854 16 1 0 -3.166071 -0.718912 -1.097659 17 1 0 -2.230245 -0.313073 -2.584349 18 1 0 -3.170702 -0.696953 1.103447 19 1 0 -2.235715 -0.273658 2.585786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484884 0.000000 3 C 2.484977 1.489348 0.000000 4 C 2.665656 2.484874 1.484809 0.000000 5 C 2.389089 2.872109 2.479985 1.394990 0.000000 6 C 1.394975 2.479534 2.872900 2.389323 1.411409 7 H 2.172095 3.443988 3.952998 3.383570 2.178262 8 H 3.733496 3.461064 2.203356 1.090666 2.162041 9 H 3.383394 3.952124 3.444410 2.172015 1.086858 10 H 1.090657 2.203328 3.460781 3.733466 3.380145 11 S 2.277332 2.653671 2.652933 2.278569 2.687075 12 O 3.149730 3.003143 3.003500 3.153479 3.935591 13 O 3.082048 3.896441 3.894850 3.080847 3.019718 14 C 3.758828 2.504871 1.338344 2.470650 3.632110 15 C 2.470614 1.338325 2.504898 3.758694 4.174675 16 H 4.235884 2.798351 2.133686 3.474870 4.544313 17 H 4.617798 3.500775 2.134283 2.746170 3.992654 18 H 3.474860 2.133673 2.798418 4.235790 4.872510 19 H 2.746050 2.134262 3.500789 4.617633 4.818754 6 7 8 9 10 6 C 0.000000 7 H 1.086845 0.000000 8 H 3.380158 4.291388 0.000000 9 H 2.178208 2.524755 2.517924 0.000000 10 H 2.162270 2.518438 4.782815 4.291542 0.000000 11 S 2.686557 3.492178 2.870105 3.493057 2.868223 12 O 3.934052 4.793263 3.557276 4.795687 3.550962 13 O 3.020323 3.460728 3.488457 3.459991 3.490471 14 C 4.176413 5.243752 2.706634 4.460274 4.660586 15 C 3.630531 4.458413 4.661193 5.241640 2.706857 16 H 4.874359 5.919118 3.783811 5.429097 4.984141 17 H 4.820807 5.870390 2.544381 4.626557 5.585712 18 H 4.542727 5.427140 4.984966 5.916751 3.783979 19 H 3.990556 4.623943 5.586303 5.867858 2.544824 11 12 13 14 15 11 S 0.000000 12 O 1.427957 0.000000 13 O 1.432173 2.524590 0.000000 14 C 3.741461 3.712613 5.022750 0.000000 15 C 3.744276 3.714858 5.026726 3.010250 0.000000 16 H 4.452163 4.194527 5.820238 1.081030 2.791908 17 H 4.278167 4.259003 5.428579 1.080220 4.090319 18 H 4.455692 4.198975 5.824329 2.791938 1.081025 19 H 4.281220 4.260527 5.433828 4.090326 1.080222 16 17 18 19 16 H 0.000000 17 H 1.802976 0.000000 18 H 2.201221 3.825136 0.000000 19 H 3.825125 5.170289 1.802972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027546 0.704036 -1.330902 2 6 0 1.257483 0.114856 -0.743533 3 6 0 1.256154 0.109970 0.745807 4 6 0 0.026754 0.698511 1.334748 5 6 0 -0.558903 1.799520 0.709623 6 6 0 -0.558647 1.802463 -0.701783 7 1 0 -1.137850 2.535538 -1.257081 8 1 0 -0.153102 0.504783 2.392894 9 1 0 -1.138153 2.530488 1.267669 10 1 0 -0.151289 0.514172 -2.389911 11 16 0 -1.148753 -0.723458 -0.002436 12 8 0 -0.669110 -2.068437 -0.008457 13 8 0 -2.536499 -0.369515 0.000331 14 6 0 2.255364 -0.354208 1.505599 15 6 0 2.259571 -0.340866 -1.504619 16 1 0 3.164316 -0.776459 1.100461 17 1 0 2.236881 -0.346514 2.585633 18 1 0 3.169285 -0.762641 -1.100710 19 1 0 2.242902 -0.326109 -2.584612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4564026 0.9979740 0.9229374 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 347.0270447294 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002865 0.000176 -0.002277 Ang= -0.42 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) = 0.177742948557E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0005 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 -0.000554012 -0.000261878 0.000314525 2 6 0.000076985 0.000242872 -0.000157513 3 6 0.000102403 0.000286455 0.000148112 4 6 -0.000553961 -0.000245803 -0.000273790 5 6 0.000081854 0.000647580 -0.000013622 6 6 0.000113704 0.000685010 -0.000031741 7 1 0.000290869 -0.000133535 -0.000030787 8 1 -0.000034772 -0.000060808 0.000017873 9 1 0.000294660 -0.000135764 0.000030324 10 1 -0.000029821 -0.000039715 -0.000003527 11 16 -0.000011767 -0.000473624 -0.000001471 12 8 0.000134144 -0.000060233 -0.000021014 13 8 -0.000028261 0.000103606 0.000020223 14 6 0.000063341 -0.000269835 -0.000045173 15 6 0.000071471 -0.000285987 0.000047892 16 1 0.000002170 0.000002825 -0.000006771 17 1 -0.000010261 -0.000001589 0.000004104 18 1 0.000002214 0.000000143 0.000005908 19 1 -0.000010961 0.000000278 -0.000003552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685010 RMS 0.000216611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676270 RMS 0.000119514 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05135 0.00163 0.00321 0.00953 0.01034 Eigenvalues --- 0.01269 0.01381 0.01476 0.01699 0.01766 Eigenvalues --- 0.01771 0.01930 0.02199 0.02324 0.02659 Eigenvalues --- 0.04136 0.04279 0.04441 0.04450 0.04751 Eigenvalues --- 0.04858 0.06975 0.08502 0.08568 0.09232 Eigenvalues --- 0.10114 0.10367 0.10675 0.10738 0.11157 Eigenvalues --- 0.13482 0.14617 0.16666 0.25890 0.25989 Eigenvalues --- 0.26660 0.26826 0.26895 0.27372 0.27926 Eigenvalues --- 0.28026 0.33498 0.33838 0.36425 0.39608 Eigenvalues --- 0.49304 0.52738 0.53397 0.60201 0.75787 Eigenvalues --- 0.76422 Eigenvectors required to have negative eigenvalues: R4 R11 D7 D40 D8 1 0.54548 0.54401 0.18135 -0.18092 0.17523 D1 D41 D30 D2 D33 1 -0.17486 -0.17472 0.17334 -0.13672 0.13489 RFO step: Lambda0=2.132877630D-06 Lambda=-2.19185854D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388169 RMS(Int)= 0.00001063 Iteration 2 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80602 -0.00007 0.00000 -0.00047 -0.00047 2.80556 R2 2.63612 0.00068 0.00000 0.00211 0.00211 2.63823 R3 2.06104 0.00000 0.00000 0.00005 0.00005 2.06109 R4 4.30353 0.00019 0.00000 -0.00533 -0.00533 4.29820 R5 2.81446 -0.00002 0.00000 -0.00025 -0.00025 2.81421 R6 2.52907 0.00007 0.00000 0.00015 0.00015 2.52922 R7 2.80588 -0.00010 0.00000 -0.00043 -0.00043 2.80545 R8 2.52910 0.00008 0.00000 0.00013 0.00013 2.52923 R9 2.63615 0.00063 0.00000 0.00202 0.00201 2.63816 R10 2.06106 -0.00001 0.00000 0.00001 0.00001 2.06107 R11 4.30587 0.00018 0.00000 -0.00755 -0.00755 4.29832 R12 2.66718 0.00011 0.00000 -0.00075 -0.00075 2.66642 R13 2.05386 0.00006 0.00000 0.00005 0.00005 2.05391 R14 2.05384 0.00005 0.00000 0.00005 0.00005 2.05389 R15 2.69845 0.00001 0.00000 0.00028 0.00028 2.69872 R16 2.70642 0.00000 0.00000 0.00062 0.00062 2.70704 R17 2.04285 -0.00001 0.00000 -0.00002 -0.00002 2.04283 R18 2.04132 0.00000 0.00000 -0.00002 -0.00002 2.04130 R19 2.04284 0.00000 0.00000 -0.00001 -0.00001 2.04283 R20 2.04132 0.00000 0.00000 -0.00002 -0.00002 2.04130 A1 2.07386 0.00012 0.00000 0.00133 0.00133 2.07518 A2 2.03849 0.00000 0.00000 -0.00028 -0.00028 2.03821 A3 1.51915 -0.00015 0.00000 -0.00063 -0.00063 1.51851 A4 2.10143 -0.00007 0.00000 -0.00111 -0.00112 2.10031 A5 1.58424 0.00008 0.00000 0.00079 0.00079 1.58503 A6 1.95261 -0.00006 0.00000 0.00030 0.00030 1.95291 A7 1.97809 0.00005 0.00000 -0.00067 -0.00068 1.97741 A8 2.12983 -0.00002 0.00000 0.00061 0.00060 2.13042 A9 2.17515 -0.00002 0.00000 0.00018 0.00017 2.17532 A10 1.97804 0.00006 0.00000 -0.00063 -0.00064 1.97740 A11 2.17509 -0.00003 0.00000 0.00023 0.00022 2.17531 A12 2.12995 -0.00003 0.00000 0.00051 0.00050 2.13045 A13 2.07454 0.00013 0.00000 0.00075 0.00075 2.07529 A14 2.03863 0.00000 0.00000 -0.00032 -0.00032 2.03830 A15 1.51779 -0.00014 0.00000 0.00069 0.00069 1.51849 A16 2.10101 -0.00008 0.00000 -0.00073 -0.00073 2.10028 A17 1.58377 0.00009 0.00000 0.00113 0.00113 1.58491 A18 1.95350 -0.00006 0.00000 -0.00085 -0.00085 1.95265 A19 2.03721 -0.00010 0.00000 -0.00118 -0.00118 2.03603 A20 2.12290 0.00006 0.00000 -0.00026 -0.00026 2.12264 A21 2.10847 0.00002 0.00000 0.00053 0.00053 2.10900 A22 2.03692 -0.00012 0.00000 -0.00098 -0.00098 2.03594 A23 2.12308 0.00007 0.00000 -0.00038 -0.00039 2.12269 A24 2.10858 0.00003 0.00000 0.00046 0.00046 2.10904 A25 1.25001 -0.00001 0.00000 0.00102 0.00102 1.25102 A26 1.99813 0.00007 0.00000 0.00829 0.00828 2.00641 A27 1.92486 -0.00005 0.00000 -0.00546 -0.00546 1.91941 A28 2.00092 0.00005 0.00000 0.00278 0.00276 2.00369 A29 1.92254 -0.00004 0.00000 -0.00155 -0.00155 1.92098 A30 2.16308 -0.00002 0.00000 -0.00314 -0.00314 2.15995 A31 2.15372 0.00000 0.00000 0.00001 0.00000 2.15373 A32 2.15600 0.00001 0.00000 0.00006 0.00006 2.15606 A33 1.97346 -0.00001 0.00000 -0.00007 -0.00007 1.97340 A34 2.15374 0.00000 0.00000 -0.00002 -0.00002 2.15372 A35 2.15599 0.00001 0.00000 0.00008 0.00008 2.15607 A36 1.97346 -0.00001 0.00000 -0.00006 -0.00006 1.97340 D1 0.65133 -0.00006 0.00000 -0.00047 -0.00047 0.65086 D2 -2.47458 -0.00017 0.00000 -0.00862 -0.00862 -2.48319 D3 -2.87985 0.00007 0.00000 -0.00091 -0.00091 -2.88076 D4 0.27743 -0.00003 0.00000 -0.00906 -0.00906 0.26837 D5 -0.90638 -0.00007 0.00000 -0.00095 -0.00095 -0.90733 D6 2.25090 -0.00017 0.00000 -0.00909 -0.00910 2.24180 D7 -0.67112 0.00012 0.00000 -0.00104 -0.00104 -0.67216 D8 2.65197 0.00024 0.00000 0.00445 0.00445 2.65642 D9 2.87444 -0.00004 0.00000 -0.00080 -0.00080 2.87364 D10 -0.08566 0.00009 0.00000 0.00468 0.00468 -0.08097 D11 0.84812 0.00000 0.00000 -0.00135 -0.00135 0.84677 D12 -2.11198 0.00012 0.00000 0.00414 0.00414 -2.10784 D13 1.10209 0.00005 0.00000 0.00108 0.00109 1.10318 D14 -0.80661 0.00000 0.00000 -0.00080 -0.00081 -0.80741 D15 2.94030 0.00001 0.00000 0.00101 0.00102 2.94132 D16 -0.97176 -0.00007 0.00000 -0.00021 -0.00021 -0.97197 D17 -2.88045 -0.00011 0.00000 -0.00209 -0.00210 -2.88256 D18 0.86645 -0.00011 0.00000 -0.00028 -0.00028 0.86617 D19 -3.12587 -0.00002 0.00000 0.00056 0.00056 -3.12531 D20 1.24862 -0.00006 0.00000 -0.00133 -0.00133 1.24729 D21 -1.28766 -0.00005 0.00000 0.00049 0.00049 -1.28717 D22 -0.00263 0.00001 0.00000 0.00254 0.00254 -0.00009 D23 -3.12887 -0.00010 0.00000 -0.00553 -0.00553 -3.13440 D24 3.12280 0.00011 0.00000 0.01094 0.01094 3.13374 D25 -0.00344 0.00000 0.00000 0.00287 0.00287 -0.00057 D26 3.12815 0.00006 0.00000 0.00445 0.00445 3.13260 D27 -0.01432 0.00006 0.00000 0.00595 0.00596 -0.00837 D28 0.00405 -0.00006 0.00000 -0.00464 -0.00464 -0.00058 D29 -3.13842 -0.00005 0.00000 -0.00313 -0.00313 -3.14155 D30 -0.64722 0.00005 0.00000 -0.00340 -0.00340 -0.65062 D31 2.88296 -0.00008 0.00000 -0.00241 -0.00241 2.88055 D32 0.90917 0.00006 0.00000 -0.00177 -0.00176 0.90741 D33 2.47947 0.00015 0.00000 0.00443 0.00443 2.48390 D34 -0.27354 0.00002 0.00000 0.00542 0.00542 -0.26812 D35 -2.24732 0.00017 0.00000 0.00607 0.00607 -2.24126 D36 -0.00408 0.00006 0.00000 0.00489 0.00489 0.00081 D37 3.13842 0.00006 0.00000 0.00334 0.00334 -3.14142 D38 -3.12904 -0.00006 0.00000 -0.00384 -0.00384 -3.13288 D39 0.01346 -0.00006 0.00000 -0.00539 -0.00539 0.00807 D40 0.67019 -0.00012 0.00000 0.00160 0.00161 0.67180 D41 -2.65282 -0.00024 0.00000 -0.00392 -0.00392 -2.65674 D42 -2.87419 0.00004 0.00000 0.00069 0.00069 -2.87350 D43 0.08598 -0.00008 0.00000 -0.00483 -0.00483 0.08114 D44 -0.84723 0.00000 0.00000 0.00020 0.00020 -0.84703 D45 2.11294 -0.00012 0.00000 -0.00533 -0.00533 2.10761 D46 -1.10302 -0.00005 0.00000 -0.00022 -0.00022 -1.10324 D47 0.80202 0.00001 0.00000 0.00888 0.00888 0.81090 D48 -2.94434 0.00000 0.00000 0.00507 0.00507 -2.93927 D49 0.97156 0.00008 0.00000 0.00046 0.00046 0.97202 D50 2.87660 0.00014 0.00000 0.00956 0.00957 2.88617 D51 -0.86976 0.00013 0.00000 0.00575 0.00575 -0.86401 D52 3.12523 0.00002 0.00000 -0.00004 -0.00004 3.12519 D53 -1.25291 0.00008 0.00000 0.00906 0.00907 -1.24384 D54 1.28391 0.00007 0.00000 0.00525 0.00525 1.28916 D55 -0.00021 0.00000 0.00000 0.00043 0.00043 0.00023 D56 2.96150 -0.00011 0.00000 -0.00510 -0.00510 2.95640 D57 -2.96198 0.00012 0.00000 0.00600 0.00600 -2.95598 D58 -0.00027 0.00000 0.00000 0.00047 0.00047 0.00019 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.014215 0.001800 NO RMS Displacement 0.003882 0.001200 NO Predicted change in Energy=-9.908262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001651 0.710177 1.327406 2 6 0 -1.243995 0.144960 0.743232 3 6 0 -1.243074 0.134980 -0.745948 4 6 0 -0.000100 0.692423 -1.336074 5 6 0 0.610077 1.784690 -0.716712 6 6 0 0.609148 1.794210 0.694267 7 1 0 1.207515 2.513761 1.246978 8 1 0 0.176395 0.489037 -2.392980 9 1 0 1.209338 2.496632 -1.278265 10 1 0 0.173326 0.521073 2.387221 11 16 0 1.140514 -0.746822 0.006038 12 8 0 0.640597 -2.084555 0.011662 13 8 0 2.534795 -0.418120 0.006485 14 6 0 -2.249440 -0.316171 -1.504261 15 6 0 -2.251536 -0.295418 1.506292 16 1 0 -3.166609 -0.718877 -1.097781 17 1 0 -2.229705 -0.315126 -2.584291 18 1 0 -3.168357 -0.703215 1.104119 19 1 0 -2.233202 -0.279731 2.586232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484637 0.000000 3 C 2.484105 1.489214 0.000000 4 C 2.663540 2.484051 1.484580 0.000000 5 C 2.388977 2.873628 2.481243 1.396056 0.000000 6 C 1.396091 2.481242 2.873672 2.389017 1.411011 7 H 2.172893 3.445994 3.954205 3.383454 2.178200 8 H 3.731203 3.460018 2.202945 1.090672 2.162562 9 H 3.383406 3.954195 3.446025 2.172844 1.086884 10 H 1.090681 2.202943 3.460058 3.731269 3.379628 11 S 2.274510 2.650398 2.650387 2.274575 2.685570 12 O 3.155026 3.009587 3.008076 3.152537 3.937324 13 O 3.074320 3.890901 3.891577 3.075949 3.013292 14 C 3.758229 2.504952 1.338412 2.470846 3.634651 15 C 2.470872 1.338407 2.504960 3.758171 4.178209 16 H 4.235645 2.798569 2.133739 3.474958 4.547133 17 H 4.617017 3.500816 2.134372 2.746696 3.995177 18 H 3.474991 2.133732 2.798577 4.235588 4.876645 19 H 2.746704 2.134371 3.500823 4.616960 4.822397 6 7 8 9 10 6 C 0.000000 7 H 1.086870 0.000000 8 H 3.379622 4.290922 0.000000 9 H 2.178188 2.525301 2.517936 0.000000 10 H 2.162618 2.518036 4.780310 4.290914 0.000000 11 S 2.685675 3.489387 2.865687 3.489150 2.865841 12 O 3.938496 4.794988 3.552627 4.793188 3.556813 13 O 3.012568 3.449119 3.484598 3.450101 3.482316 14 C 4.178368 5.246748 2.706077 4.463864 4.659872 15 C 3.634480 4.463604 4.659887 5.246614 2.706039 16 H 4.876820 5.922904 3.783156 5.433322 4.983761 17 H 4.822585 5.873304 2.544129 4.630195 5.584776 18 H 4.546939 5.433010 4.983828 5.922752 3.783130 19 H 3.994962 4.629874 5.584775 5.873126 2.544065 11 12 13 14 15 11 S 0.000000 12 O 1.428103 0.000000 13 O 1.432503 2.522899 0.000000 14 C 3.736074 3.711807 5.018132 0.000000 15 C 3.736379 3.714749 5.017314 3.010626 0.000000 16 H 4.446403 4.194133 5.815141 1.081017 2.792467 17 H 4.272533 4.255406 5.424315 1.080211 4.090689 18 H 4.446803 4.196390 5.814811 2.792465 1.081019 19 H 4.272883 4.259638 5.422918 4.090687 1.080209 16 17 18 19 16 H 0.000000 17 H 1.802919 0.000000 18 H 2.201957 3.825710 0.000000 19 H 3.825709 5.170645 1.802917 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023799 0.707130 -1.329042 2 6 0 1.256942 0.122559 -0.744420 3 6 0 1.257174 0.116519 0.744781 4 6 0 0.024311 0.696420 1.334476 5 6 0 -0.567889 1.797199 0.712738 6 6 0 -0.568051 1.802985 -0.698262 7 1 0 -1.154676 2.531077 -1.252373 8 1 0 -0.154654 0.498828 2.392065 9 1 0 -1.154548 2.520633 1.272907 10 1 0 -0.155285 0.518216 -2.388205 11 16 0 -1.141626 -0.726892 -0.002858 12 8 0 -0.664368 -2.072885 -0.005360 13 8 0 -2.530160 -0.374699 -0.003002 14 6 0 2.256452 -0.349560 1.503439 15 6 0 2.256228 -0.336776 -1.507160 16 1 0 3.166331 -0.768763 1.097254 17 1 0 2.237696 -0.345338 2.583479 18 1 0 3.166391 -0.758933 -1.104681 19 1 0 2.237204 -0.323626 -2.587121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4553693 0.9999564 0.9239783 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 347.0855409874 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000423 -0.000304 -0.001630 Ang= -0.20 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) = 0.177633919123E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0005 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 -0.000166409 -0.000279001 0.000142165 2 6 -0.000046147 0.000025226 -0.000010048 3 6 -0.000053952 -0.000018118 0.000017407 4 6 -0.000095700 -0.000282037 -0.000141457 5 6 0.000133382 0.000266974 0.000322188 6 6 0.000125751 0.000223635 -0.000316888 7 1 0.000059336 -0.000030639 -0.000019893 8 1 -0.000047007 0.000002611 -0.000023020 9 1 0.000053421 -0.000024652 0.000023150 10 1 -0.000031536 0.000000931 0.000012137 11 16 0.000143110 0.000079263 -0.000034940 12 8 -0.000070950 0.000085372 0.000033160 13 8 -0.000036569 0.000016459 -0.000006846 14 6 0.000014194 -0.000025526 0.000016561 15 6 0.000020151 -0.000040508 -0.000013569 16 1 -0.000002221 0.000002032 -0.000000825 17 1 0.000002086 -0.000002181 0.000000259 18 1 -0.000001952 0.000001916 0.000000741 19 1 0.000001010 -0.000001755 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322188 RMS 0.000107538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329492 RMS 0.000053537 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05220 0.00183 0.00344 0.00949 0.01023 Eigenvalues --- 0.01108 0.01471 0.01504 0.01669 0.01766 Eigenvalues --- 0.01785 0.01930 0.02212 0.02324 0.02659 Eigenvalues --- 0.04126 0.04281 0.04441 0.04450 0.04753 Eigenvalues --- 0.04920 0.06921 0.08502 0.08568 0.09259 Eigenvalues --- 0.10107 0.10367 0.10675 0.10738 0.11156 Eigenvalues --- 0.13482 0.14616 0.16665 0.25890 0.25990 Eigenvalues --- 0.26657 0.26826 0.26895 0.27372 0.27926 Eigenvalues --- 0.28026 0.33508 0.33838 0.36331 0.39606 Eigenvalues --- 0.49304 0.52735 0.53395 0.60026 0.75787 Eigenvalues --- 0.76421 Eigenvectors required to have negative eigenvalues: R11 R4 D40 D7 D30 1 0.54891 0.54805 -0.17922 0.17912 0.17383 D1 D41 D8 R12 D33 1 -0.17110 -0.16850 0.16849 0.13236 0.12521 RFO step: Lambda0=2.823580822D-07 Lambda=-3.23900322D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201376 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80556 0.00004 0.00000 -0.00013 -0.00013 2.80543 R2 2.63823 0.00031 0.00000 0.00046 0.00046 2.63869 R3 2.06109 0.00001 0.00000 0.00002 0.00002 2.06111 R4 4.29820 -0.00006 0.00000 0.00041 0.00041 4.29861 R5 2.81421 0.00000 0.00000 -0.00012 -0.00012 2.81408 R6 2.52922 -0.00001 0.00000 0.00004 0.00004 2.52926 R7 2.80545 0.00007 0.00000 0.00001 0.00001 2.80546 R8 2.52923 -0.00001 0.00000 0.00002 0.00002 2.52925 R9 2.63816 0.00033 0.00000 0.00050 0.00050 2.63867 R10 2.06107 0.00001 0.00000 0.00002 0.00002 2.06109 R11 4.29832 -0.00006 0.00000 -0.00020 -0.00020 4.29812 R12 2.66642 -0.00019 0.00000 -0.00040 -0.00040 2.66603 R13 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R14 2.05389 0.00000 0.00000 0.00006 0.00006 2.05394 R15 2.69872 -0.00006 0.00000 -0.00018 -0.00018 2.69855 R16 2.70704 -0.00003 0.00000 -0.00012 -0.00012 2.70692 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 2.07518 0.00002 0.00000 0.00076 0.00076 2.07595 A2 2.03821 -0.00002 0.00000 -0.00031 -0.00031 2.03790 A3 1.51851 0.00002 0.00000 0.00029 0.00030 1.51881 A4 2.10031 0.00000 0.00000 -0.00020 -0.00020 2.10011 A5 1.58503 -0.00007 0.00000 -0.00164 -0.00164 1.58339 A6 1.95291 0.00002 0.00000 0.00090 0.00090 1.95381 A7 1.97741 0.00000 0.00000 0.00008 0.00008 1.97749 A8 2.13042 0.00001 0.00000 0.00005 0.00005 2.13048 A9 2.17532 -0.00001 0.00000 -0.00012 -0.00012 2.17521 A10 1.97740 0.00001 0.00000 0.00013 0.00013 1.97753 A11 2.17531 -0.00002 0.00000 -0.00008 -0.00008 2.17523 A12 2.13045 0.00001 0.00000 -0.00004 -0.00004 2.13041 A13 2.07529 0.00002 0.00000 0.00032 0.00032 2.07561 A14 2.03830 -0.00002 0.00000 -0.00047 -0.00047 2.03784 A15 1.51849 0.00002 0.00000 0.00093 0.00093 1.51941 A16 2.10028 0.00002 0.00000 0.00008 0.00008 2.10036 A17 1.58491 -0.00006 0.00000 -0.00141 -0.00141 1.58350 A18 1.95265 0.00002 0.00000 0.00077 0.00077 1.95342 A19 2.03603 -0.00002 0.00000 -0.00006 -0.00006 2.03597 A20 2.12264 0.00002 0.00000 -0.00011 -0.00011 2.12253 A21 2.10900 -0.00001 0.00000 -0.00009 -0.00009 2.10891 A22 2.03594 0.00001 0.00000 0.00021 0.00020 2.03614 A23 2.12269 0.00001 0.00000 -0.00026 -0.00026 2.12243 A24 2.10904 -0.00002 0.00000 -0.00018 -0.00018 2.10886 A25 1.25102 0.00004 0.00000 0.00007 0.00007 1.25109 A26 2.00641 -0.00009 0.00000 -0.00388 -0.00388 2.00253 A27 1.91941 0.00003 0.00000 0.00187 0.00187 1.92128 A28 2.00369 -0.00006 0.00000 -0.00005 -0.00005 2.00364 A29 1.92098 0.00002 0.00000 0.00038 0.00038 1.92136 A30 2.15995 0.00006 0.00000 0.00111 0.00111 2.16105 A31 2.15373 0.00000 0.00000 0.00001 0.00001 2.15373 A32 2.15606 0.00000 0.00000 0.00002 0.00002 2.15607 A33 1.97340 0.00000 0.00000 -0.00002 -0.00002 1.97338 A34 2.15372 0.00000 0.00000 0.00001 0.00001 2.15373 A35 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A36 1.97340 0.00000 0.00000 -0.00001 -0.00001 1.97338 D1 0.65086 -0.00003 0.00000 -0.00225 -0.00225 0.64861 D2 -2.48319 -0.00005 0.00000 -0.00477 -0.00477 -2.48796 D3 -2.88076 0.00001 0.00000 -0.00162 -0.00162 -2.88238 D4 0.26837 -0.00001 0.00000 -0.00414 -0.00414 0.26424 D5 -0.90733 0.00004 0.00000 -0.00050 -0.00049 -0.90782 D6 2.24180 0.00002 0.00000 -0.00301 -0.00301 2.23880 D7 -0.67216 0.00003 0.00000 0.00153 0.00153 -0.67063 D8 2.65642 0.00005 0.00000 0.00290 0.00290 2.65932 D9 2.87364 0.00000 0.00000 0.00089 0.00089 2.87453 D10 -0.08097 0.00002 0.00000 0.00227 0.00227 -0.07871 D11 0.84677 0.00002 0.00000 0.00095 0.00095 0.84772 D12 -2.10784 0.00004 0.00000 0.00232 0.00232 -2.10551 D13 1.10318 -0.00002 0.00000 -0.00036 -0.00036 1.10282 D14 -0.80741 0.00001 0.00000 -0.00106 -0.00106 -0.80847 D15 2.94132 0.00000 0.00000 -0.00038 -0.00038 2.94094 D16 -0.97197 -0.00005 0.00000 -0.00120 -0.00120 -0.97317 D17 -2.88256 -0.00001 0.00000 -0.00190 -0.00190 -2.88446 D18 0.86617 -0.00003 0.00000 -0.00122 -0.00122 0.86495 D19 -3.12531 -0.00003 0.00000 -0.00043 -0.00043 -3.12574 D20 1.24729 0.00001 0.00000 -0.00113 -0.00113 1.24616 D21 -1.28717 -0.00001 0.00000 -0.00045 -0.00045 -1.28762 D22 -0.00009 0.00000 0.00000 0.00146 0.00146 0.00137 D23 -3.13440 -0.00001 0.00000 -0.00012 -0.00012 -3.13451 D24 3.13374 0.00002 0.00000 0.00405 0.00405 3.13778 D25 -0.00057 0.00001 0.00000 0.00247 0.00247 0.00191 D26 3.13260 0.00001 0.00000 0.00126 0.00126 3.13385 D27 -0.00837 0.00001 0.00000 0.00159 0.00159 -0.00678 D28 -0.00058 -0.00001 0.00000 -0.00155 -0.00155 -0.00213 D29 -3.14155 -0.00001 0.00000 -0.00121 -0.00121 3.14042 D30 -0.65062 0.00003 0.00000 -0.00013 -0.00013 -0.65075 D31 2.88055 0.00000 0.00000 0.00004 0.00004 2.88059 D32 0.90741 -0.00003 0.00000 -0.00125 -0.00125 0.90616 D33 2.48390 0.00004 0.00000 0.00140 0.00140 2.48530 D34 -0.26812 0.00001 0.00000 0.00157 0.00157 -0.26655 D35 -2.24126 -0.00002 0.00000 0.00028 0.00028 -2.24098 D36 0.00081 0.00001 0.00000 0.00130 0.00130 0.00211 D37 -3.14142 0.00001 0.00000 0.00090 0.00090 -3.14052 D38 -3.13288 -0.00001 0.00000 -0.00041 -0.00041 -3.13329 D39 0.00807 -0.00001 0.00000 -0.00080 -0.00080 0.00726 D40 0.67180 -0.00003 0.00000 -0.00070 -0.00070 0.67109 D41 -2.65674 -0.00005 0.00000 -0.00224 -0.00224 -2.65898 D42 -2.87350 -0.00001 0.00000 -0.00100 -0.00100 -2.87451 D43 0.08114 -0.00003 0.00000 -0.00254 -0.00254 0.07861 D44 -0.84703 -0.00002 0.00000 -0.00098 -0.00098 -0.84801 D45 2.10761 -0.00003 0.00000 -0.00251 -0.00251 2.10510 D46 -1.10324 0.00003 0.00000 0.00089 0.00089 -1.10235 D47 0.81090 -0.00004 0.00000 -0.00341 -0.00341 0.80750 D48 -2.93927 0.00000 0.00000 -0.00108 -0.00108 -2.94036 D49 0.97202 0.00005 0.00000 0.00127 0.00127 0.97329 D50 2.88617 -0.00002 0.00000 -0.00303 -0.00303 2.88314 D51 -0.86401 0.00002 0.00000 -0.00070 -0.00070 -0.86472 D52 3.12519 0.00005 0.00000 0.00089 0.00089 3.12608 D53 -1.24384 -0.00003 0.00000 -0.00341 -0.00341 -1.24726 D54 1.28916 0.00001 0.00000 -0.00108 -0.00108 1.28808 D55 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00013 D56 2.95640 -0.00001 0.00000 -0.00148 -0.00148 2.95492 D57 -2.95598 0.00001 0.00000 0.00142 0.00142 -2.95456 D58 0.00019 0.00000 0.00000 0.00004 0.00004 0.00024 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009432 0.001800 NO RMS Displacement 0.002014 0.001200 NO Predicted change in Energy=-1.478315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002805 0.711465 1.327367 2 6 0 -1.244795 0.145830 0.743025 3 6 0 -1.243961 0.136279 -0.746093 4 6 0 -0.000554 0.692678 -1.336302 5 6 0 0.611111 1.784526 -0.717070 6 6 0 0.609822 1.794473 0.693697 7 1 0 1.210177 2.512567 1.246204 8 1 0 0.175113 0.489139 -2.393326 9 1 0 1.212631 2.494593 -1.278593 10 1 0 0.171191 0.523264 2.387517 11 16 0 1.140770 -0.745204 0.006485 12 8 0 0.638447 -2.081909 0.016653 13 8 0 2.535225 -0.417521 0.005402 14 6 0 -2.250151 -0.315308 -1.504394 15 6 0 -2.251008 -0.297927 1.505920 16 1 0 -3.167493 -0.717621 -1.097910 17 1 0 -2.230246 -0.314725 -2.584419 18 1 0 -3.167123 -0.707152 1.103584 19 1 0 -2.232313 -0.283542 2.585872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484567 0.000000 3 C 2.484058 1.489150 0.000000 4 C 2.663737 2.484106 1.484583 0.000000 5 C 2.389158 2.874299 2.481704 1.396322 0.000000 6 C 1.396336 2.481947 2.873867 2.389017 1.410802 7 H 2.172989 3.446958 3.954590 3.383371 2.177927 8 H 3.731574 3.459870 2.202648 1.090682 2.162859 9 H 3.383469 3.955069 3.446744 2.173026 1.086890 10 H 1.090693 2.202686 3.460047 3.731625 3.379759 11 S 2.274726 2.650916 2.651476 2.274468 2.683954 12 O 3.151526 3.006168 3.007590 3.152324 3.935533 13 O 3.076329 3.892301 3.892774 3.076181 3.012174 14 C 3.758151 2.504852 1.338421 2.470826 3.635383 15 C 2.470864 1.338429 2.504844 3.758200 4.179715 16 H 4.235505 2.798456 2.133752 3.474950 4.547926 17 H 4.616994 3.500730 2.134386 2.746668 3.995893 18 H 3.474977 2.133759 2.798435 4.235532 4.878350 19 H 2.746740 2.134393 3.500726 4.617056 4.824043 6 7 8 9 10 6 C 0.000000 7 H 1.086899 0.000000 8 H 3.379730 4.290897 0.000000 9 H 2.177952 2.524863 2.518118 0.000000 10 H 2.162729 2.517820 4.780967 4.290816 0.000000 11 S 2.684050 3.486373 2.866215 3.486098 2.866777 12 O 3.935168 4.790395 3.554289 4.790796 3.553344 13 O 3.012282 3.446847 3.485120 3.446492 3.485428 14 C 4.178782 5.247527 2.705410 4.465131 4.659729 15 C 3.636233 4.466109 4.659362 5.248664 2.705293 16 H 4.877353 5.923932 3.782511 5.434745 4.983453 17 H 4.822939 5.873990 2.543318 4.631506 5.584736 18 H 4.548785 5.435778 4.982975 5.925216 3.782426 19 H 3.997024 4.632890 5.584367 5.875352 2.543051 11 12 13 14 15 11 S 0.000000 12 O 1.428010 0.000000 13 O 1.432440 2.523506 0.000000 14 C 3.737099 3.711935 5.018940 0.000000 15 C 3.735307 3.708027 5.017358 3.010364 0.000000 16 H 4.447649 4.193890 5.816215 1.081018 2.792135 17 H 4.273388 4.256514 5.424708 1.080209 4.090426 18 H 4.445561 4.189719 5.814350 2.792119 1.081021 19 H 4.271306 4.251620 5.422748 4.090428 1.080210 16 17 18 19 16 H 0.000000 17 H 1.802906 0.000000 18 H 2.201519 3.825325 0.000000 19 H 3.825341 5.170386 1.802913 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023330 0.694857 -1.335547 2 6 0 1.257154 0.117417 -0.745479 3 6 0 1.257915 0.126252 0.743644 4 6 0 0.023907 0.708971 1.328152 5 6 0 -0.571611 1.802385 0.696079 6 6 0 -0.571820 1.794905 -0.714703 7 1 0 -1.161702 2.515288 -1.275451 8 1 0 -0.153633 0.521217 2.387782 9 1 0 -1.161478 2.528504 1.249377 10 1 0 -0.154781 0.496292 -2.393120 11 16 0 -1.140974 -0.727624 0.004351 12 8 0 -0.659289 -2.071929 0.010204 13 8 0 -2.530221 -0.378518 0.002752 14 6 0 2.257926 -0.331386 1.506479 15 6 0 2.255527 -0.351160 -1.503820 16 1 0 3.168493 -0.752761 1.104096 17 1 0 2.239295 -0.317172 2.586433 18 1 0 3.165708 -0.769449 -1.097357 19 1 0 2.235791 -0.349814 -2.583848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4561071 0.9998445 0.9241513 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 347.0998722461 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004686 -0.000124 -0.000715 Ang= 0.54 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) = 0.177623762281E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0005 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 -0.000012801 -0.000012575 0.000025284 2 6 0.000038276 -0.000048998 -0.000001009 3 6 0.000018170 -0.000071543 0.000012132 4 6 -0.000024385 -0.000037090 -0.000049055 5 6 0.000050232 0.000071525 0.000062811 6 6 0.000033593 0.000069123 -0.000049153 7 1 -0.000006556 0.000009060 -0.000002437 8 1 0.000003946 0.000006054 -0.000006541 9 1 -0.000010165 0.000010358 0.000002569 10 1 -0.000002794 -0.000009049 -0.000001106 11 16 -0.000070563 -0.000030889 0.000044901 12 8 0.000022224 -0.000014471 -0.000023534 13 8 -0.000017184 0.000006305 -0.000013464 14 6 -0.000008446 0.000021893 -0.000000088 15 6 -0.000016218 0.000034437 -0.000002032 16 1 -0.000000470 -0.000000054 0.000000531 17 1 0.000001149 -0.000002613 0.000000101 18 1 0.000000001 0.000002084 0.000000879 19 1 0.000001990 -0.000003558 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071543 RMS 0.000028715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097830 RMS 0.000016531 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05270 0.00186 0.00329 0.00959 0.01009 Eigenvalues --- 0.01181 0.01471 0.01523 0.01711 0.01766 Eigenvalues --- 0.01786 0.01930 0.02303 0.02325 0.02659 Eigenvalues --- 0.04116 0.04284 0.04441 0.04450 0.04753 Eigenvalues --- 0.05217 0.06896 0.08502 0.08568 0.09263 Eigenvalues --- 0.10106 0.10366 0.10675 0.10738 0.11157 Eigenvalues --- 0.13484 0.14615 0.16665 0.25890 0.25990 Eigenvalues --- 0.26657 0.26826 0.26895 0.27372 0.27926 Eigenvalues --- 0.28026 0.33516 0.33840 0.36334 0.39605 Eigenvalues --- 0.49306 0.52735 0.53397 0.60092 0.75787 Eigenvalues --- 0.76422 Eigenvectors required to have negative eigenvalues: R11 R4 D40 D7 D30 1 0.55057 0.54940 -0.17917 0.17841 0.17451 D1 D41 D8 R12 A25 1 -0.16977 -0.16493 0.16441 0.13352 -0.12466 RFO step: Lambda0=6.468003480D-09 Lambda=-4.10193394D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081947 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80543 -0.00001 0.00000 -0.00001 -0.00001 2.80542 R2 2.63869 0.00008 0.00000 0.00004 0.00004 2.63873 R3 2.06111 0.00000 0.00000 -0.00002 -0.00002 2.06110 R4 4.29861 0.00000 0.00000 0.00006 0.00006 4.29867 R5 2.81408 0.00000 0.00000 0.00001 0.00001 2.81410 R6 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R7 2.80546 0.00001 0.00000 0.00000 0.00000 2.80546 R8 2.52925 0.00000 0.00000 0.00000 0.00000 2.52925 R9 2.63867 0.00010 0.00000 0.00008 0.00008 2.63875 R10 2.06109 0.00001 0.00000 0.00001 0.00001 2.06110 R11 4.29812 0.00000 0.00000 0.00029 0.00029 4.29841 R12 2.66603 -0.00003 0.00000 -0.00004 -0.00004 2.66599 R13 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R14 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R15 2.69855 0.00001 0.00000 0.00003 0.00003 2.69857 R16 2.70692 -0.00002 0.00000 0.00000 0.00000 2.70692 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 2.07595 0.00001 0.00000 -0.00010 -0.00010 2.07584 A2 2.03790 0.00000 0.00000 0.00000 0.00000 2.03790 A3 1.51881 -0.00003 0.00000 -0.00025 -0.00025 1.51856 A4 2.10011 -0.00001 0.00000 0.00008 0.00008 2.10019 A5 1.58339 0.00003 0.00000 0.00036 0.00036 1.58375 A6 1.95381 0.00000 0.00000 -0.00008 -0.00008 1.95373 A7 1.97749 0.00001 0.00000 0.00005 0.00005 1.97755 A8 2.13048 -0.00001 0.00000 -0.00004 -0.00004 2.13043 A9 2.17521 -0.00001 0.00000 -0.00002 -0.00002 2.17519 A10 1.97753 0.00000 0.00000 0.00001 0.00001 1.97754 A11 2.17523 0.00000 0.00000 -0.00002 -0.00002 2.17521 A12 2.13041 0.00000 0.00000 0.00001 0.00001 2.13042 A13 2.07561 0.00000 0.00000 0.00012 0.00012 2.07574 A14 2.03784 0.00001 0.00000 0.00007 0.00007 2.03791 A15 1.51941 -0.00003 0.00000 -0.00069 -0.00069 1.51872 A16 2.10036 -0.00001 0.00000 -0.00015 -0.00015 2.10022 A17 1.58350 0.00003 0.00000 0.00030 0.00030 1.58380 A18 1.95342 0.00001 0.00000 0.00027 0.00027 1.95369 A19 2.03597 0.00000 0.00000 0.00011 0.00011 2.03608 A20 2.12253 0.00001 0.00000 -0.00004 -0.00004 2.12249 A21 2.10891 0.00000 0.00000 -0.00001 -0.00001 2.10890 A22 2.03614 -0.00001 0.00000 -0.00004 -0.00004 2.03610 A23 2.12243 0.00001 0.00000 0.00005 0.00005 2.12248 A24 2.10886 0.00000 0.00000 0.00004 0.00004 2.10889 A25 1.25109 0.00001 0.00000 -0.00001 -0.00001 1.25108 A26 2.00253 0.00003 0.00000 0.00122 0.00122 2.00375 A27 1.92128 -0.00002 0.00000 -0.00025 -0.00025 1.92103 A28 2.00364 0.00001 0.00000 0.00017 0.00017 2.00381 A29 1.92136 -0.00002 0.00000 -0.00085 -0.00085 1.92051 A30 2.16105 -0.00001 0.00000 -0.00020 -0.00020 2.16085 A31 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A32 2.15607 0.00000 0.00000 -0.00001 -0.00001 2.15607 A33 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A34 2.15373 0.00000 0.00000 0.00001 0.00001 2.15373 A35 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A36 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D1 0.64861 0.00001 0.00000 0.00069 0.00069 0.64930 D2 -2.48796 0.00002 0.00000 0.00143 0.00143 -2.48653 D3 -2.88238 0.00000 0.00000 0.00064 0.00064 -2.88174 D4 0.26424 0.00002 0.00000 0.00137 0.00137 0.26561 D5 -0.90782 -0.00001 0.00000 0.00041 0.00041 -0.90741 D6 2.23880 0.00000 0.00000 0.00115 0.00115 2.23995 D7 -0.67063 0.00000 0.00000 -0.00002 -0.00002 -0.67065 D8 2.65932 0.00000 0.00000 -0.00025 -0.00025 2.65907 D9 2.87453 0.00000 0.00000 0.00006 0.00006 2.87459 D10 -0.07871 0.00000 0.00000 -0.00017 -0.00017 -0.07887 D11 0.84772 -0.00002 0.00000 -0.00011 -0.00011 0.84761 D12 -2.10551 -0.00002 0.00000 -0.00034 -0.00034 -2.10585 D13 1.10282 0.00002 0.00000 0.00016 0.00016 1.10298 D14 -0.80847 0.00001 0.00000 0.00020 0.00020 -0.80827 D15 2.94094 0.00000 0.00000 -0.00071 -0.00071 2.94022 D16 -0.97317 0.00001 0.00000 0.00028 0.00028 -0.97289 D17 -2.88446 0.00000 0.00000 0.00032 0.00032 -2.88414 D18 0.86495 0.00000 0.00000 -0.00060 -0.00060 0.86435 D19 -3.12574 0.00000 0.00000 0.00004 0.00004 -3.12570 D20 1.24616 0.00000 0.00000 0.00008 0.00008 1.24623 D21 -1.28762 -0.00001 0.00000 -0.00084 -0.00084 -1.28846 D22 0.00137 0.00000 0.00000 -0.00104 -0.00104 0.00033 D23 -3.13451 0.00001 0.00000 -0.00053 -0.00053 -3.13504 D24 3.13778 -0.00002 0.00000 -0.00180 -0.00180 3.13598 D25 0.00191 0.00000 0.00000 -0.00129 -0.00129 0.00061 D26 3.13385 -0.00001 0.00000 -0.00047 -0.00047 3.13338 D27 -0.00678 -0.00001 0.00000 -0.00057 -0.00057 -0.00735 D28 -0.00213 0.00001 0.00000 0.00035 0.00035 -0.00178 D29 3.14042 0.00000 0.00000 0.00025 0.00025 3.14067 D30 -0.65075 0.00001 0.00000 0.00093 0.00093 -0.64982 D31 2.88059 0.00001 0.00000 0.00084 0.00084 2.88142 D32 0.90616 0.00002 0.00000 0.00089 0.00089 0.90705 D33 2.48530 -0.00001 0.00000 0.00044 0.00044 2.48573 D34 -0.26655 -0.00001 0.00000 0.00034 0.00034 -0.26621 D35 -2.24098 0.00000 0.00000 0.00040 0.00040 -2.24058 D36 0.00211 -0.00001 0.00000 -0.00043 -0.00043 0.00168 D37 -3.14052 -0.00001 0.00000 -0.00023 -0.00023 -3.14076 D38 -3.13329 0.00001 0.00000 0.00012 0.00012 -3.13317 D39 0.00726 0.00001 0.00000 0.00032 0.00032 0.00758 D40 0.67109 -0.00001 0.00000 -0.00027 -0.00027 0.67083 D41 -2.65898 0.00000 0.00000 0.00006 0.00006 -2.65892 D42 -2.87451 0.00000 0.00000 -0.00011 -0.00011 -2.87462 D43 0.07861 0.00000 0.00000 0.00022 0.00022 0.07882 D44 -0.84801 0.00002 0.00000 0.00036 0.00036 -0.84765 D45 2.10510 0.00002 0.00000 0.00069 0.00069 2.10579 D46 -1.10235 -0.00002 0.00000 -0.00051 -0.00051 -1.10286 D47 0.80750 0.00001 0.00000 0.00081 0.00081 0.80831 D48 -2.94036 -0.00001 0.00000 -0.00045 -0.00045 -2.94080 D49 0.97329 -0.00002 0.00000 -0.00039 -0.00039 0.97289 D50 2.88314 0.00002 0.00000 0.00093 0.00093 2.88407 D51 -0.86472 -0.00001 0.00000 -0.00033 -0.00033 -0.86504 D52 3.12608 -0.00002 0.00000 -0.00033 -0.00033 3.12575 D53 -1.24726 0.00002 0.00000 0.00099 0.00099 -1.24626 D54 1.28808 0.00000 0.00000 -0.00027 -0.00027 1.28781 D55 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D56 2.95492 0.00000 0.00000 0.00008 0.00008 2.95500 D57 -2.95456 0.00000 0.00000 -0.00047 -0.00047 -2.95502 D58 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003144 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-2.018622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002561 0.711144 1.327537 2 6 0 -1.244607 0.145712 0.743123 3 6 0 -1.243605 0.135785 -0.745999 4 6 0 -0.000567 0.692991 -1.336224 5 6 0 0.610959 1.784790 -0.716672 6 6 0 0.609907 1.794388 0.694075 7 1 0 1.210130 2.512503 1.246687 8 1 0 0.175031 0.490038 -2.393376 9 1 0 1.212007 2.495322 -1.278114 10 1 0 0.171510 0.522619 2.387608 11 16 0 1.140380 -0.745715 0.006264 12 8 0 0.638752 -2.082705 0.015033 13 8 0 2.534731 -0.417590 0.004451 14 6 0 -2.249610 -0.316263 -1.504277 15 6 0 -2.251376 -0.296820 1.505993 16 1 0 -3.166729 -0.719064 -1.097772 17 1 0 -2.229683 -0.315760 -2.584302 18 1 0 -3.167732 -0.705488 1.103645 19 1 0 -2.232898 -0.281982 2.585941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484564 0.000000 3 C 2.484106 1.489156 0.000000 4 C 2.663824 2.484117 1.484583 0.000000 5 C 2.389124 2.874144 2.481832 1.396365 0.000000 6 C 1.396356 2.481887 2.874072 2.389115 1.410780 7 H 2.173028 3.446884 3.954795 3.383466 2.177923 8 H 3.731705 3.459995 2.202697 1.090685 2.162812 9 H 3.383473 3.954873 3.446824 2.173042 1.086891 10 H 1.090685 2.202675 3.460013 3.731698 3.379755 11 S 2.274756 2.650616 2.650722 2.274623 2.684470 12 O 3.152704 3.007158 3.007347 3.152636 3.936202 13 O 3.076110 3.891830 3.891687 3.075473 3.011876 14 C 3.758186 2.504847 1.338423 2.470835 3.635602 15 C 2.470831 1.338427 2.504838 3.758199 4.179270 16 H 4.235514 2.798444 2.133756 3.474959 4.548126 17 H 4.617043 3.500728 2.134385 2.746677 3.996199 18 H 3.474951 2.133759 2.798426 4.235521 4.877863 19 H 2.746686 2.134390 3.500723 4.617062 4.823518 6 7 8 9 10 6 C 0.000000 7 H 1.086893 0.000000 8 H 3.379764 4.290903 0.000000 9 H 2.177927 2.524861 2.517994 0.000000 10 H 2.162786 2.517950 4.781097 4.290888 0.000000 11 S 2.684513 3.487047 2.866576 3.486987 2.866737 12 O 3.936214 4.791595 3.554501 4.791574 3.554594 13 O 3.012205 3.447196 3.484472 3.446684 3.485433 14 C 4.179047 5.247811 2.705458 4.465305 4.659648 15 C 3.635836 4.465597 4.659579 5.248079 2.705384 16 H 4.877616 5.924222 3.782575 5.434899 4.983322 17 H 4.823252 5.874339 2.543308 4.631797 5.584667 18 H 4.548372 5.435219 4.983223 5.924532 3.782505 19 H 3.996500 4.632191 5.584599 5.874667 2.543206 11 12 13 14 15 11 S 0.000000 12 O 1.428023 0.000000 13 O 1.432440 2.523382 0.000000 14 C 3.736067 3.710964 5.017614 0.000000 15 C 3.735600 3.710147 5.017573 3.010333 0.000000 16 H 4.446437 4.192796 5.814846 1.081019 2.792088 17 H 4.272379 4.255181 5.423252 1.080209 4.090396 18 H 4.445863 4.191793 5.814568 2.792078 1.081019 19 H 4.271861 4.254239 5.423355 4.090396 1.080209 16 17 18 19 16 H 0.000000 17 H 1.802909 0.000000 18 H 2.201460 3.825282 0.000000 19 H 3.825288 5.170355 1.802907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023719 0.700978 -1.332586 2 6 0 1.257265 0.120781 -0.744653 3 6 0 1.257231 0.122240 0.744502 4 6 0 0.023449 0.703197 1.331238 5 6 0 -0.571499 1.799611 0.703743 6 6 0 -0.571361 1.798420 -0.707036 7 1 0 -1.160764 2.521541 -1.264742 8 1 0 -0.154487 0.511077 2.390021 9 1 0 -1.161007 2.523669 1.260118 10 1 0 -0.154060 0.507094 -2.391074 11 16 0 -1.140735 -0.727802 0.000513 12 8 0 -0.659956 -2.072458 0.001648 13 8 0 -2.529815 -0.378031 0.000701 14 6 0 2.256658 -0.339592 1.505576 15 6 0 2.256460 -0.343163 -1.504755 16 1 0 3.167099 -0.759697 1.101582 17 1 0 2.237555 -0.330533 2.585578 18 1 0 3.166655 -0.762947 -1.099876 19 1 0 2.237401 -0.336286 -2.584774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4557737 1.0000095 0.9241654 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 347.0978432831 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002288 0.000167 0.000057 Ang= -0.26 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) = 0.177621827623E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0005 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 -0.000006398 -0.000012705 0.000017938 2 6 -0.000001136 -0.000021584 -0.000001708 3 6 -0.000001447 -0.000005430 -0.000002124 4 6 -0.000022039 -0.000014123 -0.000012236 5 6 0.000014740 0.000016153 0.000019107 6 6 0.000013540 0.000020825 -0.000018800 7 1 -0.000000607 0.000001553 -0.000001266 8 1 0.000001507 -0.000003666 0.000000663 9 1 0.000000987 0.000001026 0.000000535 10 1 0.000001026 -0.000004051 0.000001043 11 16 0.000012749 0.000004631 -0.000018982 12 8 -0.000004555 0.000004958 0.000004068 13 8 -0.000001878 -0.000000783 0.000011186 14 6 -0.000002415 0.000003523 0.000001230 15 6 -0.000004703 0.000011346 -0.000000464 16 1 0.000000312 -0.000000543 -0.000000330 17 1 0.000000293 -0.000000349 0.000000144 18 1 -0.000000321 -0.000000127 -0.000000183 19 1 0.000000346 -0.000000656 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022039 RMS 0.000009011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026819 RMS 0.000004434 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05232 0.00016 0.00291 0.00960 0.01184 Eigenvalues --- 0.01248 0.01468 0.01564 0.01727 0.01768 Eigenvalues --- 0.01790 0.01932 0.02324 0.02329 0.02659 Eigenvalues --- 0.04121 0.04280 0.04441 0.04450 0.04751 Eigenvalues --- 0.05417 0.06888 0.08502 0.08568 0.09264 Eigenvalues --- 0.10105 0.10366 0.10675 0.10738 0.11157 Eigenvalues --- 0.13483 0.14615 0.16665 0.25890 0.25991 Eigenvalues --- 0.26656 0.26826 0.26895 0.27372 0.27926 Eigenvalues --- 0.28026 0.33520 0.33840 0.36271 0.39601 Eigenvalues --- 0.49304 0.52733 0.53396 0.59958 0.75787 Eigenvalues --- 0.76422 Eigenvectors required to have negative eigenvalues: R11 R4 D40 D7 D30 1 0.55266 0.55022 -0.17896 0.17746 0.17241 D1 D41 D8 R12 A25 1 -0.17097 -0.16175 0.16022 0.13448 -0.12495 RFO step: Lambda0=1.112344727D-09 Lambda=-4.69762236D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00917300 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80542 0.00001 0.00000 0.00021 0.00021 2.80563 R2 2.63873 0.00003 0.00000 0.00014 0.00014 2.63887 R3 2.06110 0.00000 0.00000 -0.00007 -0.00007 2.06102 R4 4.29867 0.00000 0.00000 -0.00377 -0.00377 4.29489 R5 2.81410 0.00000 0.00000 -0.00002 -0.00001 2.81408 R6 2.52926 0.00000 0.00000 -0.00011 -0.00011 2.52915 R7 2.80546 0.00000 0.00000 -0.00005 -0.00005 2.80541 R8 2.52925 0.00000 0.00000 0.00010 0.00010 2.52935 R9 2.63875 0.00003 0.00000 -0.00008 -0.00008 2.63867 R10 2.06110 0.00000 0.00000 0.00003 0.00003 2.06112 R11 4.29841 0.00000 0.00000 0.00356 0.00356 4.30198 R12 2.66599 -0.00001 0.00000 0.00006 0.00006 2.66605 R13 2.05393 0.00000 0.00000 0.00001 0.00001 2.05394 R14 2.05393 0.00000 0.00000 -0.00002 -0.00002 2.05391 R15 2.69857 0.00000 0.00000 -0.00008 -0.00008 2.69849 R16 2.70692 0.00000 0.00000 0.00003 0.00003 2.70695 R17 2.04283 0.00000 0.00000 0.00001 0.00001 2.04284 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.04283 0.00000 0.00000 -0.00001 -0.00001 2.04282 R20 2.04130 0.00000 0.00000 0.00001 0.00001 2.04131 A1 2.07584 0.00000 0.00000 -0.00176 -0.00177 2.07408 A2 2.03790 0.00000 0.00000 0.00045 0.00046 2.03836 A3 1.51856 0.00000 0.00000 0.00417 0.00417 1.52273 A4 2.10019 0.00000 0.00000 0.00072 0.00072 2.10091 A5 1.58375 0.00000 0.00000 -0.00022 -0.00022 1.58353 A6 1.95373 0.00000 0.00000 -0.00269 -0.00269 1.95104 A7 1.97755 0.00000 0.00000 -0.00024 -0.00027 1.97728 A8 2.13043 0.00000 0.00000 -0.00015 -0.00014 2.13030 A9 2.17519 0.00000 0.00000 0.00036 0.00037 2.17556 A10 1.97754 0.00000 0.00000 0.00021 0.00019 1.97773 A11 2.17521 0.00000 0.00000 -0.00032 -0.00031 2.17490 A12 2.13042 0.00000 0.00000 0.00012 0.00013 2.13055 A13 2.07574 0.00000 0.00000 0.00161 0.00160 2.07733 A14 2.03791 0.00000 0.00000 -0.00057 -0.00056 2.03734 A15 1.51872 0.00000 0.00000 -0.00224 -0.00224 1.51647 A16 2.10022 0.00000 0.00000 -0.00005 -0.00005 2.10016 A17 1.58380 0.00000 0.00000 -0.00130 -0.00129 1.58251 A18 1.95369 0.00000 0.00000 0.00130 0.00130 1.95499 A19 2.03608 0.00000 0.00000 0.00029 0.00028 2.03636 A20 2.12249 0.00000 0.00000 -0.00008 -0.00008 2.12241 A21 2.10890 0.00000 0.00000 -0.00006 -0.00006 2.10884 A22 2.03610 0.00000 0.00000 -0.00033 -0.00034 2.03576 A23 2.12248 0.00000 0.00000 0.00015 0.00015 2.12263 A24 2.10889 0.00000 0.00000 0.00014 0.00014 2.10904 A25 1.25108 0.00000 0.00000 0.00003 0.00002 1.25111 A26 2.00375 -0.00001 0.00000 0.00110 0.00109 2.00484 A27 1.92103 0.00000 0.00000 -0.00437 -0.00436 1.91666 A28 2.00381 0.00000 0.00000 -0.00242 -0.00242 2.00139 A29 1.92051 0.00001 0.00000 0.00531 0.00532 1.92583 A30 2.16085 0.00000 0.00000 0.00026 0.00025 2.16110 A31 2.15374 0.00000 0.00000 -0.00001 -0.00001 2.15373 A32 2.15607 0.00000 0.00000 0.00002 0.00002 2.15609 A33 1.97338 0.00000 0.00000 -0.00001 -0.00001 1.97337 A34 2.15373 0.00000 0.00000 0.00003 0.00003 2.15377 A35 2.15607 0.00000 0.00000 -0.00004 -0.00004 2.15603 A36 1.97338 0.00000 0.00000 0.00001 0.00001 1.97339 D1 0.64930 0.00000 0.00000 0.01017 0.01017 0.65947 D2 -2.48653 0.00000 0.00000 0.01407 0.01407 -2.47246 D3 -2.88174 0.00000 0.00000 0.00879 0.00879 -2.87295 D4 0.26561 0.00000 0.00000 0.01269 0.01269 0.27830 D5 -0.90741 0.00000 0.00000 0.00801 0.00801 -0.89939 D6 2.23995 0.00001 0.00000 0.01191 0.01192 2.25186 D7 -0.67065 0.00000 0.00000 -0.00243 -0.00242 -0.67307 D8 2.65907 0.00000 0.00000 -0.00216 -0.00216 2.65691 D9 2.87459 0.00000 0.00000 -0.00090 -0.00090 2.87368 D10 -0.07887 0.00000 0.00000 -0.00064 -0.00064 -0.07952 D11 0.84761 0.00000 0.00000 0.00225 0.00225 0.84986 D12 -2.10585 0.00000 0.00000 0.00251 0.00251 -2.10334 D13 1.10298 0.00000 0.00000 -0.00279 -0.00280 1.10018 D14 -0.80827 0.00000 0.00000 0.00011 0.00011 -0.80816 D15 2.94022 0.00001 0.00000 0.00408 0.00407 2.94430 D16 -0.97289 0.00000 0.00000 -0.00099 -0.00098 -0.97388 D17 -2.88414 0.00000 0.00000 0.00191 0.00192 -2.88222 D18 0.86435 0.00001 0.00000 0.00589 0.00589 0.87024 D19 -3.12570 0.00000 0.00000 -0.00092 -0.00093 -3.12663 D20 1.24623 0.00000 0.00000 0.00198 0.00198 1.24821 D21 -1.28846 0.00000 0.00000 0.00595 0.00594 -1.28252 D22 0.00033 0.00000 0.00000 -0.01298 -0.01298 -0.01266 D23 -3.13504 0.00000 0.00000 -0.01538 -0.01538 3.13276 D24 3.13598 0.00000 0.00000 -0.01700 -0.01700 3.11898 D25 0.00061 0.00000 0.00000 -0.01940 -0.01940 -0.01879 D26 3.13338 0.00000 0.00000 -0.00293 -0.00293 3.13044 D27 -0.00735 0.00000 0.00000 -0.00303 -0.00303 -0.01038 D28 -0.00178 0.00000 0.00000 0.00142 0.00142 -0.00036 D29 3.14067 0.00000 0.00000 0.00133 0.00133 -3.14118 D30 -0.64982 0.00000 0.00000 0.00983 0.00983 -0.63998 D31 2.88142 0.00000 0.00000 0.00721 0.00721 2.88864 D32 0.90705 0.00000 0.00000 0.00701 0.00701 0.91406 D33 2.48573 0.00000 0.00000 0.01216 0.01216 2.49789 D34 -0.26621 0.00000 0.00000 0.00954 0.00954 -0.25667 D35 -2.24058 0.00000 0.00000 0.00934 0.00934 -2.23125 D36 0.00168 0.00000 0.00000 -0.00016 -0.00016 0.00152 D37 -3.14076 0.00000 0.00000 0.00020 0.00020 -3.14056 D38 -3.13317 0.00000 0.00000 -0.00276 -0.00276 -3.13593 D39 0.00758 0.00000 0.00000 -0.00240 -0.00240 0.00518 D40 0.67083 0.00000 0.00000 -0.00208 -0.00208 0.66874 D41 -2.65892 0.00000 0.00000 -0.00124 -0.00124 -2.66016 D42 -2.87462 0.00000 0.00000 0.00054 0.00054 -2.87408 D43 0.07882 0.00000 0.00000 0.00138 0.00138 0.08020 D44 -0.84765 0.00000 0.00000 0.00123 0.00123 -0.84643 D45 2.10579 0.00000 0.00000 0.00206 0.00207 2.10786 D46 -1.10286 0.00000 0.00000 -0.00130 -0.00130 -1.10416 D47 0.80831 0.00000 0.00000 0.00038 0.00039 0.80870 D48 -2.94080 0.00000 0.00000 0.00475 0.00476 -2.93604 D49 0.97289 0.00000 0.00000 0.00041 0.00041 0.97330 D50 2.88407 0.00000 0.00000 0.00209 0.00209 2.88616 D51 -0.86504 0.00001 0.00000 0.00646 0.00646 -0.85858 D52 3.12575 0.00000 0.00000 0.00008 0.00008 3.12583 D53 -1.24626 0.00000 0.00000 0.00176 0.00176 -1.24450 D54 1.28781 0.00000 0.00000 0.00613 0.00614 1.29395 D55 -0.00002 0.00000 0.00000 -0.00118 -0.00118 -0.00120 D56 2.95500 0.00000 0.00000 -0.00144 -0.00144 2.95357 D57 -2.95502 0.00000 0.00000 -0.00201 -0.00201 -2.95703 D58 0.00000 0.00000 0.00000 -0.00227 -0.00227 -0.00227 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.038841 0.001800 NO RMS Displacement 0.009172 0.001200 NO Predicted change in Energy=-2.348348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000568 0.704469 1.327169 2 6 0 -1.245145 0.146312 0.743285 3 6 0 -1.243475 0.134171 -0.745812 4 6 0 -0.003886 0.698327 -1.336625 5 6 0 0.608714 1.787453 -0.713536 6 6 0 0.611885 1.790536 0.697270 7 1 0 1.214287 2.505540 1.251521 8 1 0 0.169246 0.500382 -2.395146 9 1 0 1.207068 2.501478 -1.273433 10 1 0 0.177712 0.509535 2.385532 11 16 0 1.141974 -0.745004 -0.000104 12 8 0 0.640798 -2.082147 0.000831 13 8 0 2.536124 -0.416056 0.008027 14 6 0 -2.245442 -0.327905 -1.503483 15 6 0 -2.256660 -0.284211 1.506643 16 1 0 -3.158990 -0.738191 -1.096403 17 1 0 -2.225351 -0.329149 -2.583505 18 1 0 -3.176742 -0.684935 1.104824 19 1 0 -2.238648 -0.266699 2.586565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484675 0.000000 3 C 2.483975 1.489148 0.000000 4 C 2.663804 2.484245 1.484558 0.000000 5 C 2.388969 2.872711 2.482939 1.396322 0.000000 6 C 1.396432 2.480756 2.875481 2.389314 1.410813 7 H 2.173176 3.445732 3.956428 3.383558 2.178031 8 H 3.731719 3.460581 2.202315 1.090699 2.162752 9 H 3.383491 3.953139 3.447852 2.172960 1.086896 10 H 1.090647 2.203049 3.459188 3.731363 3.379802 11 S 2.272759 2.654319 2.649415 2.276508 2.684529 12 O 3.151872 3.012316 3.003337 3.152054 3.935118 13 O 3.069977 3.892924 3.893122 3.082465 3.015131 14 C 3.758051 2.504685 1.338476 2.470945 3.639364 15 C 2.470785 1.338368 2.505024 3.758263 4.175088 16 H 4.235301 2.798143 2.133806 3.475050 4.552039 17 H 4.616974 3.500629 2.134446 2.746875 4.001089 18 H 3.474936 2.133717 2.798805 4.235694 4.873276 19 H 2.746513 2.134316 3.500830 4.617018 4.818473 6 7 8 9 10 6 C 0.000000 7 H 1.086882 0.000000 8 H 3.379862 4.290799 0.000000 9 H 2.177924 2.524968 2.517876 0.000000 10 H 2.163261 2.518830 4.780694 4.291321 0.000000 11 S 2.682590 3.483940 2.869393 3.487872 2.862678 12 O 3.934912 4.789571 3.554226 4.791036 3.552191 13 O 3.007790 3.439368 3.495313 3.452612 3.474386 14 C 4.182754 5.252446 2.704042 4.469694 4.658049 15 C 3.631558 4.460412 4.660962 5.242738 2.707147 16 H 4.881723 5.929594 3.781263 5.439601 4.981392 17 H 4.827676 5.879966 2.541199 4.637913 5.582958 18 H 4.543979 5.429713 4.985018 5.918371 3.784089 19 H 3.990888 4.624977 5.586037 5.868164 2.545928 11 12 13 14 15 11 S 0.000000 12 O 1.427980 0.000000 13 O 1.432456 2.523524 0.000000 14 C 3.729438 3.697393 5.015557 0.000000 15 C 3.746108 3.727641 5.023347 3.010464 0.000000 16 H 4.438492 4.177145 5.810152 1.081026 2.792158 17 H 4.264478 4.238704 5.421737 1.080209 4.090515 18 H 4.458226 4.212436 5.823410 2.792500 1.081012 19 H 4.283484 4.274703 5.428593 4.090512 1.080215 16 17 18 19 16 H 0.000000 17 H 1.802906 0.000000 18 H 2.201943 3.825637 0.000000 19 H 3.825388 5.170465 1.802914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023083 0.746597 -1.305028 2 6 0 1.259361 0.150246 -0.739129 3 6 0 1.256470 0.090374 0.748812 4 6 0 0.025600 0.654941 1.357198 5 6 0 -0.569177 1.773104 0.769264 6 6 0 -0.571325 1.821490 -0.640718 7 1 0 -1.161900 2.563400 -1.171852 8 1 0 -0.151388 0.425923 2.408792 9 1 0 -1.156490 2.478232 1.351674 10 1 0 -0.156407 0.588556 -2.369132 11 16 0 -1.142139 -0.726359 -0.025149 12 8 0 -0.662285 -2.070589 -0.068895 13 8 0 -2.530878 -0.375177 -0.022972 14 6 0 2.250442 -0.411654 1.491448 15 6 0 2.264431 -0.271610 -1.515725 16 1 0 3.157632 -0.823155 1.071578 17 1 0 2.229587 -0.447221 2.570870 18 1 0 3.177747 -0.699606 -1.126804 19 1 0 2.247444 -0.219181 -2.594533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4565837 0.9993569 0.9238652 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 347.0887432184 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.019272 0.000550 0.000330 Ang= -2.21 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) = 0.177674242664E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0005 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 0.000011294 -0.000100624 0.000009452 2 6 0.000005157 0.000025323 -0.000026189 3 6 0.000072277 -0.000002616 -0.000010024 4 6 0.000052849 -0.000050887 0.000040608 5 6 -0.000080937 0.000058859 0.000016637 6 6 0.000033506 0.000103712 -0.000070120 7 1 0.000001413 0.000006090 -0.000004621 8 1 0.000029633 0.000007214 0.000010250 9 1 0.000015761 -0.000018349 0.000005762 10 1 -0.000049900 0.000059486 0.000026379 11 16 -0.000116478 -0.000024074 0.000207927 12 8 0.000011865 -0.000029392 -0.000015645 13 8 -0.000016699 -0.000004402 -0.000169515 14 6 -0.000009987 0.000056813 -0.000008144 15 6 0.000041372 -0.000099100 -0.000013945 16 1 -0.000006872 0.000015506 0.000003055 17 1 0.000000296 -0.000005362 -0.000000720 18 1 0.000003330 0.000000000 0.000001548 19 1 0.000002117 0.000001804 -0.000002695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207927 RMS 0.000053430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111938 RMS 0.000033392 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05277 0.00174 0.00423 0.00965 0.01082 Eigenvalues --- 0.01364 0.01469 0.01541 0.01728 0.01760 Eigenvalues --- 0.01793 0.01933 0.02324 0.02334 0.02660 Eigenvalues --- 0.04118 0.04284 0.04441 0.04450 0.04751 Eigenvalues --- 0.05495 0.06887 0.08502 0.08568 0.09270 Eigenvalues --- 0.10105 0.10366 0.10675 0.10738 0.11157 Eigenvalues --- 0.13483 0.14616 0.16665 0.25890 0.25991 Eigenvalues --- 0.26656 0.26826 0.26895 0.27372 0.27926 Eigenvalues --- 0.28026 0.33523 0.33843 0.36287 0.39602 Eigenvalues --- 0.49305 0.52733 0.53402 0.59959 0.75787 Eigenvalues --- 0.76422 Eigenvectors required to have negative eigenvalues: R11 R4 D40 D7 D1 1 0.55107 0.55034 -0.17863 0.17775 -0.17172 D30 D41 D8 R12 D33 1 0.17158 -0.16313 0.16224 0.13518 0.12522 RFO step: Lambda0=1.833456539D-08 Lambda=-1.04995299D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00892913 RMS(Int)= 0.00002278 Iteration 2 RMS(Cart)= 0.00003778 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80563 -0.00002 0.00000 -0.00019 -0.00019 2.80544 R2 2.63887 0.00011 0.00000 -0.00012 -0.00012 2.63875 R3 2.06102 0.00001 0.00000 0.00007 0.00007 2.06109 R4 4.29489 0.00000 0.00000 0.00377 0.00376 4.29866 R5 2.81408 -0.00003 0.00000 0.00001 0.00002 2.81410 R6 2.52915 -0.00001 0.00000 0.00011 0.00011 2.52926 R7 2.80541 -0.00008 0.00000 0.00004 0.00004 2.80545 R8 2.52935 -0.00001 0.00000 -0.00010 -0.00010 2.52926 R9 2.63867 0.00001 0.00000 0.00009 0.00009 2.63876 R10 2.06112 -0.00001 0.00000 -0.00003 -0.00003 2.06109 R11 4.30198 -0.00003 0.00000 -0.00335 -0.00335 4.29863 R12 2.66605 -0.00003 0.00000 -0.00007 -0.00006 2.66599 R13 2.05394 -0.00001 0.00000 -0.00001 -0.00001 2.05393 R14 2.05391 0.00000 0.00000 0.00002 0.00002 2.05393 R15 2.69849 0.00002 0.00000 0.00007 0.00007 2.69856 R16 2.70695 -0.00002 0.00000 -0.00004 -0.00004 2.70691 R17 2.04284 0.00000 0.00000 -0.00001 -0.00001 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.04282 0.00000 0.00000 0.00001 0.00001 2.04283 R20 2.04131 0.00000 0.00000 -0.00001 -0.00001 2.04130 A1 2.07408 -0.00001 0.00000 0.00172 0.00171 2.07579 A2 2.03836 0.00002 0.00000 -0.00047 -0.00046 2.03791 A3 1.52273 -0.00007 0.00000 -0.00406 -0.00406 1.51866 A4 2.10091 -0.00001 0.00000 -0.00067 -0.00067 2.10024 A5 1.58353 0.00005 0.00000 0.00018 0.00019 1.58372 A6 1.95104 0.00002 0.00000 0.00261 0.00261 1.95365 A7 1.97728 -0.00001 0.00000 0.00030 0.00028 1.97756 A8 2.13030 0.00002 0.00000 0.00011 0.00012 2.13042 A9 2.17556 -0.00001 0.00000 -0.00038 -0.00037 2.17519 A10 1.97773 0.00003 0.00000 -0.00015 -0.00018 1.97755 A11 2.17490 0.00000 0.00000 0.00028 0.00029 2.17520 A12 2.13055 -0.00002 0.00000 -0.00014 -0.00013 2.13042 A13 2.07733 0.00001 0.00000 -0.00154 -0.00155 2.07578 A14 2.03734 0.00000 0.00000 0.00056 0.00057 2.03791 A15 1.51647 -0.00005 0.00000 0.00221 0.00221 1.51868 A16 2.10016 -0.00001 0.00000 0.00007 0.00007 2.10023 A17 1.58251 0.00007 0.00000 0.00120 0.00121 1.58372 A18 1.95499 -0.00001 0.00000 -0.00135 -0.00135 1.95364 A19 2.03636 0.00000 0.00000 -0.00026 -0.00026 2.03610 A20 2.12241 0.00000 0.00000 0.00007 0.00008 2.12249 A21 2.10884 0.00000 0.00000 0.00005 0.00005 2.10889 A22 2.03576 -0.00002 0.00000 0.00034 0.00034 2.03610 A23 2.12263 0.00002 0.00000 -0.00014 -0.00014 2.12249 A24 2.10904 0.00000 0.00000 -0.00015 -0.00014 2.10889 A25 1.25111 0.00000 0.00000 -0.00003 -0.00004 1.25107 A26 2.00484 0.00003 0.00000 -0.00118 -0.00118 2.00366 A27 1.91666 0.00004 0.00000 0.00412 0.00413 1.92079 A28 2.00139 0.00004 0.00000 0.00226 0.00226 2.00365 A29 1.92583 -0.00009 0.00000 -0.00494 -0.00493 1.92090 A30 2.16110 -0.00001 0.00000 -0.00016 -0.00017 2.16092 A31 2.15373 -0.00001 0.00000 0.00001 0.00001 2.15374 A32 2.15609 0.00000 0.00000 -0.00002 -0.00002 2.15607 A33 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 A34 2.15377 0.00000 0.00000 -0.00003 -0.00003 2.15374 A35 2.15603 0.00000 0.00000 0.00004 0.00004 2.15607 A36 1.97339 0.00000 0.00000 -0.00001 -0.00001 1.97338 D1 0.65947 -0.00003 0.00000 -0.00997 -0.00997 0.64950 D2 -2.47246 -0.00003 0.00000 -0.01350 -0.01351 -2.48596 D3 -2.87295 -0.00004 0.00000 -0.00858 -0.00858 -2.88153 D4 0.27830 -0.00005 0.00000 -0.01212 -0.01212 0.26619 D5 -0.89939 -0.00005 0.00000 -0.00784 -0.00784 -0.90723 D6 2.25186 -0.00005 0.00000 -0.01138 -0.01138 2.24049 D7 -0.67307 0.00000 0.00000 0.00237 0.00237 -0.67070 D8 2.65691 0.00002 0.00000 0.00207 0.00207 2.65899 D9 2.87368 0.00001 0.00000 0.00085 0.00085 2.87454 D10 -0.07952 0.00002 0.00000 0.00056 0.00056 -0.07896 D11 0.84986 -0.00005 0.00000 -0.00219 -0.00219 0.84767 D12 -2.10334 -0.00003 0.00000 -0.00249 -0.00249 -2.10583 D13 1.10018 0.00004 0.00000 0.00271 0.00271 1.10289 D14 -0.80816 0.00001 0.00000 -0.00003 -0.00003 -0.80819 D15 2.94430 -0.00007 0.00000 -0.00368 -0.00369 2.94061 D16 -0.97388 0.00005 0.00000 0.00095 0.00095 -0.97293 D17 -2.88222 0.00002 0.00000 -0.00179 -0.00179 -2.88401 D18 0.87024 -0.00006 0.00000 -0.00544 -0.00545 0.86479 D19 -3.12663 0.00004 0.00000 0.00088 0.00088 -3.12575 D20 1.24821 0.00000 0.00000 -0.00186 -0.00186 1.24635 D21 -1.28252 -0.00007 0.00000 -0.00551 -0.00552 -1.28803 D22 -0.01266 0.00004 0.00000 0.01269 0.01269 0.00003 D23 3.13276 0.00004 0.00000 0.01518 0.01518 -3.13524 D24 3.11898 0.00004 0.00000 0.01633 0.01633 3.13531 D25 -0.01879 0.00004 0.00000 0.01883 0.01883 0.00004 D26 3.13044 0.00000 0.00000 0.00274 0.00274 3.13318 D27 -0.01038 0.00000 0.00000 0.00277 0.00277 -0.00761 D28 -0.00036 0.00000 0.00000 -0.00122 -0.00121 -0.00157 D29 -3.14118 0.00000 0.00000 -0.00118 -0.00118 3.14082 D30 -0.63998 -0.00004 0.00000 -0.00957 -0.00956 -0.64955 D31 2.88864 -0.00003 0.00000 -0.00714 -0.00714 2.88150 D32 0.91406 0.00001 0.00000 -0.00686 -0.00686 0.90720 D33 2.49789 -0.00004 0.00000 -0.01199 -0.01198 2.48591 D34 -0.25667 -0.00003 0.00000 -0.00956 -0.00956 -0.26623 D35 -2.23125 0.00001 0.00000 -0.00928 -0.00928 -2.24053 D36 0.00152 0.00001 0.00000 0.00005 0.00005 0.00156 D37 -3.14056 0.00000 0.00000 -0.00026 -0.00026 -3.14082 D38 -3.13593 0.00002 0.00000 0.00275 0.00275 -3.13318 D39 0.00518 0.00001 0.00000 0.00244 0.00244 0.00762 D40 0.66874 0.00000 0.00000 0.00197 0.00196 0.67071 D41 -2.66016 -0.00001 0.00000 0.00118 0.00118 -2.65898 D42 -2.87408 -0.00001 0.00000 -0.00045 -0.00046 -2.87454 D43 0.08020 -0.00002 0.00000 -0.00124 -0.00124 0.07896 D44 -0.84643 0.00002 0.00000 -0.00126 -0.00125 -0.84768 D45 2.10786 0.00001 0.00000 -0.00204 -0.00204 2.10582 D46 -1.10416 -0.00003 0.00000 0.00128 0.00128 -1.10288 D47 0.80870 0.00000 0.00000 -0.00048 -0.00048 0.80822 D48 -2.93604 -0.00009 0.00000 -0.00443 -0.00442 -2.94046 D49 0.97330 -0.00003 0.00000 -0.00037 -0.00037 0.97293 D50 2.88616 0.00000 0.00000 -0.00212 -0.00213 2.88403 D51 -0.85858 -0.00009 0.00000 -0.00607 -0.00607 -0.86465 D52 3.12583 -0.00001 0.00000 -0.00008 -0.00007 3.12575 D53 -1.24450 0.00002 0.00000 -0.00183 -0.00183 -1.24634 D54 1.29395 -0.00007 0.00000 -0.00578 -0.00578 1.28817 D55 -0.00120 0.00001 0.00000 0.00120 0.00120 0.00001 D56 2.95357 0.00000 0.00000 0.00150 0.00150 2.95507 D57 -2.95703 0.00002 0.00000 0.00198 0.00198 -2.95506 D58 -0.00227 0.00001 0.00000 0.00227 0.00227 0.00000 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.037721 0.001800 NO RMS Displacement 0.008930 0.001200 NO Predicted change in Energy=-5.254249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002445 0.710911 1.327519 2 6 0 -1.244557 0.145585 0.743112 3 6 0 -1.243585 0.135652 -0.746011 4 6 0 -0.000685 0.693107 -1.336280 5 6 0 0.610866 1.784837 -0.716618 6 6 0 0.609930 1.794267 0.694129 7 1 0 1.210141 2.512365 1.246774 8 1 0 0.174888 0.490246 -2.393451 9 1 0 1.211818 2.495485 -1.278017 10 1 0 0.171727 0.522201 2.387539 11 16 0 1.140572 -0.745690 0.006037 12 8 0 0.638868 -2.082647 0.014623 13 8 0 2.534911 -0.417541 0.004883 14 6 0 -2.249566 -0.316511 -1.504253 15 6 0 -2.251514 -0.296476 1.506003 16 1 0 -3.166586 -0.719505 -1.097717 17 1 0 -2.229697 -0.315960 -2.584280 18 1 0 -3.167991 -0.704896 1.103678 19 1 0 -2.233057 -0.281523 2.585951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484577 0.000000 3 C 2.484126 1.489157 0.000000 4 C 2.663859 2.484124 1.484578 0.000000 5 C 2.389134 2.874118 2.481866 1.396370 0.000000 6 C 1.396369 2.481870 2.874113 2.389135 1.410779 7 H 2.173043 3.446863 3.954835 3.383484 2.177920 8 H 3.731724 3.460007 2.202694 1.090683 2.162825 9 H 3.383483 3.954842 3.446860 2.173045 1.086891 10 H 1.090683 2.202690 3.460010 3.731724 3.379776 11 S 2.274751 2.650753 2.650763 2.274735 2.684471 12 O 3.152610 3.007159 3.007166 3.152582 3.936105 13 O 3.075865 3.891847 3.891902 3.075956 3.012139 14 C 3.758202 2.504840 1.338425 2.470831 3.635671 15 C 2.470830 1.338425 2.504840 3.758201 4.179130 16 H 4.235522 2.798433 2.133758 3.474955 4.548198 17 H 4.617065 3.500723 2.134385 2.746673 3.996286 18 H 3.474953 2.133758 2.798430 4.235521 4.877705 19 H 2.746672 2.134386 3.500723 4.617064 4.823349 6 7 8 9 10 6 C 0.000000 7 H 1.086891 0.000000 8 H 3.379776 4.290915 0.000000 9 H 2.177920 2.524848 2.518016 0.000000 10 H 2.162825 2.518015 4.781098 4.290914 0.000000 11 S 2.684480 3.487003 2.866640 3.486988 2.866664 12 O 3.936118 4.791522 3.554416 4.791501 3.554460 13 O 3.012093 3.446978 3.485082 3.447047 3.484939 14 C 4.179113 5.247881 2.705458 4.465387 4.659629 15 C 3.635685 4.465405 4.659624 5.247903 2.705446 16 H 4.877687 5.924302 3.782575 5.434987 4.983290 17 H 4.823329 5.874425 2.543307 4.631908 5.584652 18 H 4.548212 5.435005 4.983284 5.924326 3.782564 19 H 3.996307 4.631934 5.584646 5.874451 2.543291 11 12 13 14 15 11 S 0.000000 12 O 1.428017 0.000000 13 O 1.432433 2.523420 0.000000 14 C 3.736068 3.710697 5.017860 0.000000 15 C 3.736033 3.710651 5.017757 3.010323 0.000000 16 H 4.446411 4.192486 5.814979 1.081019 2.792072 17 H 4.272367 4.254896 5.423612 1.080209 4.090387 18 H 4.446369 4.192424 5.814896 2.792070 1.081019 19 H 4.272327 4.254848 5.423461 4.090387 1.080209 16 17 18 19 16 H 0.000000 17 H 1.802908 0.000000 18 H 2.201444 3.825271 0.000000 19 H 3.825273 5.170346 1.802908 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023638 0.701949 -1.331972 2 6 0 1.257245 0.121268 -0.744610 3 6 0 1.257291 0.121386 0.744546 4 6 0 0.023699 0.702123 1.331887 5 6 0 -0.571244 1.799057 0.705289 6 6 0 -0.571273 1.798966 -0.705490 7 1 0 -1.160649 2.522598 -1.262559 8 1 0 -0.154183 0.509152 2.390523 9 1 0 -1.160600 2.522759 1.262289 10 1 0 -0.154291 0.508840 -2.390575 11 16 0 -1.140910 -0.727711 0.000091 12 8 0 -0.660119 -2.072358 0.000187 13 8 0 -2.529962 -0.377856 -0.000018 14 6 0 2.256696 -0.341293 1.505136 15 6 0 2.256585 -0.341574 -1.505187 16 1 0 3.167001 -0.761270 1.100703 17 1 0 2.237689 -0.333155 2.585147 18 1 0 3.166900 -0.761517 -1.100741 19 1 0 2.237513 -0.333611 -2.585199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558306 0.9999410 0.9241321 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 347.0962104421 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.018839 -0.000566 -0.000296 Ang= 2.16 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) = 0.177621673645E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0005 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 -0.000005997 -0.000006499 0.000004617 2 6 0.000000476 -0.000000571 -0.000000241 3 6 0.000000805 -0.000000584 0.000000990 4 6 -0.000003747 -0.000005148 -0.000004914 5 6 0.000002665 0.000008528 0.000003865 6 6 0.000002795 0.000007969 -0.000004636 7 1 0.000001598 -0.000000387 -0.000000327 8 1 -0.000000285 -0.000000557 -0.000000164 9 1 0.000001270 -0.000000468 0.000000426 10 1 0.000000168 -0.000000389 -0.000000025 11 16 0.000000804 -0.000001171 0.000004021 12 8 -0.000000051 -0.000000224 -0.000000974 13 8 -0.000000560 0.000000027 -0.000002214 14 6 0.000000339 -0.000000501 -0.000000261 15 6 -0.000000246 -0.000000072 -0.000000201 16 1 -0.000000145 0.000000168 0.000000043 17 1 -0.000000022 -0.000000068 -0.000000027 18 1 0.000000062 -0.000000020 0.000000100 19 1 0.000000071 -0.000000035 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008528 RMS 0.000002598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009781 RMS 0.000001349 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05213 0.00196 0.00420 0.00966 0.01196 Eigenvalues --- 0.01384 0.01463 0.01572 0.01731 0.01753 Eigenvalues --- 0.01790 0.01932 0.02324 0.02337 0.02660 Eigenvalues --- 0.04113 0.04286 0.04441 0.04450 0.04748 Eigenvalues --- 0.05561 0.06881 0.08502 0.08568 0.09261 Eigenvalues --- 0.10103 0.10366 0.10675 0.10738 0.11157 Eigenvalues --- 0.13485 0.14616 0.16665 0.25890 0.25991 Eigenvalues --- 0.26654 0.26826 0.26895 0.27372 0.27926 Eigenvalues --- 0.28026 0.33524 0.33843 0.36224 0.39597 Eigenvalues --- 0.49305 0.52731 0.53400 0.59795 0.75787 Eigenvalues --- 0.76421 Eigenvectors required to have negative eigenvalues: R11 R4 D7 D40 D1 1 0.55267 0.55180 0.17827 -0.17808 -0.17274 D30 D41 D8 R12 A25 1 0.17055 -0.15947 0.15940 0.13422 -0.12502 RFO step: Lambda0=1.169115152D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004005 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 2.80544 0.00000 0.00000 0.00000 0.00000 2.80544 R2 2.63875 0.00001 0.00000 0.00002 0.00002 2.63877 R3 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R4 4.29866 0.00000 0.00000 -0.00001 -0.00001 4.29864 R5 2.81410 0.00000 0.00000 0.00000 0.00000 2.81410 R6 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R7 2.80545 0.00000 0.00000 0.00000 0.00000 2.80544 R8 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R9 2.63876 0.00001 0.00000 0.00002 0.00002 2.63877 R10 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R11 4.29863 0.00000 0.00000 0.00001 0.00001 4.29864 R12 2.66599 0.00000 0.00000 -0.00001 -0.00001 2.66598 R13 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R14 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R15 2.69856 0.00000 0.00000 0.00000 0.00000 2.69856 R16 2.70691 0.00000 0.00000 0.00000 0.00000 2.70690 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A2 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A3 1.51866 0.00000 0.00000 0.00001 0.00001 1.51867 A4 2.10024 0.00000 0.00000 0.00000 0.00000 2.10023 A5 1.58372 0.00000 0.00000 0.00000 0.00000 1.58372 A6 1.95365 0.00000 0.00000 -0.00001 -0.00001 1.95364 A7 1.97756 0.00000 0.00000 0.00000 0.00000 1.97756 A8 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A9 2.17519 0.00000 0.00000 0.00000 0.00000 2.17519 A10 1.97755 0.00000 0.00000 0.00000 0.00000 1.97756 A11 2.17520 0.00000 0.00000 0.00000 0.00000 2.17519 A12 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A13 2.07578 0.00000 0.00000 0.00001 0.00001 2.07579 A14 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A15 1.51868 0.00000 0.00000 -0.00002 -0.00002 1.51866 A16 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A17 1.58372 0.00000 0.00000 0.00000 0.00000 1.58372 A18 1.95364 0.00000 0.00000 0.00000 0.00000 1.95364 A19 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A20 2.12249 0.00000 0.00000 0.00000 0.00000 2.12248 A21 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A22 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A23 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A24 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A25 1.25107 0.00000 0.00000 0.00000 0.00000 1.25107 A26 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A27 1.92079 0.00000 0.00000 0.00006 0.00006 1.92085 A28 2.00365 0.00000 0.00000 0.00000 0.00000 2.00365 A29 1.92090 0.00000 0.00000 -0.00006 -0.00006 1.92084 A30 2.16092 0.00000 0.00000 0.00000 0.00000 2.16092 A31 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A32 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A33 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A34 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A35 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A36 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D1 0.64950 0.00000 0.00000 0.00003 0.00003 0.64953 D2 -2.48596 0.00000 0.00000 0.00002 0.00002 -2.48594 D3 -2.88153 0.00000 0.00000 0.00003 0.00003 -2.88151 D4 0.26619 0.00000 0.00000 0.00003 0.00003 0.26621 D5 -0.90723 0.00000 0.00000 0.00002 0.00002 -0.90721 D6 2.24049 0.00000 0.00000 0.00002 0.00002 2.24050 D7 -0.67070 0.00000 0.00000 0.00000 0.00000 -0.67070 D8 2.65899 0.00000 0.00000 0.00003 0.00003 2.65902 D9 2.87454 0.00000 0.00000 0.00000 0.00000 2.87453 D10 -0.07896 0.00000 0.00000 0.00003 0.00003 -0.07893 D11 0.84767 0.00000 0.00000 0.00001 0.00001 0.84767 D12 -2.10583 0.00000 0.00000 0.00004 0.00004 -2.10579 D13 1.10289 0.00000 0.00000 0.00000 0.00000 1.10288 D14 -0.80819 0.00000 0.00000 -0.00001 -0.00001 -0.80820 D15 2.94061 0.00000 0.00000 -0.00009 -0.00009 2.94052 D16 -0.97293 0.00000 0.00000 0.00000 0.00000 -0.97293 D17 -2.88401 0.00000 0.00000 -0.00001 -0.00001 -2.88402 D18 0.86479 0.00000 0.00000 -0.00008 -0.00008 0.86471 D19 -3.12575 0.00000 0.00000 0.00000 0.00000 -3.12575 D20 1.24635 0.00000 0.00000 0.00000 0.00000 1.24635 D21 -1.28803 0.00000 0.00000 -0.00008 -0.00008 -1.28811 D22 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D23 -3.13524 0.00000 0.00000 -0.00006 -0.00006 -3.13531 D24 3.13531 0.00000 0.00000 -0.00004 -0.00004 3.13528 D25 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D26 3.13318 0.00000 0.00000 0.00000 0.00000 3.13318 D27 -0.00761 0.00000 0.00000 0.00000 0.00000 -0.00761 D28 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D29 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D30 -0.64955 0.00000 0.00000 0.00004 0.00004 -0.64951 D31 2.88150 0.00000 0.00000 0.00002 0.00002 2.88152 D32 0.90720 0.00000 0.00000 0.00003 0.00003 0.90723 D33 2.48591 0.00000 0.00000 0.00006 0.00006 2.48597 D34 -0.26623 0.00000 0.00000 0.00004 0.00004 -0.26619 D35 -2.24053 0.00000 0.00000 0.00005 0.00005 -2.24048 D36 0.00156 0.00000 0.00000 0.00002 0.00002 0.00158 D37 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14081 D38 -3.13318 0.00000 0.00000 -0.00001 -0.00001 -3.13319 D39 0.00762 0.00000 0.00000 -0.00002 -0.00002 0.00760 D40 0.67071 0.00000 0.00000 -0.00001 -0.00001 0.67070 D41 -2.65898 0.00000 0.00000 -0.00005 -0.00005 -2.65902 D42 -2.87454 0.00000 0.00000 0.00000 0.00000 -2.87454 D43 0.07896 0.00000 0.00000 -0.00003 -0.00003 0.07893 D44 -0.84768 0.00000 0.00000 0.00001 0.00001 -0.84767 D45 2.10582 0.00000 0.00000 -0.00003 -0.00003 2.10579 D46 -1.10288 0.00000 0.00000 -0.00001 -0.00001 -1.10289 D47 0.80822 0.00000 0.00000 -0.00001 -0.00001 0.80821 D48 -2.94046 0.00000 0.00000 -0.00009 -0.00009 -2.94055 D49 0.97293 0.00000 0.00000 0.00000 0.00000 0.97293 D50 2.88403 0.00000 0.00000 0.00000 0.00000 2.88403 D51 -0.86465 0.00000 0.00000 -0.00008 -0.00008 -0.86473 D52 3.12575 0.00000 0.00000 0.00000 0.00000 3.12575 D53 -1.24634 0.00000 0.00000 0.00000 0.00000 -1.24634 D54 1.28817 0.00000 0.00000 -0.00008 -0.00008 1.28809 D55 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D56 2.95507 0.00000 0.00000 -0.00004 -0.00004 2.95503 D57 -2.95506 0.00000 0.00000 0.00003 0.00003 -2.95503 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-6.096125D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4846 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3964 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2748 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4892 -DE/DX = 0.0 ! ! R6 R(2,15) 1.3384 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4846 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3384 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0907 -DE/DX = 0.0 ! ! R11 R(4,11) 2.2747 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4108 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0869 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R15 R(11,12) 1.428 -DE/DX = 0.0 ! ! R16 R(11,13) 1.4324 -DE/DX = 0.0 ! ! R17 R(14,16) 1.081 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0802 -DE/DX = 0.0 ! ! R19 R(15,18) 1.081 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9341 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.7635 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.0129 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.3346 -DE/DX = 0.0 ! ! A5 A(6,1,11) 90.7404 -DE/DX = 0.0 ! ! A6 A(10,1,11) 111.936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3057 -DE/DX = 0.0 ! ! A8 A(1,2,15) 122.0638 -DE/DX = 0.0 ! ! A9 A(3,2,15) 124.6294 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3055 -DE/DX = 0.0 ! ! A11 A(2,3,14) 124.6296 -DE/DX = 0.0 ! ! A12 A(4,3,14) 122.0639 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.9336 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.7638 -DE/DX = 0.0 ! ! A15 A(3,4,11) 87.0139 -DE/DX = 0.0 ! ! A16 A(5,4,8) 120.3345 -DE/DX = 0.0 ! ! A17 A(5,4,11) 90.7406 -DE/DX = 0.0 ! ! A18 A(8,4,11) 111.9353 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.6598 -DE/DX = 0.0 ! ! A20 A(4,5,9) 121.6096 -DE/DX = 0.0 ! ! A21 A(6,5,9) 120.8306 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.6598 -DE/DX = 0.0 ! ! A23 A(1,6,7) 121.6096 -DE/DX = 0.0 ! ! A24 A(5,6,7) 120.8306 -DE/DX = 0.0 ! ! A25 A(1,11,4) 71.6808 -DE/DX = 0.0 ! ! A26 A(1,11,12) 114.8014 -DE/DX = 0.0 ! ! A27 A(1,11,13) 110.0533 -DE/DX = 0.0 ! ! A28 A(4,11,12) 114.8006 -DE/DX = 0.0 ! ! A29 A(4,11,13) 110.0594 -DE/DX = 0.0 ! ! A30 A(12,11,13) 123.8118 -DE/DX = 0.0 ! ! A31 A(3,14,16) 123.4 -DE/DX = 0.0 ! ! A32 A(3,14,17) 123.5335 -DE/DX = 0.0 ! ! A33 A(16,14,17) 113.0664 -DE/DX = 0.0 ! ! A34 A(2,15,18) 123.4 -DE/DX = 0.0 ! ! A35 A(2,15,19) 123.5336 -DE/DX = 0.0 ! ! A36 A(18,15,19) 113.0664 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 37.2137 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -142.4353 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -165.0997 -DE/DX = 0.0 ! ! D4 D(10,1,2,15) 15.2513 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -51.9807 -DE/DX = 0.0 ! ! D6 D(11,1,2,15) 128.3704 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -38.4283 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 152.3487 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 164.6989 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) -4.5241 -DE/DX = 0.0 ! ! D11 D(11,1,6,5) 48.5677 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -120.6553 -DE/DX = 0.0 ! ! D13 D(2,1,11,4) 63.1908 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -46.306 -DE/DX = 0.0 ! ! D15 D(2,1,11,13) 168.4845 -DE/DX = 0.0 ! ! D16 D(6,1,11,4) -55.7449 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) -165.2416 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) 49.5488 -DE/DX = 0.0 ! ! D19 D(10,1,11,4) -179.0925 -DE/DX = 0.0 ! ! D20 D(10,1,11,12) 71.4107 -DE/DX = 0.0 ! ! D21 D(10,1,11,13) -73.7988 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.0018 -DE/DX = 0.0 ! ! D23 D(1,2,3,14) -179.6361 -DE/DX = 0.0 ! ! D24 D(15,2,3,4) 179.6402 -DE/DX = 0.0 ! ! D25 D(15,2,3,14) 0.0024 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) 179.5181 -DE/DX = 0.0 ! ! D27 D(1,2,15,19) -0.4362 -DE/DX = 0.0 ! ! D28 D(3,2,15,18) -0.0901 -DE/DX = 0.0 ! ! D29 D(3,2,15,19) 179.9556 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -37.2163 -DE/DX = 0.0 ! ! D31 D(2,3,4,8) 165.0977 -DE/DX = 0.0 ! ! D32 D(2,3,4,11) 51.9788 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) 142.432 -DE/DX = 0.0 ! ! D34 D(14,3,4,8) -15.2539 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -128.3728 -DE/DX = 0.0 ! ! D36 D(2,3,14,16) 0.0896 -DE/DX = 0.0 ! ! D37 D(2,3,14,17) -179.9559 -DE/DX = 0.0 ! ! D38 D(4,3,14,16) -179.5179 -DE/DX = 0.0 ! ! D39 D(4,3,14,17) 0.4366 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 38.4287 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) -152.3482 -DE/DX = 0.0 ! ! D42 D(8,4,5,6) -164.699 -DE/DX = 0.0 ! ! D43 D(8,4,5,9) 4.524 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -48.5686 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) 120.6545 -DE/DX = 0.0 ! ! D46 D(3,4,11,1) -63.1903 -DE/DX = 0.0 ! ! D47 D(3,4,11,12) 46.3076 -DE/DX = 0.0 ! ! D48 D(3,4,11,13) -168.4759 -DE/DX = 0.0 ! ! D49 D(5,4,11,1) 55.745 -DE/DX = 0.0 ! ! D50 D(5,4,11,12) 165.2428 -DE/DX = 0.0 ! ! D51 D(5,4,11,13) -49.5407 -DE/DX = 0.0 ! ! D52 D(8,4,11,1) 179.0924 -DE/DX = 0.0 ! ! D53 D(8,4,11,12) -71.4098 -DE/DX = 0.0 ! ! D54 D(8,4,11,13) 73.8068 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 0.0003 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) 169.3128 -DE/DX = 0.0 ! ! D57 D(9,5,6,1) -169.3122 -DE/DX = 0.0 ! ! D58 D(9,5,6,7) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002445 0.710911 1.327519 2 6 0 -1.244557 0.145585 0.743112 3 6 0 -1.243585 0.135652 -0.746011 4 6 0 -0.000685 0.693107 -1.336280 5 6 0 0.610866 1.784837 -0.716618 6 6 0 0.609930 1.794267 0.694129 7 1 0 1.210141 2.512365 1.246774 8 1 0 0.174888 0.490246 -2.393451 9 1 0 1.211818 2.495485 -1.278017 10 1 0 0.171727 0.522201 2.387539 11 16 0 1.140572 -0.745690 0.006037 12 8 0 0.638868 -2.082647 0.014623 13 8 0 2.534911 -0.417541 0.004883 14 6 0 -2.249566 -0.316511 -1.504253 15 6 0 -2.251514 -0.296476 1.506003 16 1 0 -3.166586 -0.719505 -1.097717 17 1 0 -2.229697 -0.315960 -2.584280 18 1 0 -3.167991 -0.704896 1.103678 19 1 0 -2.233057 -0.281523 2.585951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484577 0.000000 3 C 2.484126 1.489157 0.000000 4 C 2.663859 2.484124 1.484578 0.000000 5 C 2.389134 2.874118 2.481866 1.396370 0.000000 6 C 1.396369 2.481870 2.874113 2.389135 1.410779 7 H 2.173043 3.446863 3.954835 3.383484 2.177920 8 H 3.731724 3.460007 2.202694 1.090683 2.162825 9 H 3.383483 3.954842 3.446860 2.173045 1.086891 10 H 1.090683 2.202690 3.460010 3.731724 3.379776 11 S 2.274751 2.650753 2.650763 2.274735 2.684471 12 O 3.152610 3.007159 3.007166 3.152582 3.936105 13 O 3.075865 3.891847 3.891902 3.075956 3.012139 14 C 3.758202 2.504840 1.338425 2.470831 3.635671 15 C 2.470830 1.338425 2.504840 3.758201 4.179130 16 H 4.235522 2.798433 2.133758 3.474955 4.548198 17 H 4.617065 3.500723 2.134385 2.746673 3.996286 18 H 3.474953 2.133758 2.798430 4.235521 4.877705 19 H 2.746672 2.134386 3.500723 4.617064 4.823349 6 7 8 9 10 6 C 0.000000 7 H 1.086891 0.000000 8 H 3.379776 4.290915 0.000000 9 H 2.177920 2.524848 2.518016 0.000000 10 H 2.162825 2.518015 4.781098 4.290914 0.000000 11 S 2.684480 3.487003 2.866640 3.486988 2.866664 12 O 3.936118 4.791522 3.554416 4.791501 3.554460 13 O 3.012093 3.446978 3.485082 3.447047 3.484939 14 C 4.179113 5.247881 2.705458 4.465387 4.659629 15 C 3.635685 4.465405 4.659624 5.247903 2.705446 16 H 4.877687 5.924302 3.782575 5.434987 4.983290 17 H 4.823329 5.874425 2.543307 4.631908 5.584652 18 H 4.548212 5.435005 4.983284 5.924326 3.782564 19 H 3.996307 4.631934 5.584646 5.874451 2.543291 11 12 13 14 15 11 S 0.000000 12 O 1.428017 0.000000 13 O 1.432433 2.523420 0.000000 14 C 3.736068 3.710697 5.017860 0.000000 15 C 3.736033 3.710651 5.017757 3.010323 0.000000 16 H 4.446411 4.192486 5.814979 1.081019 2.792072 17 H 4.272367 4.254896 5.423612 1.080209 4.090387 18 H 4.446369 4.192424 5.814896 2.792070 1.081019 19 H 4.272327 4.254848 5.423461 4.090387 1.080209 16 17 18 19 16 H 0.000000 17 H 1.802908 0.000000 18 H 2.201444 3.825271 0.000000 19 H 3.825273 5.170346 1.802908 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023638 0.701949 -1.331972 2 6 0 1.257245 0.121268 -0.744610 3 6 0 1.257291 0.121386 0.744546 4 6 0 0.023699 0.702123 1.331887 5 6 0 -0.571244 1.799057 0.705289 6 6 0 -0.571273 1.798966 -0.705490 7 1 0 -1.160649 2.522598 -1.262559 8 1 0 -0.154183 0.509152 2.390523 9 1 0 -1.160600 2.522759 1.262289 10 1 0 -0.154291 0.508840 -2.390575 11 16 0 -1.140910 -0.727711 0.000091 12 8 0 -0.660119 -2.072358 0.000187 13 8 0 -2.529962 -0.377856 -0.000018 14 6 0 2.256696 -0.341293 1.505136 15 6 0 2.256585 -0.341574 -1.505187 16 1 0 3.167001 -0.761270 1.100703 17 1 0 2.237689 -0.333155 2.585147 18 1 0 3.166900 -0.761517 -1.100741 19 1 0 2.237513 -0.333611 -2.585199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558306 0.9999410 0.9241321 ********************************************************************** 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 -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55149 -0.53566 -0.53545 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43753 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00736 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12741 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27940 0.28035 Alpha virt. eigenvalues -- 0.28702 0.29232 0.32707 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 1 1 C 1S 0.11676 0.33791 -0.00254 -0.09213 0.35440 2 1PX -0.01460 0.02888 -0.04350 0.12154 0.06299 3 1PY -0.01352 0.03852 0.03314 -0.11486 -0.00750 4 1PZ 0.04908 0.11537 0.00239 -0.04385 -0.01568 5 2 C 1S 0.09110 0.34481 -0.10450 0.33239 0.31577 6 1PX -0.03977 -0.06123 -0.00825 0.14932 0.00493 7 1PY 0.00503 0.03740 0.01994 -0.07836 -0.00093 8 1PZ 0.01789 0.04870 -0.01475 0.01429 -0.20993 9 3 C 1S 0.09110 0.34482 -0.10451 0.33239 -0.31576 10 1PX -0.03977 -0.06124 -0.00824 0.14933 -0.00494 11 1PY 0.00503 0.03739 0.01994 -0.07836 0.00090 12 1PZ -0.01789 -0.04870 0.01474 -0.01429 -0.20993 13 4 C 1S 0.11676 0.33791 -0.00256 -0.09214 -0.35440 14 1PX -0.01461 0.02888 -0.04350 0.12154 -0.06299 15 1PY -0.01352 0.03850 0.03314 -0.11485 0.00750 16 1PZ -0.04907 -0.11537 -0.00240 0.04386 -0.01568 17 5 C 1S 0.09856 0.33993 0.06663 -0.33024 -0.14766 18 1PX 0.01035 0.05768 -0.01454 0.00662 -0.03959 19 1PY -0.04599 -0.10021 -0.00977 0.02539 0.06486 20 1PZ -0.02169 -0.06849 -0.01723 0.07587 -0.10456 21 6 C 1S 0.09856 0.33993 0.06664 -0.33024 0.14767 22 1PX 0.01035 0.05768 -0.01454 0.00662 0.03959 23 1PY -0.04599 -0.10020 -0.00977 0.02538 -0.06487 24 1PZ 0.02170 0.06851 0.01723 -0.07588 -0.10455 25 7 H 1S 0.02550 0.09627 0.02633 -0.12446 0.06228 26 8 H 1S 0.03627 0.10011 -0.00231 -0.01845 -0.16692 27 9 H 1S 0.02550 0.09627 0.02633 -0.12446 -0.06228 28 10 H 1S 0.03627 0.10011 -0.00230 -0.01845 0.16692 29 11 S 1S 0.62810 -0.07735 0.00828 -0.00781 0.00000 30 1PX -0.12449 0.11192 -0.35007 -0.08604 0.00001 31 1PY -0.14043 0.16593 0.30975 0.01992 -0.00001 32 1PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.06985 33 1D 0 -0.06163 0.01900 -0.00064 -0.00264 0.00000 34 1D+1 0.00001 0.00000 0.00001 0.00000 -0.00625 35 1D-1 -0.00001 0.00000 0.00000 0.00000 -0.00638 36 1D+2 0.00414 0.00174 0.09210 0.02938 0.00000 37 1D-2 -0.05949 0.02985 0.00808 -0.00292 0.00000 38 12 O 1S 0.42083 -0.19669 -0.56240 -0.11004 0.00000 39 1PX -0.10703 0.05573 0.03065 0.00360 0.00000 40 1PY 0.23457 -0.06417 -0.17916 -0.03011 0.00000 41 1PZ -0.00002 0.00000 0.00001 0.00000 -0.01696 42 13 O 1S 0.41209 -0.13343 0.57725 0.17153 -0.00001 43 1PX 0.24162 -0.04704 0.18960 0.03852 0.00000 44 1PY -0.08228 0.04799 -0.01692 -0.01957 0.00000 45 1PZ 0.00002 -0.00001 0.00001 0.00000 -0.01570 46 14 C 1S 0.02402 0.14264 -0.06700 0.34087 -0.32958 47 1PX -0.01770 -0.06696 0.02292 -0.06617 0.10261 48 1PY 0.00568 0.03289 -0.00642 0.02890 -0.04789 49 1PZ -0.01100 -0.05259 0.02271 -0.08992 0.01665 50 15 C 1S 0.02402 0.14263 -0.06700 0.34087 0.32958 51 1PX -0.01770 -0.06696 0.02292 -0.06616 -0.10261 52 1PY 0.00568 0.03290 -0.00643 0.02892 0.04790 53 1PZ 0.01100 0.05259 -0.02271 0.08992 0.01665 54 16 H 1S 0.00672 0.04787 -0.02608 0.14730 -0.10053 55 17 H 1S 0.00781 0.04628 -0.02116 0.11595 -0.14661 56 18 H 1S 0.00672 0.04787 -0.02608 0.14730 0.10053 57 19 H 1S 0.00781 0.04628 -0.02116 0.11595 0.14661 6 7 8 9 10 O O O O O Eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 1 1 C 1S 0.31688 -0.20447 -0.26492 -0.10823 0.13753 2 1PX -0.11286 -0.09027 0.07703 -0.08523 0.19287 3 1PY 0.12133 0.12461 0.00266 -0.06952 -0.21767 4 1PZ -0.00376 -0.01546 0.19795 0.08160 -0.02264 5 2 C 1S -0.11971 -0.12155 0.23372 -0.04583 0.19051 6 1PX -0.15555 0.23551 0.02928 0.02090 -0.15524 7 1PY 0.08019 -0.08183 0.00047 -0.06960 0.04925 8 1PZ 0.08321 -0.07993 0.30639 0.04344 -0.10143 9 3 C 1S 0.11970 -0.12156 0.23373 -0.04583 -0.19051 10 1PX 0.15557 0.23551 0.02925 0.02090 0.15523 11 1PY -0.08017 -0.08180 0.00042 -0.06961 -0.04926 12 1PZ 0.08322 0.07993 -0.30639 -0.04343 -0.10144 13 4 C 1S -0.31690 -0.20446 -0.26492 -0.10823 -0.13753 14 1PX 0.11286 -0.09027 0.07702 -0.08524 -0.19287 15 1PY -0.12132 0.12462 0.00264 -0.06954 0.21767 16 1PZ -0.00375 0.01544 -0.19795 -0.08159 -0.02266 17 5 C 1S -0.27863 0.30983 0.07925 -0.00746 0.26458 18 1PX -0.02590 -0.09769 -0.02881 -0.06322 -0.05932 19 1PY 0.07668 0.14630 0.10962 -0.00867 0.05440 20 1PZ -0.18831 -0.12968 -0.18144 -0.07149 0.16928 21 6 C 1S 0.27865 0.30981 0.07925 -0.00745 -0.26458 22 1PX 0.02589 -0.09769 -0.02880 -0.06322 0.05933 23 1PY -0.07670 0.14632 0.10964 -0.00866 -0.05438 24 1PZ -0.18829 0.12967 0.18143 0.07149 0.16928 25 7 H 1S 0.14214 0.18726 0.03303 -0.00971 -0.21560 26 8 H 1S -0.14249 -0.08510 -0.24371 -0.08271 -0.08066 27 9 H 1S -0.14213 0.18727 0.03303 -0.00972 0.21560 28 10 H 1S 0.14248 -0.08510 -0.24371 -0.08271 0.08065 29 11 S 1S -0.00001 -0.10136 -0.06790 0.49698 0.00000 30 1PX 0.00000 -0.07315 -0.01258 0.07365 0.00000 31 1PY -0.00001 -0.07594 -0.02616 0.08701 0.00000 32 1PZ -0.06802 0.00001 0.00000 0.00000 -0.06077 33 1D 0 0.00000 -0.00777 -0.00959 0.01132 0.00000 34 1D+1 -0.00366 0.00000 0.00000 0.00000 -0.00731 35 1D-1 -0.00852 0.00000 0.00000 0.00000 -0.00035 36 1D+2 0.00000 -0.01078 0.00665 -0.00194 0.00000 37 1D-2 0.00000 -0.01379 -0.00376 0.00755 0.00000 38 12 O 1S 0.00001 0.12838 0.04485 -0.47465 0.00000 39 1PX 0.00000 -0.02354 0.00954 -0.06323 0.00000 40 1PY 0.00000 -0.02572 -0.01970 0.26194 0.00000 41 1PZ -0.01539 0.00000 0.00000 -0.00002 -0.02991 42 13 O 1S 0.00000 0.05028 0.08246 -0.48603 0.00000 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40 1PY 0.00000 0.00000 0.00000 0.00000 1.47177 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.65726 42 13 O 1S 0.00000 1.87714 43 1PX 0.00000 0.00000 1.43363 44 1PY 0.00000 0.00000 0.00000 1.70841 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.66722 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 C 1S 1.12151 47 1PX 0.00000 1.07048 48 1PY 0.00000 0.00000 1.03787 49 1PZ 0.00000 0.00000 0.00000 1.11501 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.12151 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.07049 52 1PY 0.00000 1.03787 53 1PZ 0.00000 0.00000 1.11501 54 16 H 1S 0.00000 0.00000 0.00000 0.83612 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83988 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83612 57 19 H 1S 0.00000 0.83988 Gross orbital populations: 1 1 1 C 1S 1.12751 2 1PX 1.01089 3 1PY 1.01586 4 1PZ 1.08738 5 2 C 1S 1.09045 6 1PX 0.94758 7 1PY 0.97147 8 1PZ 0.95140 9 3 C 1S 1.09045 10 1PX 0.94759 11 1PY 0.97147 12 1PZ 0.95141 13 4 C 1S 1.12752 14 1PX 1.01088 15 1PY 1.01584 16 1PZ 1.08737 17 5 C 1S 1.10994 18 1PX 1.02882 19 1PY 1.00764 20 1PZ 0.99761 21 6 C 1S 1.10994 22 1PX 1.02880 23 1PY 1.00762 24 1PZ 0.99761 25 7 H 1S 0.83952 26 8 H 1S 0.83794 27 9 H 1S 0.83951 28 10 H 1S 0.83794 29 11 S 1S 1.73647 30 1PX 0.79630 31 1PY 0.80550 32 1PZ 0.75344 33 1D 0 0.05673 34 1D+1 0.05553 35 1D-1 0.05247 36 1D+2 0.11211 37 1D-2 0.17991 38 12 O 1S 1.87527 39 1PX 1.67112 40 1PY 1.47177 41 1PZ 1.65726 42 13 O 1S 1.87714 43 1PX 1.43363 44 1PY 1.70841 45 1PZ 1.66722 46 14 C 1S 1.12151 47 1PX 1.07048 48 1PY 1.03787 49 1PZ 1.11501 50 15 C 1S 1.12151 51 1PX 1.07049 52 1PY 1.03787 53 1PZ 1.11501 54 16 H 1S 0.83612 55 17 H 1S 0.83988 56 18 H 1S 0.83612 57 19 H 1S 0.83988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.241638 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960904 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241609 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144016 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143976 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.839515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837943 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837939 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.548449 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.675420 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.686404 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.344875 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.344878 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836122 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839884 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836123 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839883 Mulliken charges: 1 1 C -0.241638 2 C 0.039096 3 C 0.039091 4 C -0.241609 5 C -0.144016 6 C -0.143976 7 H 0.160485 8 H 0.162057 9 H 0.160487 10 H 0.162061 11 S 1.451551 12 O -0.675420 13 O -0.686404 14 C -0.344875 15 C -0.344878 16 H 0.163878 17 H 0.160116 18 H 0.163877 19 H 0.160117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079578 2 C 0.039096 3 C 0.039091 4 C -0.079552 5 C 0.016471 6 C 0.016509 11 S 1.451551 12 O -0.675420 13 O -0.686404 14 C -0.020881 15 C -0.020884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0470 Y= 1.8345 Z= 0.0001 Tot= 2.7487 N-N= 3.470962104421D+02 E-N=-6.220138821014D+02 KE=-3.451050179780D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186481 -0.936713 2 O -1.119977 -1.094122 3 O -1.089650 -0.877674 4 O -1.022313 -1.011793 5 O -0.997693 -1.002554 6 O -0.904851 -0.908445 7 O -0.864093 -0.863567 8 O -0.777378 -0.774022 9 O -0.737921 -0.626058 10 O -0.729579 -0.733718 11 O -0.644060 -0.627466 12 O -0.617331 -0.617732 13 O -0.613764 -0.577958 14 O -0.572743 -0.484887 15 O -0.554376 -0.415055 16 O -0.551486 -0.451071 17 O -0.535665 -0.520530 18 O -0.535446 -0.432064 19 O -0.520581 -0.528233 20 O -0.504636 -0.478530 21 O -0.471239 -0.405201 22 O -0.465888 -0.452445 23 O -0.443898 -0.422675 24 O -0.437525 -0.272599 25 O -0.435943 -0.314787 26 O -0.411888 -0.377115 27 O -0.398819 -0.399591 28 O -0.340163 -0.293606 29 O -0.330870 -0.355039 30 V -0.050511 -0.282268 31 V -0.014186 -0.177845 32 V 0.007364 -0.278221 33 V 0.032103 -0.242916 34 V 0.055990 -0.093527 35 V 0.066898 -0.244238 36 V 0.095031 -0.055712 37 V 0.122202 -0.216881 38 V 0.127415 -0.223671 39 V 0.141470 -0.235546 40 V 0.150975 -0.183121 41 V 0.158076 -0.210101 42 V 0.176860 -0.241725 43 V 0.187530 -0.242366 44 V 0.196710 -0.182542 45 V 0.198945 -0.214067 46 V 0.203784 -0.241561 47 V 0.206202 -0.247305 48 V 0.208459 -0.229832 49 V 0.209609 -0.229034 50 V 0.216336 -0.222804 51 V 0.217948 -0.265254 52 V 0.228987 -0.250593 53 V 0.279402 -0.094778 54 V 0.280353 -0.129487 55 V 0.287016 -0.115139 56 V 0.292317 -0.087331 57 V 0.327066 -0.036837 Total kinetic energy from orbitals=-3.451050179780D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.0024448427 ,0.7109114426,1.3275191912|C,-1.2445572831,0.145584633,0.7431121182|C, -1.2435850845,0.1356524003,-0.7460111238|C,-0.0006854161,0.6931070475, -1.3362800114|C,0.6108658741,1.7848366226,-0.7166183387|C,0.6099304548 ,1.7942666565,0.6941291009|H,1.2101406495,2.5123646871,1.2467737153|H, 0.1748878868,0.4902457511,-2.3934511684|H,1.211817928,2.4954851218,-1. 2780168665|H,0.1717274392,0.5222010738,2.3875391049|S,1.1405721203,-0. 7456900579,0.0060368963|O,0.6388683033,-2.0826468179,0.0146225239|O,2. 5349109965,-0.417541438,0.0048829689|C,-2.2495658461,-0.3165110822,-1. 5042532447|C,-2.251514084,-0.2964761146,1.5060026251|H,-3.1665859808,- 0.7195047325,-1.0977168524|H,-2.2296967601,-0.3159599895,-2.5842795152 |H,-3.167991447,-0.7048956078,1.103678298|H,-2.233056908,-0.2815225957 ,2.5859505783||Version=EM64W-G09RevD.01|State=1-A|HF=0.0177622|RMSD=3. 314e-009|RMSF=2.598e-006|Dipole=-0.7939786,0.7342116,-0.0055361|PG=C01 [X(C8H8O2S1)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:49:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0024448427,0.7109114426,1.3275191912 C,0,-1.2445572831,0.145584633,0.7431121182 C,0,-1.2435850845,0.1356524003,-0.7460111238 C,0,-0.0006854161,0.6931070475,-1.3362800114 C,0,0.6108658741,1.7848366226,-0.7166183387 C,0,0.6099304548,1.7942666565,0.6941291009 H,0,1.2101406495,2.5123646871,1.2467737153 H,0,0.1748878868,0.4902457511,-2.3934511684 H,0,1.211817928,2.4954851218,-1.2780168665 H,0,0.1717274392,0.5222010738,2.3875391049 S,0,1.1405721203,-0.7456900579,0.0060368963 O,0,0.6388683033,-2.0826468179,0.0146225239 O,0,2.5349109965,-0.417541438,0.0048829689 C,0,-2.2495658461,-0.3165110822,-1.5042532447 C,0,-2.251514084,-0.2964761146,1.5060026251 H,0,-3.1665859808,-0.7195047325,-1.0977168524 H,0,-2.2296967601,-0.3159599895,-2.5842795152 H,0,-3.167991447,-0.7048956078,1.103678298 H,0,-2.233056908,-0.2815225957,2.5859505783 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4846 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3964 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2748 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.3384 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4846 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3384 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3964 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0907 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.2747 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4108 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.428 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.4324 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.081 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0802 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.081 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9341 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.7635 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.0129 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 120.3346 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 90.7404 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 111.936 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3057 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 122.0638 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 124.6294 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.3055 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 124.6296 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 122.0639 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.9336 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.7638 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 87.0139 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 120.3345 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 90.7406 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 111.9353 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 116.6598 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 121.6096 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 120.8306 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.6598 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 121.6096 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 120.8306 calculate D2E/DX2 analytically ! ! A25 A(1,11,4) 71.6808 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 114.8014 calculate D2E/DX2 analytically ! ! A27 A(1,11,13) 110.0533 calculate D2E/DX2 analytically ! ! A28 A(4,11,12) 114.8006 calculate D2E/DX2 analytically ! ! A29 A(4,11,13) 110.0594 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 123.8118 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 123.4 calculate D2E/DX2 analytically ! ! A32 A(3,14,17) 123.5335 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 113.0664 calculate D2E/DX2 analytically ! ! A34 A(2,15,18) 123.4 calculate D2E/DX2 analytically ! ! A35 A(2,15,19) 123.5336 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 113.0664 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 37.2137 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -142.4353 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -165.0997 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,15) 15.2513 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -51.9807 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,15) 128.3704 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -38.4283 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 152.3487 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) 164.6989 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,7) -4.5241 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,5) 48.5677 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,7) -120.6553 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,4) 63.1908 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -46.306 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,13) 168.4845 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,4) -55.7449 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) -165.2416 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,13) 49.5488 calculate D2E/DX2 analytically ! ! D19 D(10,1,11,4) -179.0925 calculate D2E/DX2 analytically ! ! D20 D(10,1,11,12) 71.4107 calculate D2E/DX2 analytically ! ! D21 D(10,1,11,13) -73.7988 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 0.0018 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,14) -179.6361 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,4) 179.6402 calculate D2E/DX2 analytically ! ! D25 D(15,2,3,14) 0.0024 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,18) 179.5181 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,19) -0.4362 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,18) -0.0901 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,19) 179.9556 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -37.2163 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,8) 165.0977 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,11) 51.9788 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) 142.432 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,8) -15.2539 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -128.3728 calculate D2E/DX2 analytically ! ! D36 D(2,3,14,16) 0.0896 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,17) -179.9559 calculate D2E/DX2 analytically ! ! D38 D(4,3,14,16) -179.5179 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,17) 0.4366 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 38.4287 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,9) -152.3482 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,6) -164.699 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,9) 4.524 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,6) -48.5686 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,9) 120.6545 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,1) -63.1903 calculate D2E/DX2 analytically ! ! D47 D(3,4,11,12) 46.3076 calculate D2E/DX2 analytically ! ! D48 D(3,4,11,13) -168.4759 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,1) 55.745 calculate D2E/DX2 analytically ! ! D50 D(5,4,11,12) 165.2428 calculate D2E/DX2 analytically ! ! D51 D(5,4,11,13) -49.5407 calculate D2E/DX2 analytically ! ! D52 D(8,4,11,1) 179.0924 calculate D2E/DX2 analytically ! ! D53 D(8,4,11,12) -71.4098 calculate D2E/DX2 analytically ! ! D54 D(8,4,11,13) 73.8068 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) 0.0003 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) 169.3128 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,1) -169.3122 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,7) 0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002445 0.710911 1.327519 2 6 0 -1.244557 0.145585 0.743112 3 6 0 -1.243585 0.135652 -0.746011 4 6 0 -0.000685 0.693107 -1.336280 5 6 0 0.610866 1.784837 -0.716618 6 6 0 0.609930 1.794267 0.694129 7 1 0 1.210141 2.512365 1.246774 8 1 0 0.174888 0.490246 -2.393451 9 1 0 1.211818 2.495485 -1.278017 10 1 0 0.171727 0.522201 2.387539 11 16 0 1.140572 -0.745690 0.006037 12 8 0 0.638868 -2.082647 0.014623 13 8 0 2.534911 -0.417541 0.004883 14 6 0 -2.249566 -0.316511 -1.504253 15 6 0 -2.251514 -0.296476 1.506003 16 1 0 -3.166586 -0.719505 -1.097717 17 1 0 -2.229697 -0.315960 -2.584280 18 1 0 -3.167991 -0.704896 1.103678 19 1 0 -2.233057 -0.281523 2.585951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484577 0.000000 3 C 2.484126 1.489157 0.000000 4 C 2.663859 2.484124 1.484578 0.000000 5 C 2.389134 2.874118 2.481866 1.396370 0.000000 6 C 1.396369 2.481870 2.874113 2.389135 1.410779 7 H 2.173043 3.446863 3.954835 3.383484 2.177920 8 H 3.731724 3.460007 2.202694 1.090683 2.162825 9 H 3.383483 3.954842 3.446860 2.173045 1.086891 10 H 1.090683 2.202690 3.460010 3.731724 3.379776 11 S 2.274751 2.650753 2.650763 2.274735 2.684471 12 O 3.152610 3.007159 3.007166 3.152582 3.936105 13 O 3.075865 3.891847 3.891902 3.075956 3.012139 14 C 3.758202 2.504840 1.338425 2.470831 3.635671 15 C 2.470830 1.338425 2.504840 3.758201 4.179130 16 H 4.235522 2.798433 2.133758 3.474955 4.548198 17 H 4.617065 3.500723 2.134385 2.746673 3.996286 18 H 3.474953 2.133758 2.798430 4.235521 4.877705 19 H 2.746672 2.134386 3.500723 4.617064 4.823349 6 7 8 9 10 6 C 0.000000 7 H 1.086891 0.000000 8 H 3.379776 4.290915 0.000000 9 H 2.177920 2.524848 2.518016 0.000000 10 H 2.162825 2.518015 4.781098 4.290914 0.000000 11 S 2.684480 3.487003 2.866640 3.486988 2.866664 12 O 3.936118 4.791522 3.554416 4.791501 3.554460 13 O 3.012093 3.446978 3.485082 3.447047 3.484939 14 C 4.179113 5.247881 2.705458 4.465387 4.659629 15 C 3.635685 4.465405 4.659624 5.247903 2.705446 16 H 4.877687 5.924302 3.782575 5.434987 4.983290 17 H 4.823329 5.874425 2.543307 4.631908 5.584652 18 H 4.548212 5.435005 4.983284 5.924326 3.782564 19 H 3.996307 4.631934 5.584646 5.874451 2.543291 11 12 13 14 15 11 S 0.000000 12 O 1.428017 0.000000 13 O 1.432433 2.523420 0.000000 14 C 3.736068 3.710697 5.017860 0.000000 15 C 3.736033 3.710651 5.017757 3.010323 0.000000 16 H 4.446411 4.192486 5.814979 1.081019 2.792072 17 H 4.272367 4.254896 5.423612 1.080209 4.090387 18 H 4.446369 4.192424 5.814896 2.792070 1.081019 19 H 4.272327 4.254848 5.423461 4.090387 1.080209 16 17 18 19 16 H 0.000000 17 H 1.802908 0.000000 18 H 2.201444 3.825271 0.000000 19 H 3.825273 5.170346 1.802908 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023638 0.701949 -1.331972 2 6 0 1.257245 0.121268 -0.744610 3 6 0 1.257291 0.121386 0.744546 4 6 0 0.023699 0.702123 1.331887 5 6 0 -0.571244 1.799057 0.705289 6 6 0 -0.571273 1.798966 -0.705490 7 1 0 -1.160649 2.522598 -1.262559 8 1 0 -0.154183 0.509152 2.390523 9 1 0 -1.160600 2.522759 1.262289 10 1 0 -0.154291 0.508840 -2.390575 11 16 0 -1.140910 -0.727711 0.000091 12 8 0 -0.660119 -2.072358 0.000187 13 8 0 -2.529962 -0.377856 -0.000018 14 6 0 2.256696 -0.341293 1.505136 15 6 0 2.256585 -0.341574 -1.505187 16 1 0 3.167001 -0.761270 1.100703 17 1 0 2.237689 -0.333155 2.585147 18 1 0 3.166900 -0.761517 -1.100741 19 1 0 2.237513 -0.333611 -2.585199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558306 0.9999410 0.9241321 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.044668561195 1.326490775608 -2.517061897957 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 2.375848106892 0.229164100358 -1.407109844532 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 2.375935291423 0.229386782954 1.406988443832 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 0.044785025185 1.326819341317 2.516902592748 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 -1.079494465801 3.399725928169 1.332803242341 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 -1.079549266727 3.399553381802 -1.333183199350 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 -2.193308674827 4.767019632465 -2.385890783139 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 -0.291363316764 0.962157710220 4.517434423914 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 -2.193216679093 4.767323248481 2.385379627233 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.291567385000 0.961567868132 -4.517531594341 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 S11 Shell 11 SPD 6 bf 29 - 37 -2.156007132727 -1.375175422448 0.000172655471 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 O12 Shell 12 SP 6 bf 38 - 41 -1.247444573379 -3.916189047297 0.000353387276 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 O13 Shell 13 SP 6 bf 42 - 45 -4.780934386313 -0.714043514111 -0.000033523957 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 C14 Shell 14 SP 6 bf 46 - 49 4.264538024240 -0.644950109036 2.844294838355 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 C15 Shell 15 SP 6 bf 50 - 53 4.264328284912 -0.645480996371 -2.844391498709 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 H16 Shell 16 S 6 bf 54 - 54 5.984764802659 -1.438591680656 2.080027108117 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 H17 Shell 17 S 6 bf 55 - 55 4.228619493556 -0.629571617228 4.885220344712 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 H18 Shell 18 S 6 bf 56 - 56 5.984573747060 -1.439059488999 -2.080099257546 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 4.228286445672 -0.630433650792 -4.885317323398 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 347.0962104421 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.177621673641E-01 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 1.0005 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=2.63D-01 Max=4.77D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.23D-02 Max=8.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.57D-02 Max=1.56D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.80D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.28D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.80D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.11D-04 Max=7.95D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.06D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.07D-06 Max=4.36D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=9.29D-08 Max=8.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=2.01D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.03D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 105.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55149 -0.53566 -0.53545 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43753 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00736 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12741 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27940 0.28035 Alpha virt. eigenvalues -- 0.28702 0.29232 0.32707 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 1 1 C 1S 0.11676 0.33791 -0.00254 -0.09213 0.35440 2 1PX -0.01460 0.02888 -0.04350 0.12154 0.06299 3 1PY -0.01352 0.03852 0.03314 -0.11486 -0.00750 4 1PZ 0.04908 0.11537 0.00239 -0.04385 -0.01568 5 2 C 1S 0.09110 0.34481 -0.10450 0.33239 0.31577 6 1PX -0.03977 -0.06123 -0.00825 0.14932 0.00493 7 1PY 0.00503 0.03740 0.01994 -0.07836 -0.00093 8 1PZ 0.01789 0.04870 -0.01475 0.01429 -0.20993 9 3 C 1S 0.09110 0.34482 -0.10451 0.33239 -0.31576 10 1PX -0.03977 -0.06124 -0.00824 0.14933 -0.00494 11 1PY 0.00503 0.03739 0.01994 -0.07836 0.00090 12 1PZ -0.01789 -0.04870 0.01474 -0.01429 -0.20993 13 4 C 1S 0.11676 0.33791 -0.00256 -0.09214 -0.35440 14 1PX -0.01461 0.02888 -0.04350 0.12154 -0.06299 15 1PY -0.01352 0.03850 0.03314 -0.11485 0.00750 16 1PZ -0.04907 -0.11537 -0.00240 0.04386 -0.01568 17 5 C 1S 0.09856 0.33993 0.06663 -0.33024 -0.14766 18 1PX 0.01035 0.05768 -0.01454 0.00662 -0.03959 19 1PY -0.04599 -0.10021 -0.00977 0.02539 0.06486 20 1PZ -0.02169 -0.06849 -0.01723 0.07587 -0.10456 21 6 C 1S 0.09856 0.33993 0.06664 -0.33024 0.14767 22 1PX 0.01035 0.05768 -0.01454 0.00662 0.03959 23 1PY -0.04599 -0.10020 -0.00977 0.02538 -0.06487 24 1PZ 0.02170 0.06851 0.01723 -0.07588 -0.10455 25 7 H 1S 0.02550 0.09627 0.02633 -0.12446 0.06228 26 8 H 1S 0.03627 0.10011 -0.00231 -0.01845 -0.16692 27 9 H 1S 0.02550 0.09627 0.02633 -0.12446 -0.06228 28 10 H 1S 0.03627 0.10011 -0.00230 -0.01845 0.16692 29 11 S 1S 0.62810 -0.07735 0.00828 -0.00781 0.00000 30 1PX -0.12449 0.11192 -0.35007 -0.08604 0.00001 31 1PY -0.14043 0.16593 0.30975 0.01992 -0.00001 32 1PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.06985 33 1D 0 -0.06163 0.01900 -0.00064 -0.00264 0.00000 34 1D+1 0.00001 0.00000 0.00001 0.00000 -0.00625 35 1D-1 -0.00001 0.00000 0.00000 0.00000 -0.00638 36 1D+2 0.00414 0.00174 0.09210 0.02938 0.00000 37 1D-2 -0.05949 0.02985 0.00808 -0.00292 0.00000 38 12 O 1S 0.42083 -0.19669 -0.56240 -0.11004 0.00000 39 1PX -0.10703 0.05573 0.03065 0.00360 0.00000 40 1PY 0.23457 -0.06417 -0.17916 -0.03011 0.00000 41 1PZ -0.00002 0.00000 0.00001 0.00000 -0.01696 42 13 O 1S 0.41209 -0.13343 0.57725 0.17153 -0.00001 43 1PX 0.24162 -0.04704 0.18960 0.03852 0.00000 44 1PY -0.08228 0.04799 -0.01692 -0.01957 0.00000 45 1PZ 0.00002 -0.00001 0.00001 0.00000 -0.01570 46 14 C 1S 0.02402 0.14264 -0.06700 0.34087 -0.32958 47 1PX -0.01770 -0.06696 0.02292 -0.06617 0.10261 48 1PY 0.00568 0.03289 -0.00642 0.02890 -0.04789 49 1PZ -0.01100 -0.05259 0.02271 -0.08992 0.01665 50 15 C 1S 0.02402 0.14263 -0.06700 0.34087 0.32958 51 1PX -0.01770 -0.06696 0.02292 -0.06616 -0.10261 52 1PY 0.00568 0.03290 -0.00643 0.02892 0.04790 53 1PZ 0.01100 0.05259 -0.02271 0.08992 0.01665 54 16 H 1S 0.00672 0.04787 -0.02608 0.14730 -0.10053 55 17 H 1S 0.00781 0.04628 -0.02116 0.11595 -0.14661 56 18 H 1S 0.00672 0.04787 -0.02608 0.14730 0.10053 57 19 H 1S 0.00781 0.04628 -0.02116 0.11595 0.14661 6 7 8 9 10 O O O O O Eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 1 1 C 1S 0.31688 -0.20447 -0.26492 -0.10823 0.13753 2 1PX -0.11286 -0.09027 0.07703 -0.08523 0.19287 3 1PY 0.12133 0.12461 0.00266 -0.06952 -0.21767 4 1PZ -0.00376 -0.01546 0.19795 0.08160 -0.02264 5 2 C 1S -0.11971 -0.12155 0.23372 -0.04583 0.19051 6 1PX -0.15555 0.23551 0.02928 0.02090 -0.15524 7 1PY 0.08019 -0.08183 0.00047 -0.06960 0.04925 8 1PZ 0.08321 -0.07993 0.30639 0.04344 -0.10143 9 3 C 1S 0.11970 -0.12156 0.23373 -0.04583 -0.19051 10 1PX 0.15557 0.23551 0.02925 0.02090 0.15523 11 1PY -0.08017 -0.08180 0.00042 -0.06961 -0.04926 12 1PZ 0.08322 0.07993 -0.30639 -0.04343 -0.10144 13 4 C 1S -0.31690 -0.20446 -0.26492 -0.10823 -0.13753 14 1PX 0.11286 -0.09027 0.07702 -0.08524 -0.19287 15 1PY -0.12132 0.12462 0.00264 -0.06954 0.21767 16 1PZ -0.00375 0.01544 -0.19795 -0.08159 -0.02266 17 5 C 1S -0.27863 0.30983 0.07925 -0.00746 0.26458 18 1PX -0.02590 -0.09769 -0.02881 -0.06322 -0.05932 19 1PY 0.07668 0.14630 0.10962 -0.00867 0.05440 20 1PZ -0.18831 -0.12968 -0.18144 -0.07149 0.16928 21 6 C 1S 0.27865 0.30981 0.07925 -0.00745 -0.26458 22 1PX 0.02589 -0.09769 -0.02880 -0.06322 0.05933 23 1PY -0.07670 0.14632 0.10964 -0.00866 -0.05438 24 1PZ -0.18829 0.12967 0.18143 0.07149 0.16928 25 7 H 1S 0.14214 0.18726 0.03303 -0.00971 -0.21560 26 8 H 1S -0.14249 -0.08510 -0.24371 -0.08271 -0.08066 27 9 H 1S -0.14213 0.18727 0.03303 -0.00972 0.21560 28 10 H 1S 0.14248 -0.08510 -0.24371 -0.08271 0.08065 29 11 S 1S -0.00001 -0.10136 -0.06790 0.49698 0.00000 30 1PX 0.00000 -0.07315 -0.01258 0.07365 0.00000 31 1PY -0.00001 -0.07594 -0.02616 0.08701 0.00000 32 1PZ -0.06802 0.00001 0.00000 0.00000 -0.06077 33 1D 0 0.00000 -0.00777 -0.00959 0.01132 0.00000 34 1D+1 -0.00366 0.00000 0.00000 0.00000 -0.00731 35 1D-1 -0.00852 0.00000 0.00000 0.00000 -0.00035 36 1D+2 0.00000 -0.01078 0.00665 -0.00194 0.00000 37 1D-2 0.00000 -0.01379 -0.00376 0.00755 0.00000 38 12 O 1S 0.00001 0.12838 0.04485 -0.47465 0.00000 39 1PX 0.00000 -0.02354 0.00954 -0.06323 0.00000 40 1PY 0.00000 -0.02572 -0.01970 0.26194 0.00000 41 1PZ -0.01539 0.00000 0.00000 -0.00002 -0.02991 42 13 O 1S 0.00000 0.05028 0.08246 -0.48603 0.00000 43 1PX 0.00000 -0.02126 -0.02889 0.27170 0.00000 44 1PY 0.00000 -0.01003 -0.00181 -0.03518 0.00000 45 1PZ -0.02023 0.00000 0.00000 0.00002 -0.01958 46 14 C 1S 0.33866 0.29338 -0.18841 0.04331 0.23386 47 1PX -0.02152 0.07430 -0.05415 0.04727 0.18650 48 1PY 0.00821 -0.02652 0.02985 -0.04213 -0.07807 49 1PZ -0.01256 0.00180 -0.17648 -0.00846 0.06661 50 15 C 1S -0.33865 0.29340 -0.18840 0.04331 -0.23386 51 1PX 0.02153 0.07430 -0.05413 0.04727 -0.18649 52 1PY -0.00822 -0.02652 0.02987 -0.04213 0.07809 53 1PZ -0.01256 -0.00180 0.17648 0.00847 0.06661 54 16 H 1S 0.14107 0.18120 -0.08992 0.05700 0.19843 55 17 H 1S 0.14873 0.13594 -0.19075 0.01428 0.15124 56 18 H 1S -0.14106 0.18121 -0.08991 0.05700 -0.19843 57 19 H 1S -0.14872 0.13595 -0.19074 0.01427 -0.15124 11 12 13 14 15 O O O O O Eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 1 1 C 1S 0.01788 -0.16033 -0.07065 -0.00836 0.06551 2 1PX 0.02354 0.10773 0.25362 -0.10116 0.10312 3 1PY -0.07760 0.11567 -0.15389 -0.26926 0.07806 4 1PZ -0.27774 0.18780 0.08711 -0.01337 -0.07261 5 2 C 1S 0.10605 0.21680 0.02356 -0.01328 -0.03579 6 1PX 0.08639 0.11109 -0.17899 -0.15714 -0.05863 7 1PY -0.07183 -0.01376 0.07253 -0.18344 0.08001 8 1PZ -0.07154 -0.09381 -0.25469 0.07525 -0.00123 9 3 C 1S 0.10605 -0.21681 0.02348 -0.01327 0.03580 10 1PX 0.08639 -0.11105 -0.17902 -0.15714 0.05862 11 1PY -0.07182 0.01371 0.07258 -0.18345 -0.08002 12 1PZ 0.07154 -0.09391 0.25466 -0.07521 -0.00122 13 4 C 1S 0.01788 0.16035 -0.07060 -0.00836 -0.06551 14 1PX 0.02355 -0.10781 0.25359 -0.10114 -0.10314 15 1PY -0.07757 -0.11561 -0.15393 -0.26926 -0.07811 16 1PZ 0.27776 0.18785 -0.08704 0.01341 -0.07260 17 5 C 1S 0.04667 -0.17794 0.02420 -0.03014 0.02944 18 1PX -0.19553 0.03971 0.00187 -0.25302 -0.07459 19 1PY 0.28355 -0.11599 0.15756 0.05045 0.01776 20 1PZ 0.15729 -0.09564 -0.26530 -0.05784 0.00801 21 6 C 1S 0.04667 0.17793 0.02426 -0.03014 -0.02945 22 1PX -0.19554 -0.03971 0.00186 -0.25302 0.07455 23 1PY 0.28353 0.11593 0.15763 0.05045 -0.01776 24 1PZ -0.15732 -0.09573 0.26524 0.05784 0.00804 25 7 H 1S 0.26614 0.18774 -0.00847 0.08245 -0.05673 26 8 H 1S 0.18789 0.23267 -0.09461 0.05007 -0.06236 27 9 H 1S 0.26614 -0.18774 -0.00854 0.08246 0.05674 28 10 H 1S 0.18788 -0.23264 -0.09468 0.05007 0.06237 29 11 S 1S 0.04307 0.00000 0.00487 0.05445 0.00001 30 1PX -0.05512 0.00000 0.01167 0.30360 0.00001 31 1PY -0.08580 0.00002 -0.04123 0.26025 0.00007 32 1PZ 0.00001 0.17259 0.00003 -0.00006 0.55824 33 1D 0 0.00282 0.00000 -0.00337 0.01059 0.00000 34 1D+1 0.00000 -0.00190 0.00000 0.00001 -0.03441 35 1D-1 0.00000 -0.00105 0.00000 0.00000 -0.03830 36 1D+2 0.00554 0.00000 0.00549 0.00395 0.00000 37 1D-2 -0.00344 0.00000 0.00254 -0.04605 -0.00001 38 12 O 1S -0.11250 0.00001 -0.05288 0.10239 0.00001 39 1PX -0.07024 0.00001 -0.01620 0.36210 0.00002 40 1PY 0.07355 0.00000 0.04751 0.02271 0.00003 41 1PZ 0.00000 0.11084 0.00001 -0.00003 0.51351 42 13 O 1S -0.07526 0.00001 0.02158 0.19334 0.00002 43 1PX 0.05056 -0.00001 -0.02348 -0.13546 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1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 36 37 38 39 40 36 1D+2 0.11211 37 1D-2 0.00000 0.17991 38 12 O 1S 0.00000 0.00000 1.87527 39 1PX 0.00000 0.00000 0.00000 1.67112 40 1PY 0.00000 0.00000 0.00000 0.00000 1.47177 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.65726 42 13 O 1S 0.00000 1.87714 43 1PX 0.00000 0.00000 1.43363 44 1PY 0.00000 0.00000 0.00000 1.70841 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.66722 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 C 1S 1.12151 47 1PX 0.00000 1.07048 48 1PY 0.00000 0.00000 1.03787 49 1PZ 0.00000 0.00000 0.00000 1.11501 50 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.12151 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.07049 52 1PY 0.00000 1.03787 53 1PZ 0.00000 0.00000 1.11501 54 16 H 1S 0.00000 0.00000 0.00000 0.83612 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83988 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83612 57 19 H 1S 0.00000 0.83988 Gross orbital populations: 1 1 1 C 1S 1.12751 2 1PX 1.01089 3 1PY 1.01586 4 1PZ 1.08738 5 2 C 1S 1.09045 6 1PX 0.94758 7 1PY 0.97147 8 1PZ 0.95140 9 3 C 1S 1.09045 10 1PX 0.94759 11 1PY 0.97147 12 1PZ 0.95141 13 4 C 1S 1.12752 14 1PX 1.01088 15 1PY 1.01584 16 1PZ 1.08737 17 5 C 1S 1.10994 18 1PX 1.02882 19 1PY 1.00764 20 1PZ 0.99761 21 6 C 1S 1.10994 22 1PX 1.02880 23 1PY 1.00762 24 1PZ 0.99761 25 7 H 1S 0.83952 26 8 H 1S 0.83794 27 9 H 1S 0.83951 28 10 H 1S 0.83794 29 11 S 1S 1.73647 30 1PX 0.79630 31 1PY 0.80550 32 1PZ 0.75344 33 1D 0 0.05673 34 1D+1 0.05553 35 1D-1 0.05247 36 1D+2 0.11211 37 1D-2 0.17991 38 12 O 1S 1.87527 39 1PX 1.67112 40 1PY 1.47177 41 1PZ 1.65726 42 13 O 1S 1.87714 43 1PX 1.43363 44 1PY 1.70841 45 1PZ 1.66722 46 14 C 1S 1.12151 47 1PX 1.07048 48 1PY 1.03787 49 1PZ 1.11501 50 15 C 1S 1.12151 51 1PX 1.07049 52 1PY 1.03787 53 1PZ 1.11501 54 16 H 1S 0.83612 55 17 H 1S 0.83988 56 18 H 1S 0.83612 57 19 H 1S 0.83988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.241638 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960905 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241609 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144016 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143976 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.839515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837943 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837939 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.548449 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.675420 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.686404 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.344875 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.344878 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836122 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839884 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836123 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839883 Mulliken charges: 1 1 C -0.241638 2 C 0.039095 3 C 0.039091 4 C -0.241609 5 C -0.144016 6 C -0.143976 7 H 0.160485 8 H 0.162057 9 H 0.160487 10 H 0.162061 11 S 1.451551 12 O -0.675420 13 O -0.686404 14 C -0.344875 15 C -0.344878 16 H 0.163878 17 H 0.160116 18 H 0.163877 19 H 0.160117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079578 2 C 0.039095 3 C 0.039091 4 C -0.079552 5 C 0.016471 6 C 0.016509 11 S 1.451551 12 O -0.675420 13 O -0.686404 14 C -0.020881 15 C -0.020884 APT charges: 1 1 C -0.093598 2 C 0.035766 3 C 0.035752 4 C -0.093515 5 C -0.224704 6 C -0.224592 7 H 0.179878 8 H 0.170205 9 H 0.179881 10 H 0.170210 11 S 1.734307 12 O -0.874660 13 O -0.916921 14 C -0.425094 15 C -0.425098 16 H 0.171517 17 H 0.214591 18 H 0.171516 19 H 0.214592 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076612 2 C 0.035766 3 C 0.035752 4 C 0.076690 5 C -0.044823 6 C -0.044714 11 S 1.734307 12 O -0.874660 13 O -0.916921 14 C -0.038985 15 C -0.038990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0470 Y= 1.8345 Z= 0.0001 Tot= 2.7487 N-N= 3.470962104421D+02 E-N=-6.220138821002D+02 KE=-3.451050179996D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186481 -0.936713 2 O -1.119977 -1.094122 3 O -1.089650 -0.877674 4 O -1.022313 -1.011793 5 O -0.997693 -1.002554 6 O -0.904851 -0.908445 7 O -0.864093 -0.863567 8 O -0.777378 -0.774022 9 O -0.737921 -0.626058 10 O -0.729579 -0.733718 11 O -0.644060 -0.627466 12 O -0.617331 -0.617732 13 O -0.613764 -0.577958 14 O -0.572743 -0.484887 15 O -0.554376 -0.415055 16 O -0.551486 -0.451071 17 O -0.535665 -0.520530 18 O -0.535446 -0.432063 19 O -0.520581 -0.528233 20 O -0.504636 -0.478530 21 O -0.471239 -0.405201 22 O -0.465888 -0.452445 23 O -0.443898 -0.422675 24 O -0.437525 -0.272599 25 O -0.435943 -0.314787 26 O -0.411888 -0.377115 27 O -0.398819 -0.399591 28 O -0.340163 -0.293606 29 O -0.330870 -0.355039 30 V -0.050511 -0.282268 31 V -0.014186 -0.177845 32 V 0.007364 -0.278221 33 V 0.032103 -0.242916 34 V 0.055990 -0.093527 35 V 0.066898 -0.244238 36 V 0.095031 -0.055712 37 V 0.122202 -0.216881 38 V 0.127415 -0.223671 39 V 0.141470 -0.235546 40 V 0.150975 -0.183121 41 V 0.158076 -0.210101 42 V 0.176860 -0.241725 43 V 0.187530 -0.242366 44 V 0.196710 -0.182542 45 V 0.198945 -0.214067 46 V 0.203784 -0.241561 47 V 0.206202 -0.247305 48 V 0.208459 -0.229832 49 V 0.209609 -0.229034 50 V 0.216336 -0.222804 51 V 0.217948 -0.265254 52 V 0.228987 -0.250593 53 V 0.279402 -0.094778 54 V 0.280353 -0.129487 55 V 0.287016 -0.115139 56 V 0.292317 -0.087331 57 V 0.327066 -0.036837 Total kinetic energy from orbitals=-3.451050179996D+01 Exact polarizability: 109.703 -19.582 98.900 0.003 0.002 109.283 Approx polarizability: 85.480 -25.532 89.800 0.003 0.000 83.433 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 --- -537.7835 -1.1103 -0.8784 -0.0054 0.1869 0.4734 Low frequencies --- 1.1466 69.6047 90.0315 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.0672740 22.9882068 50.4526030 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 -- -537.7835 69.6047 90.0315 Red. masses -- 7.5302 3.6386 11.0306 Frc consts -- 1.2831 0.0104 0.0527 IR Inten -- 4.4298 0.4491 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.35 -0.17 -0.02 -0.07 -0.03 -0.01 0.12 0.01 2 6 -0.02 0.00 0.00 0.03 0.04 -0.02 -0.02 0.04 -0.05 3 6 -0.02 0.00 0.00 -0.03 -0.04 -0.02 0.02 -0.04 -0.05 4 6 0.23 0.35 0.17 0.02 0.07 -0.03 0.01 -0.12 0.01 5 6 0.02 -0.04 0.09 0.02 0.04 -0.08 0.00 -0.06 0.12 6 6 0.02 -0.04 -0.09 -0.02 -0.04 -0.08 0.00 0.06 0.12 7 1 -0.30 -0.16 0.09 -0.05 -0.08 -0.11 -0.02 0.10 0.18 8 1 0.22 0.23 0.14 0.04 0.14 -0.01 0.04 -0.20 0.00 9 1 -0.30 -0.16 -0.09 0.05 0.08 -0.11 0.02 -0.10 0.18 10 1 0.22 0.23 -0.14 -0.04 -0.14 -0.01 -0.04 0.20 0.00 11 16 -0.14 -0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.00 12 8 0.02 -0.08 0.00 0.00 0.00 0.10 0.00 0.00 0.57 13 8 -0.06 0.02 0.00 0.00 0.00 0.06 0.00 0.00 -0.52 14 6 -0.01 -0.02 -0.01 -0.13 -0.27 -0.02 0.06 -0.04 -0.11 15 6 -0.01 -0.02 0.01 0.13 0.27 -0.02 -0.06 0.04 -0.11 16 1 -0.04 -0.08 -0.02 -0.19 -0.40 -0.01 0.07 0.03 -0.16 17 1 0.02 0.01 -0.01 -0.17 -0.34 -0.02 0.09 -0.11 -0.11 18 1 -0.04 -0.08 0.02 0.19 0.40 -0.01 -0.07 -0.03 -0.16 19 1 0.02 0.01 0.01 0.17 0.34 -0.02 -0.09 0.11 -0.11 4 5 6 A A A Frequencies -- 119.1930 165.1996 195.1610 Red. masses -- 6.0397 5.3054 8.0458 Frc consts -- 0.0506 0.0853 0.1806 IR Inten -- 2.9394 10.7352 5.0847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.00 0.18 0.22 -0.13 -0.03 0.07 0.00 2 6 -0.07 0.00 0.00 0.06 0.05 -0.07 -0.02 0.10 0.00 3 6 -0.07 0.00 0.00 -0.06 -0.05 -0.07 -0.02 0.10 0.00 4 6 -0.03 0.10 0.00 -0.18 -0.22 -0.13 -0.03 0.07 0.00 5 6 0.01 0.12 0.00 -0.09 -0.10 -0.04 -0.20 -0.02 0.00 6 6 0.01 0.12 0.00 0.09 0.10 -0.04 -0.20 -0.02 0.00 7 1 0.05 0.15 0.00 0.15 0.18 0.00 -0.32 -0.11 0.00 8 1 -0.04 0.12 0.00 -0.25 -0.33 -0.16 0.01 0.10 0.02 9 1 0.05 0.15 0.00 -0.15 -0.18 0.00 -0.32 -0.11 0.00 10 1 -0.04 0.12 0.00 0.25 0.33 -0.16 0.01 0.10 -0.02 11 16 0.06 0.05 0.00 0.00 0.00 -0.02 0.23 -0.05 0.00 12 8 0.33 0.14 0.00 0.00 0.00 0.16 -0.11 -0.18 0.00 13 8 0.00 -0.21 0.00 0.00 0.00 0.26 0.31 0.29 0.00 14 6 -0.17 -0.20 0.01 -0.07 0.03 -0.01 -0.13 -0.12 0.00 15 6 -0.17 -0.20 -0.01 0.07 -0.03 -0.01 -0.13 -0.12 0.00 16 1 -0.23 -0.34 0.01 0.02 0.17 0.06 -0.17 -0.21 0.01 17 1 -0.20 -0.25 0.01 -0.18 -0.05 -0.01 -0.17 -0.21 0.00 18 1 -0.23 -0.34 -0.01 -0.02 -0.17 0.06 -0.17 -0.21 -0.01 19 1 -0.20 -0.25 -0.01 0.18 0.05 -0.01 -0.17 -0.21 0.00 7 8 9 A A A Frequencies -- 262.0763 280.1450 317.1887 Red. masses -- 4.9313 18.3977 3.3695 Frc consts -- 0.1996 0.8507 0.1997 IR Inten -- 4.5554 99.2140 12.3369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 0.15 0.15 -0.12 0.01 -0.04 -0.01 2 6 -0.07 -0.01 0.00 0.05 0.03 -0.12 0.00 -0.09 0.00 3 6 -0.07 -0.01 0.00 -0.05 -0.03 -0.12 0.00 -0.09 0.00 4 6 -0.05 0.05 -0.02 -0.15 -0.15 -0.12 0.01 -0.04 0.01 5 6 0.19 0.19 0.00 -0.02 0.00 -0.06 0.02 -0.06 0.01 6 6 0.19 0.19 0.00 0.02 0.00 -0.06 0.02 -0.06 -0.01 7 1 0.37 0.32 0.00 -0.05 -0.02 -0.04 -0.01 -0.07 0.01 8 1 -0.13 0.03 -0.04 -0.11 -0.12 -0.10 0.01 -0.04 0.01 9 1 0.37 0.32 0.00 0.05 0.02 -0.04 -0.01 -0.07 -0.01 10 1 -0.13 0.03 0.04 0.11 0.12 -0.10 0.01 -0.04 -0.01 11 16 0.06 -0.11 0.00 0.00 0.00 0.62 -0.03 -0.02 0.00 12 8 -0.15 -0.20 0.00 0.00 0.00 -0.35 0.15 0.05 0.00 13 8 0.06 -0.12 0.00 0.00 0.00 -0.34 0.03 0.15 0.00 14 6 -0.09 0.08 0.08 -0.09 0.02 -0.05 -0.09 0.07 0.22 15 6 -0.09 0.08 -0.08 0.09 -0.02 -0.05 -0.09 0.07 -0.22 16 1 -0.06 0.07 0.16 0.00 0.14 0.01 0.00 0.05 0.45 17 1 -0.15 0.17 0.08 -0.18 -0.05 -0.05 -0.29 0.24 0.22 18 1 -0.06 0.07 -0.16 0.00 -0.14 0.01 0.00 0.05 -0.45 19 1 -0.15 0.17 -0.08 0.18 0.05 -0.05 -0.29 0.24 -0.22 10 11 12 A A A Frequencies -- 333.7900 399.2119 437.3050 Red. masses -- 4.8614 2.4730 3.4110 Frc consts -- 0.3191 0.2322 0.3843 IR Inten -- 19.1464 0.0269 56.0805 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.05 0.07 -0.03 0.03 -0.04 -0.06 0.04 2 6 0.19 0.12 0.00 0.00 -0.03 0.13 0.09 0.20 0.00 3 6 0.19 0.12 0.00 0.00 0.03 0.13 0.09 0.20 0.00 4 6 0.10 0.03 -0.05 -0.07 0.03 0.03 -0.04 -0.06 -0.04 5 6 -0.07 -0.02 -0.01 -0.13 -0.05 -0.08 0.06 0.03 0.00 6 6 -0.07 -0.02 0.01 0.13 0.05 -0.08 0.06 0.03 0.00 7 1 -0.15 -0.12 -0.02 0.35 0.16 -0.16 0.12 0.06 -0.01 8 1 0.14 0.02 -0.04 -0.14 0.06 0.02 -0.12 -0.17 -0.08 9 1 -0.15 -0.12 0.02 -0.35 -0.16 -0.16 0.12 0.06 0.01 10 1 0.14 0.02 0.04 0.14 -0.06 0.02 -0.12 -0.17 0.08 11 16 0.01 0.08 0.00 0.00 0.00 0.02 -0.10 -0.11 0.00 12 8 -0.20 0.00 0.00 0.00 0.00 -0.01 0.10 -0.03 0.00 13 8 -0.09 -0.22 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 14 6 -0.02 -0.06 0.17 0.10 -0.06 -0.06 -0.02 -0.05 -0.01 15 6 -0.02 -0.06 -0.17 -0.10 0.06 -0.06 -0.02 -0.05 0.01 16 1 0.04 -0.10 0.37 0.00 -0.07 -0.30 0.09 0.19 -0.03 17 1 -0.30 -0.16 0.17 0.35 -0.13 -0.06 -0.21 -0.51 -0.01 18 1 0.04 -0.10 -0.37 0.00 0.07 -0.30 0.09 0.19 0.02 19 1 -0.30 -0.16 -0.17 -0.35 0.13 -0.06 -0.21 -0.51 0.01 13 14 15 A A A Frequencies -- 453.0494 500.9032 542.6958 Red. masses -- 3.0393 3.3347 2.7149 Frc consts -- 0.3676 0.4930 0.4711 IR Inten -- 1.0326 2.9201 32.3316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.05 0.15 -0.05 0.08 0.00 0.03 0.17 2 6 0.02 -0.10 -0.12 0.16 -0.02 0.01 0.07 -0.04 0.01 3 6 -0.02 0.10 -0.12 -0.16 0.02 0.01 0.07 -0.04 -0.01 4 6 0.04 0.08 0.05 -0.15 0.05 0.08 0.00 0.03 -0.17 5 6 -0.16 -0.03 0.10 0.02 0.14 0.08 -0.09 0.12 -0.02 6 6 0.16 0.03 0.10 -0.02 -0.14 0.08 -0.09 0.12 0.02 7 1 0.43 0.20 0.03 -0.21 -0.34 0.00 -0.07 0.04 -0.09 8 1 0.16 -0.01 0.05 -0.15 0.03 0.07 -0.03 0.00 -0.17 9 1 -0.43 -0.20 0.03 0.21 0.34 0.00 -0.07 0.04 0.09 10 1 -0.16 0.01 0.05 0.15 -0.03 0.07 -0.03 0.00 0.17 11 16 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 -0.06 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.03 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.05 0.00 14 6 -0.12 0.04 -0.05 -0.07 0.04 -0.12 0.07 -0.03 0.02 15 6 0.12 -0.04 -0.05 0.07 -0.04 -0.12 0.07 -0.03 -0.02 16 1 -0.19 -0.21 0.05 -0.08 0.21 -0.33 -0.11 -0.42 0.03 17 1 -0.15 0.23 -0.05 0.08 -0.14 -0.12 0.24 0.37 0.02 18 1 0.19 0.21 0.05 0.08 -0.21 -0.33 -0.11 -0.42 -0.03 19 1 0.15 -0.23 -0.05 -0.08 0.14 -0.12 0.24 0.37 -0.02 16 17 18 A A A Frequencies -- 593.1663 612.1934 708.3612 Red. masses -- 1.1507 1.6220 3.2785 Frc consts -- 0.2386 0.3582 0.9692 IR Inten -- 1.3808 2.1787 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 0.01 0.04 0.07 -0.03 -0.01 0.07 2 6 0.01 0.03 -0.01 -0.01 -0.11 0.00 0.15 0.25 -0.01 3 6 -0.01 -0.03 -0.01 -0.01 -0.11 0.00 -0.15 -0.25 -0.01 4 6 0.04 0.04 0.02 0.01 0.04 -0.07 0.03 0.01 0.07 5 6 -0.03 -0.02 -0.01 -0.06 0.06 0.00 0.01 -0.08 -0.05 6 6 0.03 0.02 -0.01 -0.06 0.06 0.00 -0.01 0.08 -0.05 7 1 0.10 0.07 -0.03 -0.04 0.03 -0.05 0.02 0.10 -0.04 8 1 0.10 0.11 0.05 0.07 0.14 -0.04 0.19 0.28 0.15 9 1 -0.10 -0.07 -0.03 -0.04 0.03 0.05 -0.02 -0.10 -0.04 10 1 -0.10 -0.11 0.05 0.07 0.14 0.04 -0.19 -0.28 0.15 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 0.04 -0.01 0.01 -0.02 0.04 -0.02 15 6 0.01 -0.01 0.00 0.04 -0.01 -0.01 0.02 -0.04 -0.02 16 1 0.21 0.45 0.02 0.26 0.46 0.02 -0.07 -0.08 -0.02 17 1 -0.22 -0.39 0.00 -0.13 -0.38 0.01 0.17 0.45 -0.02 18 1 -0.21 -0.45 0.02 0.26 0.46 -0.02 0.07 0.08 -0.02 19 1 0.22 0.39 0.00 -0.13 -0.38 -0.01 -0.17 -0.45 -0.02 19 20 21 A A A Frequencies -- 788.8285 817.9054 847.5834 Red. masses -- 1.1416 4.7579 2.8295 Frc consts -- 0.4185 1.8753 1.1976 IR Inten -- 37.5075 2.1366 2.0535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 -0.10 -0.16 -0.09 0.04 -0.13 2 6 0.01 0.02 0.01 -0.02 0.20 -0.01 0.03 -0.01 -0.15 3 6 0.01 0.02 -0.01 0.02 -0.20 -0.01 0.03 -0.01 0.15 4 6 0.01 -0.02 0.01 0.00 0.10 -0.16 -0.09 0.04 0.13 5 6 -0.06 -0.04 -0.02 -0.14 0.21 0.14 -0.05 0.02 0.01 6 6 -0.06 -0.04 0.02 0.14 -0.21 0.14 -0.05 0.02 -0.01 7 1 0.43 0.28 -0.07 0.30 -0.16 -0.01 0.12 0.22 0.07 8 1 0.32 0.32 0.12 -0.15 -0.18 -0.23 -0.31 0.01 0.08 9 1 0.43 0.28 0.07 -0.30 0.16 -0.01 0.12 0.22 -0.07 10 1 0.32 0.32 -0.12 0.15 0.18 -0.23 -0.31 0.01 -0.08 11 16 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.10 -0.04 0.03 0.09 -0.04 0.14 15 6 0.00 0.00 0.00 -0.10 0.04 0.03 0.09 -0.04 -0.14 16 1 -0.02 -0.05 0.01 0.20 0.02 0.21 0.01 -0.02 -0.12 17 1 -0.01 0.02 -0.01 0.02 0.14 0.04 0.42 -0.20 0.14 18 1 -0.02 -0.05 -0.01 -0.20 -0.02 0.21 0.01 -0.02 0.12 19 1 -0.01 0.02 0.01 -0.02 -0.14 0.04 0.42 -0.20 -0.14 22 23 24 A A A Frequencies -- 924.4142 930.0505 942.1572 Red. masses -- 1.4334 1.3008 1.5603 Frc consts -- 0.7217 0.6629 0.8160 IR Inten -- 0.3146 0.0718 2.5003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.02 -0.02 -0.04 0.04 0.03 -0.02 0.11 2 6 0.03 0.01 0.00 -0.01 0.02 -0.03 -0.02 0.01 -0.02 3 6 -0.03 -0.01 0.00 -0.01 0.02 0.03 0.02 -0.01 -0.02 4 6 0.06 0.03 0.02 -0.02 -0.04 -0.04 -0.03 0.02 0.11 5 6 0.11 0.02 -0.02 0.06 0.01 -0.02 -0.01 -0.02 -0.04 6 6 -0.11 -0.02 -0.02 0.06 0.01 0.02 0.01 0.02 -0.04 7 1 0.32 0.30 -0.03 -0.25 -0.23 0.03 -0.06 -0.13 -0.15 8 1 -0.35 -0.36 -0.12 0.28 0.36 0.10 -0.28 -0.15 0.02 9 1 -0.32 -0.30 -0.03 -0.25 -0.23 -0.03 0.06 0.13 -0.15 10 1 0.35 0.36 -0.12 0.28 0.36 -0.10 0.28 0.15 0.02 11 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 14 6 -0.03 0.01 0.00 -0.03 0.02 0.05 0.06 -0.03 -0.07 15 6 0.03 -0.01 0.00 -0.03 0.02 -0.05 -0.06 0.03 -0.07 16 1 -0.05 0.07 -0.10 -0.14 0.02 -0.24 0.19 -0.09 0.37 17 1 0.05 0.00 0.00 0.24 -0.12 0.04 -0.35 0.16 -0.05 18 1 0.05 -0.07 -0.10 -0.14 0.02 0.24 -0.19 0.09 0.37 19 1 -0.05 0.00 0.00 0.24 -0.12 -0.04 0.35 -0.16 -0.05 25 26 27 A A A Frequencies -- 963.2489 983.4002 1000.3124 Red. masses -- 1.6434 1.5666 10.5870 Frc consts -- 0.8984 0.8926 6.2416 IR Inten -- 8.7699 2.0782 205.5954 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.06 0.08 0.05 -0.01 -0.09 -0.03 0.00 2 6 -0.02 0.00 0.01 -0.01 -0.02 0.01 0.02 0.02 -0.02 3 6 -0.02 0.00 -0.01 0.01 0.02 0.01 0.02 0.02 0.02 4 6 0.09 0.02 -0.06 -0.08 -0.05 -0.01 -0.09 -0.03 0.00 5 6 -0.03 -0.04 0.01 0.09 0.07 0.02 0.03 0.01 0.00 6 6 -0.03 -0.04 -0.01 -0.09 -0.07 0.02 0.03 0.01 0.00 7 1 0.23 0.07 -0.12 0.40 0.25 -0.06 -0.13 -0.06 0.08 8 1 -0.06 -0.32 -0.15 0.22 0.35 0.12 0.10 0.33 0.09 9 1 0.23 0.07 0.12 -0.40 -0.25 -0.06 -0.13 -0.06 -0.08 10 1 -0.06 -0.32 0.15 -0.22 -0.35 0.12 0.10 0.33 -0.09 11 16 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.16 -0.16 0.00 12 8 -0.02 0.05 0.00 0.00 0.00 0.00 -0.19 0.46 0.00 13 8 0.05 -0.02 0.00 0.00 0.00 0.00 0.50 -0.15 0.00 14 6 -0.08 0.03 0.05 0.03 0.00 -0.03 0.05 -0.02 -0.01 15 6 -0.08 0.03 -0.05 -0.03 0.00 -0.03 0.05 -0.02 0.01 16 1 -0.17 0.14 -0.36 0.05 -0.09 0.15 0.09 -0.07 0.17 17 1 0.29 -0.11 0.03 -0.15 0.02 -0.02 -0.08 0.06 0.00 18 1 -0.17 0.14 0.36 -0.05 0.09 0.15 0.09 -0.07 -0.17 19 1 0.29 -0.11 -0.03 0.15 -0.02 -0.02 -0.08 0.06 0.00 28 29 30 A A A Frequencies -- 1029.5184 1036.2815 1139.4085 Red. masses -- 1.3833 1.3542 1.3964 Frc consts -- 0.8638 0.8568 1.0681 IR Inten -- 0.0521 139.7591 16.4560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.07 2 6 0.02 0.04 0.00 0.01 0.03 0.00 0.05 -0.02 0.07 3 6 -0.02 -0.04 0.00 0.01 0.03 0.00 -0.05 0.02 0.07 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.03 -0.07 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 7 1 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.16 0.24 0.47 8 1 -0.04 -0.03 -0.02 0.03 0.03 0.02 -0.25 0.25 -0.06 9 1 0.01 0.01 0.01 -0.01 0.00 -0.01 0.16 -0.24 0.47 10 1 0.04 0.03 -0.02 0.03 0.03 -0.02 0.25 -0.25 -0.06 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.11 0.00 -0.05 -0.11 0.00 0.01 0.00 -0.05 15 6 -0.05 -0.11 0.00 -0.05 -0.11 0.00 -0.01 0.00 -0.05 16 1 -0.21 -0.44 -0.01 0.21 0.44 0.01 0.04 -0.01 0.09 17 1 -0.19 -0.45 0.00 0.20 0.45 0.00 -0.19 0.09 -0.04 18 1 0.21 0.44 -0.01 0.21 0.44 -0.01 -0.04 0.01 0.09 19 1 0.19 0.45 0.00 0.20 0.45 0.00 0.19 -0.09 -0.04 31 32 33 A A A Frequencies -- 1143.1953 1168.3856 1203.3890 Red. masses -- 1.5122 1.0857 18.6944 Frc consts -- 1.1644 0.8733 15.9505 IR Inten -- 5.0040 1.9292 228.4379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.06 -0.01 0.01 0.02 -0.03 0.00 0.00 2 6 0.02 -0.01 0.03 0.02 -0.01 0.04 0.00 -0.01 0.01 3 6 0.02 -0.01 -0.03 0.02 -0.01 -0.04 0.00 -0.01 -0.01 4 6 -0.04 -0.02 0.06 -0.01 0.01 -0.02 -0.03 0.00 0.00 5 6 -0.02 0.08 0.09 0.00 -0.02 -0.02 0.00 0.03 0.04 6 6 -0.02 0.08 -0.09 0.00 -0.02 0.02 0.00 0.03 -0.04 7 1 -0.06 0.00 -0.14 -0.13 0.31 0.59 0.00 0.06 -0.01 8 1 0.52 -0.41 0.08 0.12 -0.10 -0.03 0.17 -0.11 0.02 9 1 -0.06 0.00 0.14 -0.13 0.31 -0.59 0.00 0.06 0.01 10 1 0.52 -0.41 -0.08 0.12 -0.10 0.03 0.17 -0.11 -0.02 11 16 -0.01 0.01 0.00 0.00 0.00 0.00 0.37 -0.35 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.55 0.00 13 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.53 0.13 0.00 14 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.00 -0.01 0.00 -0.02 0.01 -0.05 -0.01 -0.03 0.01 17 1 0.07 -0.03 0.01 0.03 -0.02 0.00 0.01 -0.04 0.00 18 1 0.00 -0.01 0.00 -0.02 0.01 0.05 -0.01 -0.03 -0.01 19 1 0.07 -0.03 -0.01 0.03 -0.02 0.00 0.01 -0.04 0.00 34 35 36 A A A Frequencies -- 1234.3169 1296.5141 1325.8145 Red. masses -- 1.4288 1.4061 1.3852 Frc consts -- 1.2826 1.3926 1.4346 IR Inten -- 0.8255 7.0913 12.4230 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 -0.08 0.05 -0.04 0.01 0.02 0.05 2 6 -0.07 0.02 -0.10 0.02 -0.01 0.06 -0.08 0.03 -0.07 3 6 0.07 -0.02 -0.10 -0.02 0.01 0.06 -0.08 0.03 0.07 4 6 -0.02 -0.01 0.04 0.08 -0.05 -0.04 0.01 0.02 -0.05 5 6 0.00 0.00 0.02 0.00 -0.02 0.05 0.01 -0.02 -0.03 6 6 0.00 0.00 0.02 0.00 0.02 0.05 0.01 -0.02 0.03 7 1 0.01 0.00 0.02 0.10 -0.23 -0.39 0.02 -0.02 0.03 8 1 -0.50 0.44 0.03 -0.15 0.17 -0.03 0.16 -0.12 -0.04 9 1 -0.01 0.00 0.02 -0.10 0.23 -0.39 0.02 -0.02 -0.03 10 1 0.50 -0.44 0.03 0.15 -0.17 -0.03 0.16 -0.12 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.04 0.00 0.00 -0.01 -0.01 0.01 -0.03 15 6 0.01 0.00 0.04 0.00 0.00 -0.01 -0.01 0.01 0.03 16 1 -0.04 0.02 -0.09 -0.10 0.04 -0.26 0.17 -0.08 0.50 17 1 0.16 -0.07 0.03 -0.34 0.15 -0.01 0.35 -0.17 -0.01 18 1 0.04 -0.02 -0.09 0.10 -0.04 -0.26 0.17 -0.08 -0.50 19 1 -0.16 0.07 0.03 0.34 -0.15 -0.01 0.35 -0.17 0.01 37 38 39 A A A Frequencies -- 1338.3050 1356.8570 1417.3333 Red. masses -- 1.3171 2.1617 5.8135 Frc consts -- 1.3899 2.3449 6.8807 IR Inten -- 4.9463 49.2013 31.0753 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.03 -0.04 0.01 -0.04 0.26 -0.24 -0.14 2 6 -0.06 0.03 -0.02 0.08 -0.03 0.18 -0.04 0.01 -0.02 3 6 0.06 -0.03 -0.02 0.08 -0.03 -0.18 -0.04 0.01 0.02 4 6 -0.05 0.03 0.03 -0.04 0.01 0.04 0.26 -0.24 0.14 5 6 -0.01 0.03 -0.04 0.00 0.00 0.04 -0.12 0.22 -0.07 6 6 0.01 -0.03 -0.04 0.00 0.00 -0.04 -0.12 0.22 0.07 7 1 -0.05 0.12 0.21 0.01 -0.02 -0.07 -0.25 0.22 0.22 8 1 0.10 -0.09 0.03 -0.27 0.21 0.02 -0.24 0.13 0.11 9 1 0.05 -0.12 0.21 0.01 -0.02 0.07 -0.25 0.22 -0.22 10 1 -0.10 0.09 0.03 -0.27 0.21 -0.02 -0.24 0.13 -0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.02 0.04 -0.07 0.03 -0.01 -0.05 0.03 -0.02 15 6 -0.04 0.02 0.04 -0.07 0.03 0.01 -0.05 0.03 0.02 16 1 -0.14 0.06 -0.46 0.05 -0.03 0.25 0.00 0.00 0.14 17 1 -0.38 0.17 0.03 0.47 -0.20 -0.03 0.12 -0.07 -0.02 18 1 0.14 -0.06 -0.46 0.05 -0.03 -0.25 0.00 0.00 -0.14 19 1 0.38 -0.17 0.03 0.47 -0.20 0.03 0.12 -0.07 0.02 40 41 42 A A A Frequencies -- 1443.2918 1568.7071 1775.2479 Red. masses -- 5.5158 8.4526 9.8098 Frc consts -- 6.7696 12.2553 18.2149 IR Inten -- 44.1474 0.1531 0.0058 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.11 0.23 -0.30 -0.15 0.05 -0.03 -0.01 2 6 -0.04 0.03 -0.09 -0.02 0.01 -0.03 -0.39 0.18 0.24 3 6 -0.04 0.03 0.09 0.02 -0.01 -0.03 0.39 -0.18 0.24 4 6 0.05 -0.07 -0.11 -0.23 0.30 -0.15 -0.05 0.03 -0.01 5 6 0.00 -0.03 0.41 0.18 -0.32 0.18 0.00 0.00 0.00 6 6 0.00 -0.03 -0.41 -0.18 0.32 0.18 0.00 0.00 0.00 7 1 -0.06 0.28 0.15 -0.03 -0.07 -0.34 0.00 -0.01 0.01 8 1 -0.23 0.36 -0.02 0.10 -0.05 -0.14 0.07 -0.03 -0.01 9 1 -0.06 0.28 -0.15 0.03 0.07 -0.34 0.00 0.01 0.01 10 1 -0.23 0.36 0.02 -0.10 0.05 -0.14 -0.07 0.03 -0.01 11 16 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 0.05 -0.02 0.03 -0.30 0.14 -0.22 15 6 0.00 0.00 0.02 -0.05 0.02 0.03 0.30 -0.14 -0.22 16 1 0.02 -0.02 0.07 0.03 0.00 -0.05 -0.18 0.09 0.08 17 1 -0.02 0.03 0.00 -0.03 0.01 0.02 0.03 -0.01 -0.22 18 1 0.02 -0.02 -0.07 -0.03 0.00 -0.05 0.18 -0.09 0.08 19 1 -0.02 0.03 0.00 0.03 -0.01 0.02 -0.03 0.01 -0.22 43 44 45 A A A Frequencies -- 1778.9739 2724.7765 2726.7822 Red. masses -- 9.9997 1.0939 1.0953 Frc consts -- 18.6457 4.7853 4.7985 IR Inten -- 0.9545 34.0164 44.2597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.35 -0.16 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 -0.16 0.33 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 8 1 0.07 -0.05 0.03 -0.02 -0.02 0.11 0.01 0.02 -0.09 9 1 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 10 1 0.07 -0.05 -0.03 0.02 0.02 0.11 0.01 0.02 0.09 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.28 0.13 -0.22 -0.03 0.02 0.05 0.03 -0.02 -0.05 15 6 -0.28 0.13 0.22 0.03 -0.02 0.05 0.03 -0.02 0.05 16 1 -0.17 0.08 0.08 0.45 -0.21 -0.16 -0.44 0.20 0.16 17 1 -0.03 0.01 -0.20 -0.02 0.01 -0.46 0.02 -0.01 0.48 18 1 -0.16 0.08 -0.08 -0.45 0.21 -0.16 -0.44 0.20 -0.16 19 1 -0.03 0.01 0.20 0.02 -0.01 -0.46 0.02 -0.01 -0.48 46 47 48 A A A Frequencies -- 2739.5583 2743.1487 2751.8387 Red. masses -- 1.0718 1.0715 1.0712 Frc consts -- 4.7392 4.7506 4.7792 IR Inten -- 164.5023 16.7801 122.4098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.01 0.01 0.05 0.00 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 -0.05 0.01 0.01 -0.05 0.00 0.00 0.02 5 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.03 0.03 0.03 6 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.03 -0.03 0.03 7 1 -0.12 0.15 -0.12 0.13 -0.16 0.12 -0.36 0.45 -0.34 8 1 -0.11 -0.12 0.64 -0.11 -0.12 0.64 0.04 0.04 -0.22 9 1 0.12 -0.15 -0.12 0.13 -0.16 -0.12 0.36 -0.45 -0.34 10 1 0.11 0.12 0.64 -0.11 -0.12 -0.64 -0.04 -0.04 -0.22 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.08 0.04 0.03 -0.07 0.03 0.03 0.03 -0.01 -0.01 17 1 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.01 18 1 0.08 -0.04 0.03 -0.07 0.03 -0.03 -0.03 0.01 -0.01 19 1 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 2762.3886 2780.6641 2788.4340 Red. masses -- 1.0788 1.0548 1.0545 Frc consts -- 4.8501 4.8054 4.8307 IR Inten -- 228.5377 238.7473 134.9778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.35 0.45 -0.34 -0.01 0.01 -0.01 -0.03 0.04 -0.03 8 1 -0.04 -0.04 0.22 0.00 0.00 -0.02 -0.01 -0.01 0.05 9 1 -0.35 0.45 0.34 0.01 -0.01 -0.01 -0.03 0.04 0.03 10 1 -0.04 -0.04 -0.22 0.00 0.00 -0.02 -0.01 -0.01 -0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 -0.02 0.03 -0.03 0.02 -0.03 15 6 0.00 0.00 0.00 -0.03 0.02 0.03 -0.03 0.02 0.03 16 1 -0.05 0.02 0.02 -0.40 0.18 0.18 0.40 -0.19 -0.18 17 1 0.00 0.00 -0.04 0.01 0.00 -0.52 -0.01 0.00 0.51 18 1 -0.05 0.02 -0.02 0.40 -0.18 0.18 0.40 -0.19 0.18 19 1 0.00 0.00 0.04 -0.01 0.00 -0.52 -0.01 0.00 -0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1239.664251804.847621952.90385 X 0.99710 -0.07612 0.00000 Y 0.07612 0.99710 0.00004 Z -0.00001 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06987 0.04799 0.04435 Rotational constants (GHZ): 1.45583 0.99994 0.92413 1 imaginary frequencies ignored. Zero-point vibrational energy 344227.3 (Joules/Mol) 82.27229 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.15 129.54 171.49 237.69 280.79 (Kelvin) 377.07 403.07 456.36 480.25 574.38 629.18 651.84 720.69 780.82 853.43 880.81 1019.17 1134.95 1176.78 1219.48 1330.02 1338.13 1355.55 1385.90 1414.89 1439.22 1481.25 1490.98 1639.35 1644.80 1681.04 1731.41 1775.90 1865.39 1907.55 1925.52 1952.21 2039.22 2076.57 2257.02 2554.18 2559.54 3920.34 3923.23 3941.61 3946.77 3959.28 3974.46 4000.75 4011.93 Zero-point correction= 0.131109 (Hartree/Particle) Thermal correction to Energy= 0.141459 Thermal correction to Enthalpy= 0.142403 Thermal correction to Gibbs Free Energy= 0.095244 Sum of electronic and zero-point Energies= 0.148871 Sum of electronic and thermal Energies= 0.159221 Sum of electronic and thermal Enthalpies= 0.160165 Sum of electronic and thermal Free Energies= 0.113006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.767 38.807 99.255 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.859 Vibrational 86.989 32.846 28.132 Vibration 1 0.598 1.969 4.165 Vibration 2 0.602 1.956 3.659 Vibration 3 0.609 1.933 3.113 Vibration 4 0.624 1.885 2.489 Vibration 5 0.636 1.847 2.178 Vibration 6 0.669 1.742 1.648 Vibration 7 0.680 1.710 1.533 Vibration 8 0.704 1.641 1.325 Vibration 9 0.715 1.608 1.242 Vibration 10 0.765 1.472 0.966 Vibration 11 0.798 1.389 0.835 Vibration 12 0.812 1.354 0.787 Vibration 13 0.856 1.248 0.656 Vibration 14 0.898 1.156 0.560 Vibration 15 0.951 1.046 0.462 Vibration 16 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.155267D-43 -43.808920 -100.873766 Total V=0 0.314064D+17 16.497018 37.985789 Vib (Bot) 0.242386D-57 -57.615493 -132.664576 Vib (Bot) 1 0.296322D+01 0.471764 1.086276 Vib (Bot) 2 0.228369D+01 0.358637 0.825792 Vib (Bot) 3 0.171483D+01 0.234221 0.539313 Vib (Bot) 4 0.122178D+01 0.086993 0.200309 Vib (Bot) 5 0.102357D+01 0.010116 0.023292 Vib (Bot) 6 0.740367D+00 -0.130553 -0.300609 Vib (Bot) 7 0.686241D+00 -0.163523 -0.376526 Vib (Bot) 8 0.593644D+00 -0.226474 -0.521475 Vib (Bot) 9 0.558462D+00 -0.253006 -0.582568 Vib (Bot) 10 0.446728D+00 -0.349957 -0.805805 Vib (Bot) 11 0.396157D+00 -0.402133 -0.925945 Vib (Bot) 12 0.377580D+00 -0.422991 -0.973974 Vib (Bot) 13 0.327850D+00 -0.484324 -1.115198 Vib (Bot) 14 0.291196D+00 -0.535815 -1.233759 Vib (Bot) 15 0.253501D+00 -0.596020 -1.372387 Vib (Bot) 16 0.240846D+00 -0.618261 -1.423598 Vib (V=0) 0.490281D+03 2.690445 6.194979 Vib (V=0) 1 0.350511D+01 0.544701 1.254221 Vib (V=0) 2 0.283778D+01 0.452979 1.043024 Vib (V=0) 3 0.228624D+01 0.359121 0.826907 Vib (V=0) 4 0.182013D+01 0.260103 0.598909 Vib (V=0) 5 0.163916D+01 0.214622 0.494184 Vib (V=0) 6 0.139339D+01 0.144072 0.331739 Vib (V=0) 7 0.134907D+01 0.130036 0.299419 Vib (V=0) 8 0.127615D+01 0.105903 0.243850 Vib (V=0) 9 0.124959D+01 0.096766 0.222813 Vib (V=0) 10 0.117050D+01 0.068370 0.157428 Vib (V=0) 11 0.113792D+01 0.056111 0.129201 Vib (V=0) 12 0.112655D+01 0.051751 0.119161 Vib (V=0) 13 0.109790D+01 0.040563 0.093400 Vib (V=0) 14 0.107861D+01 0.032866 0.075678 Vib (V=0) 15 0.106059D+01 0.025548 0.058827 Vib (V=0) 16 0.105498D+01 0.023246 0.053525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.748271D+06 5.874059 13.525521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005997 -0.000006504 0.000004618 2 6 0.000000477 -0.000000569 -0.000000241 3 6 0.000000803 -0.000000584 0.000000990 4 6 -0.000003745 -0.000005152 -0.000004914 5 6 0.000002667 0.000008530 0.000003869 6 6 0.000002795 0.000007973 -0.000004641 7 1 0.000001597 -0.000000386 -0.000000327 8 1 -0.000000284 -0.000000557 -0.000000164 9 1 0.000001270 -0.000000468 0.000000426 10 1 0.000000168 -0.000000388 -0.000000025 11 16 0.000000800 -0.000001169 0.000004022 12 8 -0.000000050 -0.000000224 -0.000000975 13 8 -0.000000559 0.000000028 -0.000002215 14 6 0.000000339 -0.000000501 -0.000000260 15 6 -0.000000247 -0.000000072 -0.000000201 16 1 -0.000000145 0.000000169 0.000000043 17 1 -0.000000021 -0.000000068 -0.000000027 18 1 0.000000062 -0.000000021 0.000000100 19 1 0.000000070 -0.000000034 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008530 RMS 0.000002599 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009784 RMS 0.000001349 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 --- -0.05049 0.00252 0.00614 0.01060 0.01143 Eigenvalues --- 0.01324 0.01535 0.01748 0.01785 0.01889 Eigenvalues --- 0.01947 0.02149 0.02324 0.02529 0.02953 Eigenvalues --- 0.04211 0.04364 0.04451 0.04474 0.05170 Eigenvalues --- 0.06065 0.07645 0.08481 0.08565 0.09365 Eigenvalues --- 0.10084 0.10167 0.10662 0.10670 0.11172 Eigenvalues --- 0.14027 0.14194 0.15968 0.25762 0.26230 Eigenvalues --- 0.26634 0.26838 0.26903 0.27368 0.27939 Eigenvalues --- 0.28042 0.32935 0.33706 0.35943 0.40343 Eigenvalues --- 0.46376 0.48860 0.52010 0.56292 0.76218 Eigenvalues --- 0.76804 Eigenvectors required to have negative eigenvalues: R11 R4 D40 D7 D30 1 0.54910 0.54909 -0.17878 0.17878 0.17276 D1 D41 D8 R12 R9 1 -0.17276 -0.16017 0.16017 0.13646 -0.13054 Angle between quadratic step and forces= 71.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003122 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 2.80544 0.00000 0.00000 0.00000 0.00000 2.80544 R2 2.63875 0.00001 0.00000 0.00002 0.00002 2.63878 R3 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R4 4.29866 0.00000 0.00000 -0.00001 -0.00001 4.29864 R5 2.81410 0.00000 0.00000 0.00000 0.00000 2.81410 R6 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R7 2.80545 0.00000 0.00000 0.00000 0.00000 2.80544 R8 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R9 2.63876 0.00001 0.00000 0.00002 0.00002 2.63877 R10 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R11 4.29863 0.00000 0.00000 0.00002 0.00002 4.29864 R12 2.66599 0.00000 0.00000 -0.00001 -0.00001 2.66598 R13 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R14 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R15 2.69856 0.00000 0.00000 0.00000 0.00000 2.69856 R16 2.70691 0.00000 0.00000 0.00000 0.00000 2.70690 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A2 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A3 1.51866 0.00000 0.00000 0.00000 0.00000 1.51866 A4 2.10024 0.00000 0.00000 0.00000 0.00000 2.10023 A5 1.58372 0.00000 0.00000 0.00000 0.00000 1.58372 A6 1.95365 0.00000 0.00000 -0.00001 -0.00001 1.95364 A7 1.97756 0.00000 0.00000 0.00000 0.00000 1.97756 A8 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A9 2.17519 0.00000 0.00000 0.00000 0.00000 2.17519 A10 1.97755 0.00000 0.00000 0.00000 0.00000 1.97756 A11 2.17520 0.00000 0.00000 0.00000 0.00000 2.17519 A12 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A13 2.07578 0.00000 0.00000 0.00001 0.00001 2.07579 A14 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A15 1.51868 0.00000 0.00000 -0.00001 -0.00001 1.51866 A16 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A17 1.58372 0.00000 0.00000 0.00000 0.00000 1.58372 A18 1.95364 0.00000 0.00000 0.00000 0.00000 1.95364 A19 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A20 2.12249 0.00000 0.00000 0.00000 0.00000 2.12248 A21 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A22 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A23 2.12249 0.00000 0.00000 0.00000 0.00000 2.12248 A24 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A25 1.25107 0.00000 0.00000 0.00000 0.00000 1.25107 A26 2.00366 0.00000 0.00000 0.00000 0.00000 2.00366 A27 1.92079 0.00000 0.00000 0.00005 0.00005 1.92084 A28 2.00365 0.00000 0.00000 0.00001 0.00001 2.00366 A29 1.92090 0.00000 0.00000 -0.00006 -0.00006 1.92084 A30 2.16092 0.00000 0.00000 0.00000 0.00000 2.16092 A31 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A32 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A33 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A34 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A35 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A36 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D1 0.64950 0.00000 0.00000 0.00002 0.00002 0.64952 D2 -2.48596 0.00000 0.00000 0.00001 0.00001 -2.48595 D3 -2.88153 0.00000 0.00000 0.00002 0.00002 -2.88151 D4 0.26619 0.00000 0.00000 0.00002 0.00002 0.26620 D5 -0.90723 0.00000 0.00000 0.00001 0.00001 -0.90722 D6 2.24049 0.00000 0.00000 0.00001 0.00001 2.24050 D7 -0.67070 0.00000 0.00000 0.00000 0.00000 -0.67070 D8 2.65899 0.00000 0.00000 0.00004 0.00004 2.65902 D9 2.87454 0.00000 0.00000 0.00000 0.00000 2.87453 D10 -0.07896 0.00000 0.00000 0.00003 0.00003 -0.07893 D11 0.84767 0.00000 0.00000 0.00001 0.00001 0.84767 D12 -2.10583 0.00000 0.00000 0.00004 0.00004 -2.10579 D13 1.10289 0.00000 0.00000 0.00000 0.00000 1.10288 D14 -0.80819 0.00000 0.00000 -0.00002 -0.00002 -0.80821 D15 2.94061 0.00000 0.00000 -0.00008 -0.00008 2.94053 D16 -0.97293 0.00000 0.00000 0.00000 0.00000 -0.97293 D17 -2.88401 0.00000 0.00000 -0.00002 -0.00002 -2.88403 D18 0.86479 0.00000 0.00000 -0.00008 -0.00008 0.86471 D19 -3.12575 0.00000 0.00000 0.00000 0.00000 -3.12575 D20 1.24635 0.00000 0.00000 -0.00001 -0.00001 1.24634 D21 -1.28803 0.00000 0.00000 -0.00007 -0.00007 -1.28810 D22 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D23 -3.13524 0.00000 0.00000 -0.00005 -0.00005 -3.13529 D24 3.13531 0.00000 0.00000 -0.00003 -0.00003 3.13529 D25 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D26 3.13318 0.00000 0.00000 0.00000 0.00000 3.13318 D27 -0.00761 0.00000 0.00000 0.00000 0.00000 -0.00761 D28 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00158 D29 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D30 -0.64955 0.00000 0.00000 0.00003 0.00003 -0.64952 D31 2.88150 0.00000 0.00000 0.00001 0.00001 2.88151 D32 0.90720 0.00000 0.00000 0.00002 0.00002 0.90722 D33 2.48591 0.00000 0.00000 0.00004 0.00004 2.48595 D34 -0.26623 0.00000 0.00000 0.00003 0.00003 -0.26620 D35 -2.24053 0.00000 0.00000 0.00003 0.00003 -2.24050 D36 0.00156 0.00000 0.00000 0.00001 0.00001 0.00158 D37 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14082 D38 -3.13318 0.00000 0.00000 -0.00001 -0.00001 -3.13318 D39 0.00762 0.00000 0.00000 -0.00001 -0.00001 0.00761 D40 0.67071 0.00000 0.00000 -0.00001 -0.00001 0.67070 D41 -2.65898 0.00000 0.00000 -0.00004 -0.00004 -2.65902 D42 -2.87454 0.00000 0.00000 0.00001 0.00001 -2.87453 D43 0.07896 0.00000 0.00000 -0.00003 -0.00003 0.07893 D44 -0.84768 0.00000 0.00000 0.00001 0.00001 -0.84767 D45 2.10582 0.00000 0.00000 -0.00003 -0.00003 2.10579 D46 -1.10288 0.00000 0.00000 -0.00001 -0.00001 -1.10288 D47 0.80822 0.00000 0.00000 -0.00001 -0.00001 0.80821 D48 -2.94046 0.00000 0.00000 -0.00007 -0.00007 -2.94053 D49 0.97293 0.00000 0.00000 0.00000 0.00000 0.97293 D50 2.88403 0.00000 0.00000 0.00000 0.00000 2.88403 D51 -0.86465 0.00000 0.00000 -0.00007 -0.00007 -0.86471 D52 3.12575 0.00000 0.00000 0.00000 0.00000 3.12575 D53 -1.24634 0.00000 0.00000 -0.00001 -0.00001 -1.24634 D54 1.28817 0.00000 0.00000 -0.00007 -0.00007 1.28810 D55 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D56 2.95507 0.00000 0.00000 -0.00004 -0.00004 2.95503 D57 -2.95506 0.00000 0.00000 0.00003 0.00003 -2.95503 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-5.648856D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4846 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3964 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2748 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4892 -DE/DX = 0.0 ! ! R6 R(2,15) 1.3384 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4846 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3384 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0907 -DE/DX = 0.0 ! ! R11 R(4,11) 2.2747 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4108 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0869 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R15 R(11,12) 1.428 -DE/DX = 0.0 ! ! R16 R(11,13) 1.4324 -DE/DX = 0.0 ! ! R17 R(14,16) 1.081 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0802 -DE/DX = 0.0 ! ! R19 R(15,18) 1.081 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9341 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.7635 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.0129 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.3346 -DE/DX = 0.0 ! ! A5 A(6,1,11) 90.7404 -DE/DX = 0.0 ! ! A6 A(10,1,11) 111.936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3057 -DE/DX = 0.0 ! ! A8 A(1,2,15) 122.0638 -DE/DX = 0.0 ! ! A9 A(3,2,15) 124.6294 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3055 -DE/DX = 0.0 ! ! A11 A(2,3,14) 124.6296 -DE/DX = 0.0 ! ! A12 A(4,3,14) 122.0639 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.9336 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.7638 -DE/DX = 0.0 ! ! A15 A(3,4,11) 87.0139 -DE/DX = 0.0 ! ! A16 A(5,4,8) 120.3345 -DE/DX = 0.0 ! ! A17 A(5,4,11) 90.7406 -DE/DX = 0.0 ! ! A18 A(8,4,11) 111.9353 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.6598 -DE/DX = 0.0 ! ! A20 A(4,5,9) 121.6096 -DE/DX = 0.0 ! ! A21 A(6,5,9) 120.8306 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.6598 -DE/DX = 0.0 ! ! A23 A(1,6,7) 121.6096 -DE/DX = 0.0 ! ! A24 A(5,6,7) 120.8306 -DE/DX = 0.0 ! ! A25 A(1,11,4) 71.6808 -DE/DX = 0.0 ! ! A26 A(1,11,12) 114.8014 -DE/DX = 0.0 ! ! A27 A(1,11,13) 110.0533 -DE/DX = 0.0 ! ! A28 A(4,11,12) 114.8006 -DE/DX = 0.0 ! ! A29 A(4,11,13) 110.0594 -DE/DX = 0.0 ! ! A30 A(12,11,13) 123.8118 -DE/DX = 0.0 ! ! A31 A(3,14,16) 123.4 -DE/DX = 0.0 ! ! A32 A(3,14,17) 123.5335 -DE/DX = 0.0 ! ! A33 A(16,14,17) 113.0664 -DE/DX = 0.0 ! ! A34 A(2,15,18) 123.4 -DE/DX = 0.0 ! ! A35 A(2,15,19) 123.5336 -DE/DX = 0.0 ! ! A36 A(18,15,19) 113.0664 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 37.2137 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -142.4353 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -165.0997 -DE/DX = 0.0 ! ! D4 D(10,1,2,15) 15.2513 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -51.9807 -DE/DX = 0.0 ! ! D6 D(11,1,2,15) 128.3704 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -38.4283 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 152.3487 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 164.6989 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) -4.5241 -DE/DX = 0.0 ! ! D11 D(11,1,6,5) 48.5677 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -120.6553 -DE/DX = 0.0 ! ! D13 D(2,1,11,4) 63.1908 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -46.306 -DE/DX = 0.0 ! ! D15 D(2,1,11,13) 168.4845 -DE/DX = 0.0 ! ! D16 D(6,1,11,4) -55.7449 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) -165.2416 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) 49.5488 -DE/DX = 0.0 ! ! D19 D(10,1,11,4) -179.0925 -DE/DX = 0.0 ! ! D20 D(10,1,11,12) 71.4107 -DE/DX = 0.0 ! ! D21 D(10,1,11,13) -73.7988 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.0018 -DE/DX = 0.0 ! ! D23 D(1,2,3,14) -179.6361 -DE/DX = 0.0 ! ! D24 D(15,2,3,4) 179.6402 -DE/DX = 0.0 ! ! D25 D(15,2,3,14) 0.0024 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) 179.5181 -DE/DX = 0.0 ! ! D27 D(1,2,15,19) -0.4362 -DE/DX = 0.0 ! ! D28 D(3,2,15,18) -0.0901 -DE/DX = 0.0 ! ! D29 D(3,2,15,19) 179.9556 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -37.2163 -DE/DX = 0.0 ! ! D31 D(2,3,4,8) 165.0977 -DE/DX = 0.0 ! ! D32 D(2,3,4,11) 51.9788 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) 142.432 -DE/DX = 0.0 ! ! D34 D(14,3,4,8) -15.2539 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -128.3728 -DE/DX = 0.0 ! ! D36 D(2,3,14,16) 0.0896 -DE/DX = 0.0 ! ! D37 D(2,3,14,17) -179.9559 -DE/DX = 0.0 ! ! D38 D(4,3,14,16) -179.5179 -DE/DX = 0.0 ! ! D39 D(4,3,14,17) 0.4366 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 38.4287 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) -152.3482 -DE/DX = 0.0 ! ! D42 D(8,4,5,6) -164.699 -DE/DX = 0.0 ! ! D43 D(8,4,5,9) 4.524 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -48.5686 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) 120.6545 -DE/DX = 0.0 ! ! D46 D(3,4,11,1) -63.1903 -DE/DX = 0.0 ! ! D47 D(3,4,11,12) 46.3076 -DE/DX = 0.0 ! ! D48 D(3,4,11,13) -168.4759 -DE/DX = 0.0 ! ! D49 D(5,4,11,1) 55.745 -DE/DX = 0.0 ! ! D50 D(5,4,11,12) 165.2428 -DE/DX = 0.0 ! ! D51 D(5,4,11,13) -49.5407 -DE/DX = 0.0 ! ! D52 D(8,4,11,1) 179.0924 -DE/DX = 0.0 ! ! D53 D(8,4,11,12) -71.4098 -DE/DX = 0.0 ! ! D54 D(8,4,11,13) 73.8068 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 0.0003 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) 169.3128 -DE/DX = 0.0 ! ! D57 D(9,5,6,1) -169.3122 -DE/DX = 0.0 ! ! 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R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:49:30 2017.